HeteroFAM materials database (latest 200)

HeteroFAM HeteroFAM Home HeteroFAM HeteroFAM Solid Queue Omega Shell Back to Omega Shell Molecular-Solids Editor Back to Molecular-Solids Editor
id cod_id mformula xc theory unitcell initial_spin_penalties wannier_magnetization dly_magnetization bader_magnetization energy charge multiplicity genome created_at material_name
338 NULL Fe8O14 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 5, 9, 12, 21 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 11, 16, 20 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 18:29:02 AFe19O28To2
337 NULL Fe8O13 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 4, 5, 16, 18 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 9, 10, 11, 17 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 16:29:02 AFe16O29To2
336 NULL Fe8O12 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 5, 9, 13, 19 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 8, 12, 15 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 14:29:02 AFe19O24To2
335 NULL Fe8O12 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 5, 9, 13, 19 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 8, 12, 15 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 13:29:04 AFe18O24To
334 NULL Fe8O11 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 12, 14, 16, 17 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 5, 7, 10, 18 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 13:29:01 AFe16O25To2
333 NULL Fe8O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 3, 11, 12 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 7, 13, 15 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 09:29:01 AFe19O20To3
332 NULL Fe8O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 3, 11, 12 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 7, 13, 15 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 08:29:05 AFe19O20To2
331 NULL Fe8O9 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 4, 5, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3, 10, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 08:29:02 AFe19O18To3
330 NULL Fe8O9 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 4, 5, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3, 10, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 07:29:01 AFe19O18To2
329 NULL Fe8O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 8, 9, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2, 6, 10, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 11
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 01:29:01 AFe19O16To3
328 NULL Fe8O7 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 5, 6, 8, 13 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 7, 9, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 00:29:03 AFe19O14To3
327 NULL Fe8O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 8, 9, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2, 6, 10, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 11
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-12 00:29:02 AFe19O16To2
326 NULL Cr10O15 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 4, 6, 13, 22 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3, 14, 15, 23 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 18:29:05 ACr23O30To2
325 NULL Cr10O16 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 4, 9, 18, 19, 23 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 7, 12, 16, 24 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 18:29:02 ACr23O32To2
324 NULL Cr10O15 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 4, 6, 13, 22 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3, 14, 15, 23 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 17:29:04 ACr22O30To
323 NULL Cr10O16 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 4, 9, 18, 19, 23 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 7, 12, 16, 24 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 17:29:02 ACr23O32To2
322 NULL Cr10O14 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 5, 8, 11, 14, 17, 22 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 4, 12, 15, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 15:29:01 ACr20O31To2
321 NULL Cr10O14 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 5, 8, 11, 14, 17, 22 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 4, 12, 15, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 14:29:02 ACr20O31To2
320 NULL Cr10O13 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 7, 8, 15, 23 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 11, 13, 18, 21 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 13:29:03 ACr23O26To2
319 NULL Cr10O14 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 5, 8, 11, 14, 17, 22 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 4, 12, 15, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 13:29:02 ACr20O30To
318 NULL Cr10O11 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2, 10, 17, 18 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 6, 8, 12, 13, 21 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 10:29:02 ACr23O22To2
317 NULL Cr10O11 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2, 10, 17, 18 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 6, 8, 12, 13, 21 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 09:29:04 ACr23O22To2
316 NULL Cr10O12 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 3, 6, 8, 17, 19 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 11, 14, 18, 22 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 09:29:02 ACr23O24To2
315 NULL Cr10O11 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2, 10, 17, 18 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 6, 8, 12, 13, 21 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 08:29:03 ACr22O22To
314 NULL Cr10O12 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 3, 6, 8, 17, 19 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 11, 14, 18, 22 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 08:29:02 ACr22O24To
313 NULL Cr10O9 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 6, 10, 15, 17 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 7, 9, 11, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 03:29:04 ACr23O18To3
312 NULL Cr10O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 8, 12, 16 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 4, 15, 17, 18 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 03:29:01 ACr23O20To2
311 NULL Cr10O9 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 6, 10, 15, 17 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 7, 9, 11, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 02:29:03 ACr23O18To2
310 NULL Cr10O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 8, 12, 16 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 4, 15, 17, 18 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-06-11 02:29:01 ACr21O20
309 NULL Fe4H6O8 pbe theory{pspw} {"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = -4  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 4  
5 : type = O   wannier_magnetization = -1  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 1  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = H   wannier_magnetization = 1  
14 : type = H   wannier_magnetization = -1  
1 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 4  
10 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 1  
8 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
16 : type = H   wannier_magnetization = 0  
17 : type = H   wannier_magnetization = 0  
18 : type = H   wannier_magnetization = 0  
14 : type = H   wannier_magnetization = 0  
15 : type = H   wannier_magnetization = 0  
2 : type = Fe   wannier_magnetization = -4  
3 : type = Fe   wannier_magnetization = -5  
13 : type = H   wannier_magnetization = -1  
1 : Fe : 4.175449
2 : Fe : -3.707763
3 : Fe : -4.183595
4 : Fe : 3.736796
5 : O : -0.1636219999999997
6 : O : 0.03444599999999998
7 : O : 0.1707390000000002
8 : O : -0.06813899999999995
9 : O : 0.09994900000000007
10 : O : 0.0012489999999996115
11 : O : -0.09486000000000017
12 : O : -0.0006490000000001217
13 : H : 0.0
14 : H : 0.0
15 : H : 0.0
16 : H : 0.0
17 : H : 0.0
18 : H : 0.0
-243.30701541 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 15:30:05 H18ACvFe59NoO24To3XYZ
308 NULL Fe4H6O8 pbe theory{pspw} {"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -243.30701541 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 14:29:03 H12AFe55O16To3
307 NULL Fe4H6O8 pbe theory{pspw} {"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -243.30701541 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 13:29:08 H12AFe55O16To3
306 NULL Cr9O14 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 3, 10, 13, 17, 21 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 9, 16, 18 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 13:29:05 ACr18O31To2
305 NULL Cr9O15 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2, 14, 22 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 8, 12, 13, 17, 21 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 13:29:02 ACr21O30To2
304 NULL Fe4H6O8 pbe theory{pspw} {"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -243.30701541 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 12:29:11 H12AFe55O16To3
303 NULL Cr9O13 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2, 7, 15, 18 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 6, 11, 12, 17 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 12:29:08 ACr21O26To2
302 NULL Cr9O14 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 3, 10, 13, 17, 21 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 9, 16, 18 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 12:29:06 ACr18O30To
301 NULL Cr9O15 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2, 14, 22 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 8, 12, 13, 17, 21 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 12:29:05 ACr20O30To
300 NULL Cr9O12 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 5, 12, 16, 19 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 6, 9, 14, 18 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 12:29:02 ACr18O27To2
299 NULL Fe4H6O8 pbe theory{pspw} {"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -243.29284962 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 11:29:13 H12AFe37O16To3
298 NULL Cr9O11 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 4, 9, 13 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 3, 10, 12, 15, 19 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 11:29:10 ACr18O25To3
297 NULL Cr9O12 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 5, 12, 16, 19 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 6, 9, 14, 18 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 11:29:09 ACr18O25
296 NULL Cr9O13 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2, 7, 15, 18 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 6, 11, 12, 17 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 11:29:08 ACr19O26
295 NULL Cr9O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 3, 10, 11, 14 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 8, 9, 13 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 11:29:05 ACr21O16To3
294 NULL Cr9O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 7, 11, 13, 17 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3, 6, 12, 18 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 11:29:02 ACr21O20To3
293 NULL Fe4H6O8 pbe theory{pspw} {"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -243.26210417 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 10:29:09 H12AFe27O16To3
292 NULL Cr9O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 3, 10, 11, 14 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 8, 9, 13 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 10:29:07 ACr21O16To2
291 NULL Cr9O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 7, 11, 13, 17 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3, 6, 12, 18 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 10:29:06 ACr19O20To
290 NULL Cr9O11 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 4, 9, 13 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 3, 10, 12, 15, 19 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 10:29:04 ACr18O23
289 NULL Cr9O9 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 8, 11, 12, 14, 15 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2, 3, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 10:29:02 ACr21O18To3
288 NULL Cr8O14 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 6, 9, 12, 15, 16 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2, 14 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 09:29:06 ACr19O28To2
287 NULL Fe4H6O8 pbe theory{pspw} {"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -243.21375407 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 09:29:05 H12AFe21O16To3
286 NULL Cr9O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 3, 10, 11, 14 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 8, 9, 13 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 09:29:03 ACr19O16
285 NULL Cr9O9 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 8, 11, 12, 14, 15 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2, 3, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 09:29:02 ACr19O18
284 NULL Cr8O14 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 6, 9, 12, 15, 16 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2, 14 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 08:29:06 ACr18O28To
283 NULL Fe4H6O8 pbe theory{pspw} {"a": 20.000244715, "b": 20.000244715, "c": 20.000244715, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[20.000244715, 0.0, 0.0], [0.0, 20.000244715, 0.0], [0.0, 0.0, 20.000244715]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 08:29:05 H12AFe13O16To3
282 NULL Cr8O12 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 4, 5, 10, 11, 14 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 18 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 08:29:02 ACr19O24To2
281 NULL Cr8O12 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 4, 5, 10, 11, 14 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 18 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 07:29:05 ACr19O24To2
280 NULL Cr8O13 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2, 12, 20 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 5, 11, 13, 14 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 07:29:02 ACr19O26To2
279 NULL Cr8O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 5, 17, 18 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 6, 12, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 06:29:02 ACr19O20To3
278 NULL Cr8O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 5, 17, 18 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 6, 12, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 05:29:04 ACr18O20To
277 NULL Cr8O11 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 3, 8, 10 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 5, 7, 12, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 05:29:01 ACr16O25To3
276 NULL Cr8O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 5, 8, 12 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 4, 15, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 04:29:05 ACr19O16To3
275 NULL Cr8O9 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 3, 9, 11, 16 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 5, 6, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 04:29:02 ACr19O18To3
274 NULL Cr8O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 5, 8, 12 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 4, 15, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 03:29:04 ACr19O16To2
273 NULL Cr8O9 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 3, 9, 11, 16 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 5, 6, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 03:29:02 ACr19O18To2
272 NULL Cr7O12 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 15, 16 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 4, 8, 9, 10 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 01:29:04 ACr17O24To3
271 NULL Cr8O7 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 3, 12, 14 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 5, 7, 9, 11 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 01:29:01 ACr19O14To3
270 NULL Cr7O12 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 15, 16 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 4, 8, 9, 10 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 00:29:04 ACr16O24To
269 NULL Cr8O7 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 3, 12, 14 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 5, 7, 9, 11 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-30 00:29:02 ACr18O14To
268 NULL Cr7O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 8, 12, 14, 15 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3, 11 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-29 21:29:05 ACr17O20To3
267 NULL Cr7O11 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 3, 6, 14 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 10, 13 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-29 21:29:02 ACr17O22To3
266 NULL Cr7O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 6, 12 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 5, 8, 9 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-29 18:29:04 ACr17O16To3
265 NULL Cr7O9 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 3, 7 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 5, 10, 15, 16 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-29 18:29:02 ACr14O21To3
264 NULL Cr7O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 3, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 8, 12, 14, 15 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-29 16:29:02 ACr17O20To3
263 NULL Cr7O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 3, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 8, 12, 14, 15 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-29 15:29:04 ACr17O20To2
262 NULL Cr7O7 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 4, 11, 13 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 3, 7, 14 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} NULL 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-29 15:29:01 ACr17O14To3
261 NULL F15Fe24H9O33 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 15, 16, 28, 29, 41, 42, 55, 56, 69, 70 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 14, 17, 27, 30, 40, 43, 54, 57, 68, 71 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = H   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = F   wannier_magnetization = 0  
11 : type = F   wannier_magnetization = 0  
12 : type = F   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = Fe   wannier_magnetization = 5  
15 : type = Fe   wannier_magnetization = -5  
16 : type = Fe   wannier_magnetization = -5  
17 : type = Fe   wannier_magnetization = 5  
18 : type = H   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
22 : type = O   wannier_magnetization = 0  
23 : type = F   wannier_magnetization = 0  
24 : type = F   wannier_magnetization = 0  
25 : type = F   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = Fe   wannier_magnetization = 5  
28 : type = Fe   wannier_magnetization = -5  
29 : type = Fe   wannier_magnetization = -5  
30 : type = Fe   wannier_magnetization = 5  
31 : type = H   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
33 : type = O   wannier_magnetization = 0  
34 : type = O   wannier_magnetization = 0  
35 : type = O   wannier_magnetization = 0  
36 : type = F   wannier_magnetization = 0  
37 : type = F   wannier_magnetization = 0  
38 : type = F   wannier_magnetization = 0  
39 : type = O   wannier_magnetization = 0  
40 : type = Fe   wannier_magnetization = 5  
41 : type = Fe   wannier_magnetization = -5  
42 : type = Fe   wannier_magnetization = -5  
43 : type = Fe   wannier_magnetization = 5  
44 : type = H   wannier_magnetization = 0  
45 : type = H   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = O   wannier_magnetization = 0  
50 : type = F   wannier_magnetization = 0  
51 : type = O   wannier_magnetization = 0  
52 : type = F   wannier_magnetization = 0  
53 : type = O   wannier_magnetization = 0  
54 : type = Fe   wannier_magnetization = 5  
55 : type = Fe   wannier_magnetization = -5  
56 : type = Fe   wannier_magnetization = -5  
57 : type = Fe   wannier_magnetization = 5  
58 : type = H   wannier_magnetization = 0  
59 : type = H   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
64 : type = F   wannier_magnetization = 0  
65 : type = O   wannier_magnetization = 0  
66 : type = F   wannier_magnetization = 0  
67 : type = O   wannier_magnetization = 0  
68 : type = Fe   wannier_magnetization = 5  
69 : type = Fe   wannier_magnetization = -5  
70 : type = Fe   wannier_magnetization = -5  
71 : type = Fe   wannier_magnetization = 5  
72 : type = H   wannier_magnetization = 0  
73 : type = H   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
78 : type = F   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
80 : type = F   wannier_magnetization = 0  
81 : type = O   wannier_magnetization = 0  
12 : type = F   wannier_magnetization = 0  
25 : type = F   wannier_magnetization = 0  
80 : type = F   wannier_magnetization = 0  
66 : type = F   wannier_magnetization = 0  
11 : type = F   wannier_magnetization = 0  
52 : type = F   wannier_magnetization = 0  
24 : type = F   wannier_magnetization = 0  
10 : type = F   wannier_magnetization = 0  
23 : type = F   wannier_magnetization = 0  
36 : type = F   wannier_magnetization = 0  
37 : type = F   wannier_magnetization = 0  
38 : type = F   wannier_magnetization = 0  
50 : type = F   wannier_magnetization = 0  
78 : type = F   wannier_magnetization = 0  
64 : type = F   wannier_magnetization = 0  
71 : type = Fe   wannier_magnetization = 5  
57 : type = Fe   wannier_magnetization = 5  
43 : type = Fe   wannier_magnetization = 5  
27 : type = Fe   wannier_magnetization = 5  
14 : type = Fe   wannier_magnetization = 5  
54 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = 5  
40 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
17 : type = Fe   wannier_magnetization = 5  
30 : type = Fe   wannier_magnetization = 5  
51 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
65 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
39 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
81 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
67 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 1  
34 : type = O   wannier_magnetization = 0  
53 : type = O   wannier_magnetization = -1  
8 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
33 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
49 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
22 : type = O   wannier_magnetization = 0  
35 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
45 : type = H   wannier_magnetization = 1  
56 : type = Fe   wannier_magnetization = -5  
42 : type = Fe   wannier_magnetization = -5  
70 : type = Fe   wannier_magnetization = -5  
28 : type = Fe   wannier_magnetization = -5  
15 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
29 : type = Fe   wannier_magnetization = -5  
41 : type = Fe   wannier_magnetization = -5  
69 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
55 : type = Fe   wannier_magnetization = -5  
16 : type = Fe   wannier_magnetization = -5  
5 : type = H   wannier_magnetization = -1  
1 : Fe : 4.155501
2 : Fe : -4.152374999999999
3 : Fe : -4.100211
4 : Fe : 4.079606
5 : H : 0.0
6 : O : 0.0003929999999998657
7 : O : -0.010998000000000285
8 : O : 0.05147199999999996
9 : O : -0.011035000000000128
10 : F : -0.020802999999999905
11 : F : 0.03161299999999967
12 : F : 0.031379999999999963
13 : O : -0.05423599999999995
14 : Fe : 4.166341
15 : Fe : -4.152317999999999
16 : Fe : -4.100205
17 : Fe : 4.083345
18 : H : 0.0
19 : O : -0.0069710000000000605
20 : O : -0.011163000000000256
21 : O : 0.05146899999999999
22 : O : -0.020290999999999837
23 : F : -0.023089000000000137
24 : F : 0.03161200000000042
25 : F : 0.0313699999999999
26 : O : -0.05690499999999998
27 : Fe : 4.16652
28 : Fe : -4.149388999999999
29 : Fe : -4.094535
30 : Fe : 4.083367
31 : H : 0.0
32 : O : -0.006981000000000126
33 : O : -0.019600999999999758
34 : O : 0.04847099999999971
35 : O : -0.02024299999999979
36 : F : -0.02328000000000019
37 : F : 0.0255930000000002
38 : F : 0.026110000000000078
39 : O : -0.056937000000000015
40 : Fe : 4.150228
41 : Fe : -4.139272
42 : Fe : -4.171724
43 : Fe : 4.17069
44 : H : 0.0
45 : H : 0.0
46 : O : -0.08452700000000002
47 : O : 0.0468989999999998
48 : O : 0.029422999999999977
49 : O : 0.013695000000000235
50 : F : -0.02545799999999998
51 : O : 0.04204000000000008
52 : F : 0.027919999999999945
53 : O : -0.049204000000000025
54 : Fe : 4.1563360000000005
55 : Fe : -4.1392869999999995
56 : Fe : -4.17172
57 : Fe : 4.17435
58 : H : 0.0
59 : H : 0.0
60 : O : -0.08649600000000035
61 : O : 0.04695999999999989
62 : O : 0.02941500000000019
63 : O : 0.00819700000000001
64 : F : -0.02813599999999994
65 : O : 0.04192299999999971
66 : F : 0.027918999999999805
67 : O : -0.051068000000000335
68 : Fe : 4.156274000000001
69 : Fe : -4.132171
70 : Fe : -4.166796
71 : Fe : 4.1744140000000005
72 : H : 0.0
73 : H : 0.0
74 : O : -0.0865790000000004
75 : O : 0.04152200000000006
76 : O : 0.02789799999999998
77 : O : 0.008272999999999975
78 : F : -0.028144999999999865
79 : O : 0.03952800000000023
80 : F : 0.025344000000000033
81 : O : -0.05126000000000008
-1568.75682786 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-27 16:29:09 H27ACvF45Fe119NoO99To3XYZ
260 NULL F15Fe24H9O33 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 15, 16, 28, 29, 41, 42, 55, 56, 69, 70 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 14, 17, 27, 30, 40, 43, 54, 57, 68, 71 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1568.75682786 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-27 15:29:02 H18AF30Fe95O66To3
259 NULL F15Fe24H9O33 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 15, 16, 28, 29, 41, 42, 55, 56, 69, 70 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 14, 17, 27, 30, 40, 43, 54, 57, 68, 71 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1568.75682786 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-27 14:29:02 H18AF30Fe95O66To3
258 NULL F15Fe24H9O33 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 15, 16, 28, 29, 41, 42, 55, 56, 69, 70 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 14, 17, 27, 30, 40, 43, 54, 57, 68, 71 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1568.75682786 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-27 13:29:03 H18AF30Fe95O66To3
257 NULL F15Fe24H9O33 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 15, 16, 28, 29, 41, 42, 55, 56, 69, 70 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 14, 17, 27, 30, 40, 43, 54, 57, 68, 71 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1568.75682786 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-27 12:29:03 H18AF30Fe95O66To3
256 NULL F15Fe24H9O33 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 15, 16, 28, 29, 41, 42, 55, 56, 69, 70 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 14, 17, 27, 30, 40, 43, 54, 57, 68, 71 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1568.75682786 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-27 11:29:02 H18AF30Fe95O66To3
255 NULL F15Fe24H9O33 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 15, 16, 28, 29, 41, 42, 55, 56, 69, 70 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 14, 17, 27, 30, 40, 43, 54, 57, 68, 71 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1568.75682786 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-27 10:29:03 H18AF30Fe95O66To3
254 NULL F15Fe24H9O33 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 15, 16, 28, 29, 41, 42, 55, 56, 69, 70 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 14, 17, 27, 30, 40, 43, 54, 57, 68, 71 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1568.75682786 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-27 09:29:02 H18AF30Fe95O66To3
253 NULL F15Fe24H9O33 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 15, 16, 28, 29, 41, 42, 55, 56, 69, 70 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 14, 17, 27, 30, 40, 43, 54, 57, 68, 71 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1568.75682786 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-27 08:29:03 H18AF30Fe95O66To3
252 NULL F15Fe24H9O33 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 15, 16, 28, 29, 41, 42, 55, 56, 69, 70 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 14, 17, 27, 30, 40, 43, 54, 57, 68, 71 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1568.75680719 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-27 07:29:03 H18AF30Fe84O66To3
251 NULL F2Fe24H22O46 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 48, 51, 64, 67, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 49, 50, 65, 66, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = -5  
5 : type = H   wannier_magnetization = -1  
6 : type = H   wannier_magnetization = 1  
7 : type = H   wannier_magnetization = 1  
8 : type = H   wannier_magnetization = -1  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 1  
14 : type = O   wannier_magnetization = -1  
15 : type = O   wannier_magnetization = -1  
16 : type = O   wannier_magnetization = 1  
17 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = -5  
21 : type = H   wannier_magnetization = 0  
22 : type = H   wannier_magnetization = 1  
23 : type = H   wannier_magnetization = 1  
24 : type = H   wannier_magnetization = -1  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = -1  
31 : type = O   wannier_magnetization = -1  
32 : type = O   wannier_magnetization = 1  
33 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = -5  
37 : type = H   wannier_magnetization = -1  
38 : type = H   wannier_magnetization = 0  
39 : type = H   wannier_magnetization = -1  
40 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 1  
45 : type = O   wannier_magnetization = 0  
46 : type = F   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 1  
48 : type = Fe   wannier_magnetization = -5  
49 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = -5  
52 : type = H   wannier_magnetization = -1  
53 : type = H   wannier_magnetization = 0  
54 : type = H   wannier_magnetization = 0  
55 : type = H   wannier_magnetization = -1  
56 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 1  
61 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 1  
64 : type = Fe   wannier_magnetization = -5  
65 : type = Fe   wannier_magnetization = 5  
66 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = -5  
68 : type = H   wannier_magnetization = -1  
69 : type = H   wannier_magnetization = 1  
70 : type = H   wannier_magnetization = 1  
71 : type = H   wannier_magnetization = -1  
72 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 1  
77 : type = O   wannier_magnetization = -1  
78 : type = O   wannier_magnetization = -1  
79 : type = O   wannier_magnetization = 1  
80 : type = Fe   wannier_magnetization = -5  
81 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = -5  
84 : type = H   wannier_magnetization = 1  
85 : type = H   wannier_magnetization = 1  
86 : type = H   wannier_magnetization = 0  
87 : type = O   wannier_magnetization = 0  
88 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = F   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = -1  
93 : type = O   wannier_magnetization = -1  
94 : type = O   wannier_magnetization = 0  
46 : type = F   wannier_magnetization = 0  
91 : type = F   wannier_magnetization = 0  
82 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = 5  
65 : type = Fe   wannier_magnetization = 5  
66 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
81 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
49 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
44 : type = O   wannier_magnetization = -1  
76 : type = O   wannier_magnetization = -1  
94 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = -1  
32 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = -1  
63 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 1  
40 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 1  
14 : type = O   wannier_magnetization = 1  
77 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
56 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
87 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 1  
30 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
72 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
88 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
68 : type = H   wannier_magnetization = 1  
37 : type = H   wannier_magnetization = 1  
5 : type = H   wannier_magnetization = 0  
21 : type = H   wannier_magnetization = 1  
71 : type = H   wannier_magnetization = 1  
17 : type = Fe   wannier_magnetization = -5  
33 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = -5  
67 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
48 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
80 : type = Fe   wannier_magnetization = -5  
64 : type = Fe   wannier_magnetization = -5  
38 : type = H   wannier_magnetization = -1  
85 : type = H   wannier_magnetization = -1  
6 : type = H   wannier_magnetization = -1  
70 : type = H   wannier_magnetization = -1  
1 : Fe : -4.174099
2 : Fe : 4.166379
3 : Fe : 4.141829
4 : Fe : -4.167356
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : 0.02429300000000012
10 : O : -0.04110300000000011
11 : O : -0.04224799999999984
12 : O : 0.013450000000000184
13 : O : 0.04682399999999998
14 : O : -0.05512400000000017
15 : O : -0.053315
16 : O : 0.04814600000000002
17 : Fe : -4.175769
18 : Fe : 4.168138
19 : Fe : 4.16275
20 : Fe : -4.172495
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : 0.027225000000000055
26 : O : -0.028725999999999807
27 : O : -0.043611999999999984
28 : O : 0.01493100000000025
29 : O : 0.04764299999999988
30 : O : -0.05244900000000019
31 : O : -0.055486000000000146
32 : O : 0.053901999999999894
33 : Fe : -4.1757290000000005
34 : Fe : 4.1053239999999995
35 : Fe : 4.145471
36 : Fe : -4.180338
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : O : 0.021381000000000316
41 : O : -0.012286999999999715
42 : O : -0.018786999999999665
43 : O : 0.014323999999999781
44 : O : 0.05071599999999998
45 : O : -0.05594699999999975
46 : F : -0.02685000000000004
47 : O : 0.05170699999999995
48 : Fe : -4.161164
49 : Fe : 4.173116
50 : Fe : 4.176639000000001
51 : Fe : -4.163279
52 : H : 0.0
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : O : 0.03900999999999977
57 : O : -0.0126949999999999
58 : O : -0.02670299999999992
59 : O : 0.02382799999999996
60 : O : 0.05789199999999983
61 : O : -0.05140699999999976
62 : O : -0.04739699999999969
63 : O : 0.050592000000000414
64 : Fe : -4.138602
65 : Fe : 4.170126
66 : Fe : 4.178562
67 : Fe : -4.164874
68 : H : 0.0
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : O : 0.042616999999999905
73 : O : -0.016840999999999884
74 : O : -0.02723299999999984
75 : O : 0.040454999999999686
76 : O : 0.05360200000000015
77 : O : -0.04978199999999999
78 : O : -0.05057500000000026
79 : O : 0.05362700000000009
80 : Fe : -4.1512519999999995
81 : Fe : 4.173593
82 : Fe : 4.171099
83 : Fe : -4.114724
84 : H : 0.0
85 : H : 0.0
86 : H : 0.0
87 : O : 0.023540999999999812
88 : O : -0.00868100000000016
89 : O : -0.0181009999999997
90 : O : 0.01780500000000007
91 : F : 0.026349999999999874
92 : O : -0.05114099999999988
93 : O : -0.050661999999999985
94 : O : 0.05993600000000043
-1469.61381618 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 15:29:09 H66ACvF6Fe119NoO138To3XYZ
250 NULL F2Fe24H22O46 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 48, 51, 64, 67, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 49, 50, 65, 66, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1469.61381618 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 14:29:03 H44AF4Fe95O92To3
249 NULL F2Fe24H22O46 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 48, 51, 64, 67, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 49, 50, 65, 66, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1469.61381618 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 13:29:02 H44AF4Fe95O92To3
248 NULL F2Fe24H22O46 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 48, 51, 64, 67, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 49, 50, 65, 66, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1469.61381618 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 12:29:02 H44AF4Fe95O92To3
247 NULL F2Fe24H22O46 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 48, 51, 64, 67, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 49, 50, 65, 66, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1469.61381618 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 11:29:03 H44AF4Fe95O92To3
246 NULL F2Fe24H22O46 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 48, 51, 64, 67, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 49, 50, 65, 66, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1469.61381618 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 10:29:02 H44AF4Fe95O92To3
245 NULL F2Fe24H22O46 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 48, 51, 64, 67, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 49, 50, 65, 66, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1469.61381618 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 09:29:03 H44AF4Fe95O92To3
244 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 3, 19, 35, 51, 67, 83, 4, 20, 36, 52, 68, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 2, 18, 34, 50, 66, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
17 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = -5  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
33 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = -5  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = -5  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
65 : type = Fe   wannier_magnetization = 5  
66 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = -5  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
81 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = -5  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = 0  
34 : type = Fe   wannier_magnetization = 5  
49 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = 5  
17 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
65 : type = Fe   wannier_magnetization = 5  
33 : type = Fe   wannier_magnetization = 5  
66 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = 5  
81 : type = Fe   wannier_magnetization = 5  
91 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
52 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
67 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
1 : Fe : 4.390569
2 : Fe : 4.3949869999999995
3 : Fe : -4.395139
4 : Fe : -4.390571
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.23468
10 : O : -0.23919099999999993
11 : O : 0.23916899999999996
12 : O : 0.2346790000000003
13 : O : -0.020648
14 : O : -0.022067999999999977
15 : O : 0.022079000000000182
16 : O : 0.021002999999999883
17 : Fe : 4.394968
18 : Fe : 4.394966
19 : Fe : -4.395143
20 : Fe : -4.394969000000001
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : -0.23919500000000005
26 : O : -0.23916899999999996
27 : O : 0.23917199999999994
28 : O : 0.2391709999999998
29 : O : -0.022078000000000042
30 : O : -0.022061999999999582
31 : O : 0.022094000000000058
32 : O : 0.022100999999999704
33 : Fe : 4.394966
34 : Fe : 4.390568
35 : Fe : -4.39057
36 : Fe : -4.39499
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : -0.2391949999999996
42 : O : -0.23468800000000023
43 : O : 0.23470900000000006
44 : O : 0.23919099999999993
45 : O : -0.022082000000000157
46 : O : -0.02098399999999989
47 : O : 0.02102100000000018
48 : O : 0.02209899999999987
49 : Fe : 4.39057
50 : Fe : 4.39499
51 : Fe : -4.394966
52 : Fe : -4.390568
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : -0.23468899999999993
58 : O : -0.23919199999999963
59 : O : 0.2391949999999996
60 : O : 0.23466599999999982
61 : O : -0.02102000000000004
62 : O : -0.02209899999999987
63 : O : 0.022060999999999886
64 : O : 0.02098500000000003
65 : Fe : 4.395143
66 : Fe : 4.394969000000001
67 : Fe : -4.394967
68 : Fe : -4.394966
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : -0.23917199999999994
74 : O : -0.2391709999999998
75 : O : 0.23919500000000005
76 : O : 0.23916899999999996
77 : O : -0.022094000000000058
78 : O : -0.022079000000000182
79 : O : 0.022078000000000042
80 : O : 0.022060999999999886
81 : Fe : 4.3951400000000005
82 : Fe : 4.390571
83 : Fe : -4.390569
84 : Fe : -4.3949869999999995
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : -0.23916899999999996
90 : O : -0.2346790000000003
91 : O : 0.23468
92 : O : 0.23919099999999993
93 : O : -0.022078000000000042
94 : O : -0.021003000000000327
95 : O : 0.020648
96 : O : 0.022067999999999977
-1454.06497364 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 08:29:24 H72ACvFe119NoO144To3XYZ
243 NULL F2Fe24H22O46 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 48, 51, 64, 67, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 49, 50, 65, 66, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1469.61381618 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 08:29:16 H44AF4Fe95O92To3
242 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = H   wannier_magnetization = 1  
6 : type = H   wannier_magnetization = -1  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = -1  
14 : type = O   wannier_magnetization = 1  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = -1  
17 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = 5  
21 : type = H   wannier_magnetization = 1  
22 : type = H   wannier_magnetization = -1  
23 : type = H   wannier_magnetization = -1  
24 : type = H   wannier_magnetization = 1  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = -1  
30 : type = O   wannier_magnetization = 1  
31 : type = O   wannier_magnetization = 1  
32 : type = O   wannier_magnetization = -1  
33 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = 5  
37 : type = H   wannier_magnetization = 1  
38 : type = H   wannier_magnetization = -1  
39 : type = H   wannier_magnetization = -1  
40 : type = H   wannier_magnetization = 1  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = -1  
46 : type = O   wannier_magnetization = 1  
47 : type = O   wannier_magnetization = 1  
48 : type = O   wannier_magnetization = -1  
49 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = 5  
53 : type = H   wannier_magnetization = 1  
54 : type = H   wannier_magnetization = -1  
55 : type = H   wannier_magnetization = -1  
56 : type = H   wannier_magnetization = 1  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = -1  
62 : type = O   wannier_magnetization = 1  
63 : type = O   wannier_magnetization = 1  
64 : type = O   wannier_magnetization = -1  
65 : type = Fe   wannier_magnetization = 5  
66 : type = Fe   wannier_magnetization = -5  
67 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = 5  
69 : type = H   wannier_magnetization = 1  
70 : type = H   wannier_magnetization = -1  
71 : type = H   wannier_magnetization = -1  
72 : type = H   wannier_magnetization = 1  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = -1  
78 : type = O   wannier_magnetization = 1  
79 : type = O   wannier_magnetization = 1  
80 : type = O   wannier_magnetization = -1  
81 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = 5  
85 : type = H   wannier_magnetization = 0  
86 : type = H   wannier_magnetization = -1  
87 : type = H   wannier_magnetization = -1  
88 : type = H   wannier_magnetization = 1  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 1  
95 : type = O   wannier_magnetization = 1  
96 : type = O   wannier_magnetization = -1  
17 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = 5  
65 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
49 : type = Fe   wannier_magnetization = 5  
81 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = 5  
33 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = 5  
31 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
67 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = -5  
66 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = -5  
82 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = -5  
1 : Fe : 4.165349
2 : Fe : -4.161346
3 : Fe : -4.161346
4 : Fe : 4.16526
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.02767199999999992
10 : O : 0.02093799999999968
11 : O : 0.020942000000000238
12 : O : -0.02767900000000001
13 : O : -0.05333999999999994
14 : O : 0.051585000000000214
15 : O : 0.051597000000000115
16 : O : -0.05339399999999994
17 : Fe : 4.1652629999999995
18 : Fe : -4.16535
19 : Fe : -4.16535
20 : Fe : 4.165351
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : -0.027671000000000223
26 : O : 0.02769099999999991
27 : O : 0.02783099999999994
28 : O : -0.02767599999999959
29 : O : -0.05333800000000011
30 : O : 0.053385000000000016
31 : O : 0.05339999999999989
32 : O : -0.053393000000000246
33 : Fe : 4.161351000000001
34 : Fe : -4.165347000000001
35 : Fe : -4.165346
36 : Fe : 4.1613489999999995
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : -0.020919999999999828
42 : O : 0.027781000000000056
43 : O : 0.027743000000000073
44 : O : -0.020925000000000082
45 : O : -0.051584000000000074
46 : O : 0.053386000000000156
47 : O : 0.05340199999999973
48 : O : -0.051592000000000304
49 : Fe : 4.165346
50 : Fe : -4.1613489999999995
51 : Fe : -4.161351000000001
52 : Fe : 4.165347000000001
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : -0.027743000000000073
58 : O : 0.020925000000000082
59 : O : 0.020919999999999828
60 : O : -0.027781000000000056
61 : O : -0.05340199999999973
62 : O : 0.051592000000000304
63 : O : 0.051584000000000074
64 : O : -0.053386000000000156
65 : Fe : 4.16535
66 : Fe : -4.165351
67 : Fe : -4.1652629999999995
68 : Fe : 4.16535
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : -0.02783099999999994
74 : O : 0.02767599999999959
75 : O : 0.027671000000000223
76 : O : -0.02769099999999991
77 : O : -0.05339999999999989
78 : O : 0.053393000000000246
79 : O : 0.05333800000000011
80 : O : -0.053385000000000016
81 : Fe : 4.161346
82 : Fe : -4.16526
83 : Fe : -4.165349
84 : Fe : 4.161346
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : -0.020942000000000238
90 : O : 0.02767900000000001
91 : O : 0.02767199999999992
92 : O : -0.02093799999999968
93 : O : -0.051597000000000115
94 : O : 0.05339399999999994
95 : O : 0.05333999999999994
96 : O : -0.051585000000000214
-1454.35778228 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 08:29:09 H72ACvFe119NoO144To3XYZ
241 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.35778228 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 07:29:06 H48AFe95O96To3
240 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 3, 19, 35, 51, 67, 83, 4, 20, 36, 52, 68, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 2, 18, 34, 50, 66, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.06497364 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 07:29:04 H48AFe95O96To3
239 NULL F2Fe24H22O46 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 48, 51, 64, 67, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 49, 50, 65, 66, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1469.61381618 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 07:29:02 H44AF4Fe95O92To3
238 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.35778228 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 06:29:07 H48AFe95O96To3
237 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 3, 19, 35, 51, 67, 83, 4, 20, 36, 52, 68, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 2, 18, 34, 50, 66, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.06497364 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 06:29:04 H48AFe95O96To3
236 NULL F2Fe24H22O46 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 48, 51, 64, 67, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 49, 50, 65, 66, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1469.61381618 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 06:29:02 H44AF4Fe95O92To3
235 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.35778228 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 05:29:06 H48AFe95O96To3
234 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 3, 19, 35, 51, 67, 83, 4, 20, 36, 52, 68, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 2, 18, 34, 50, 66, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.06497364 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 05:29:04 H48AFe95O96To3
233 NULL F2Fe24H22O46 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 48, 51, 64, 67, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 49, 50, 65, 66, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1469.59228783 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 05:29:02 H44AF4Fe60O92To3
232 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.35778228 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 04:29:05 H48AFe95O96To3
231 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 3, 19, 35, 51, 67, 83, 4, 20, 36, 52, 68, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 2, 18, 34, 50, 66, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.06497364 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 04:29:03 H48AFe95O96To3
230 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.35778228 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 03:29:04 H48AFe95O96To3
229 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 3, 19, 35, 51, 67, 83, 4, 20, 36, 52, 68, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 2, 18, 34, 50, 66, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.06497364 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 03:29:02 H48AFe95O96To3
228 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.35778228 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 02:29:04 H48AFe95O96To3
227 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 3, 19, 35, 51, 67, 83, 4, 20, 36, 52, 68, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 2, 18, 34, 50, 66, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.06497364 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 02:29:02 H48AFe95O96To3
226 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.35778228 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 01:29:05 H48AFe95O96To3
225 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 3, 19, 35, 51, 67, 83, 4, 20, 36, 52, 68, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 2, 18, 34, 50, 66, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.06497364 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 01:29:03 H48AFe95O96To3
224 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.35778228 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 00:29:04 H48AFe95O96To3
223 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 3, 19, 35, 51, 67, 83, 4, 20, 36, 52, 68, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 2, 18, 34, 50, 66, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.06497364 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-17 00:29:02 H48AFe95O96To3
222 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.35778228 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-16 23:29:04 H48AFe95O96To3
221 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 3, 19, 35, 51, 67, 83, 4, 20, 36, 52, 68, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 2, 18, 34, 50, 66, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.06497364 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-16 23:29:02 H48AFe95O96To3
220 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1454.35668823 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-16 22:29:03 H48AFe68O96To3
219 NULL Fe24H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 3, 19, 35, 51, 67, 83, 4, 20, 36, 52, 68, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 2, 18, 34, 50, 66, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -1453.98842205 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-16 22:29:02 H48AFe58O96To3
218 NULL Fe4O6 pbe theory{pspw} {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 3  
2 : type = Fe   wannier_magnetization = -10  
3 : type = Fe   wannier_magnetization = -3  
4 : type = Fe   wannier_magnetization = 10  
5 : type = O   wannier_magnetization = -1  
6 : type = O   wannier_magnetization = -2  
7 : type = O   wannier_magnetization = -6  
8 : type = O   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = 2  
10 : type = O   wannier_magnetization = 6  
4 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
8 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
1 : Fe : 3.550456
2 : Fe : -3.557997
3 : Fe : -3.550456
4 : Fe : 3.557997
5 : O : -0.0024640000000002438
6 : O : -0.0034479999999996735
7 : O : -0.0024890000000001855
8 : O : 0.0024640000000002438
9 : O : 0.0034479999999996735
10 : O : 0.002489999999999881
-208.00272223 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-16 14:29:10 ACvFe59NoO18To3XYZ
217 NULL Fe4O6 pbe theory{pspw} {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[ { "atoms": [ 1, 4 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -4  
2 : type = Fe   wannier_magnetization = 10  
3 : type = Fe   wannier_magnetization = 3  
4 : type = Fe   wannier_magnetization = -10  
5 : type = O   wannier_magnetization = 2  
6 : type = O   wannier_magnetization = 2  
7 : type = O   wannier_magnetization = 5  
8 : type = O   wannier_magnetization = -1  
9 : type = O   wannier_magnetization = -1  
10 : type = O   wannier_magnetization = -6  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
5 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
4 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
1 : Fe : -3.5509429999999997
2 : Fe : 3.5580819999999997
3 : Fe : 3.5509429999999997
4 : Fe : -3.5580810000000005
5 : O : 0.0025689999999998214
6 : O : 0.0025820000000003063
7 : O : 0.0025140000000001272
8 : O : -0.0025689999999998214
9 : O : -0.0025809999999997224
10 : O : -0.002513999999999683
-208.00272212 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-16 14:29:03 ACvFe55NoO18To3XYZ
216 NULL Fe4O6 pbe theory{pspw} {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[ { "atoms": [ 1, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 0  
2 : type = Fe   wannier_magnetization = 0  
4 : type = Fe   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 1  
7 : type = O   wannier_magnetization = -2  
8 : type = O   wannier_magnetization = -1  
9 : type = O   wannier_magnetization = 1  
10 : type = O   wannier_magnetization = 1  
2 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
7 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
1 : Fe : -3.8544129999999996
2 : Fe : 3.8571940000000002
3 : Fe : -3.8544129999999996
4 : Fe : 3.8571940000000002
5 : O : -0.0009180000000004185
6 : O : -0.0009180000000004185
7 : O : -0.0009170000000002787
8 : O : -0.0009319999999997108
9 : O : -0.0009319999999997108
10 : O : -0.0009310000000000151
-208.04136222 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-16 10:29:10 ACvFe41NoO18To3XYZ
215 NULL Fe4O6 pbe theory{pspw} {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[ { "atoms": [ 3, 4 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 0  
2 : type = Fe   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = 1  
4 : type = Fe   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = -1  
2 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
8 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
4 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
1 : Fe : 3.840553
2 : Fe : 3.849246
3 : Fe : -3.840553
4 : Fe : -3.8492450000000002
5 : O : -0.028749000000000358
6 : O : -0.028749000000000358
7 : O : -0.028749000000000358
8 : O : 0.028749000000000358
9 : O : 0.028749000000000358
10 : O : 0.028749000000000358
-208.01160993 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-16 10:29:03 ACvFe49NoO18To3XYZ
214 NULL Fe4O6 pbe theory{pspw} {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[ { "atoms": [ 1, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -208.04136222 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-16 09:29:02 AFe37O12To3
213 NULL Fe4O6 pbe theory{pspw} {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[ { "atoms": [ 2, 4 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -1  
2 : type = Fe   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = 2  
4 : type = Fe   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = -1  
6 : type = O   wannier_magnetization = -1  
7 : type = O   wannier_magnetization = 2  
8 : type = O   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = -1  
10 : type = O   wannier_magnetization = -1  
3 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
7 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
4 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
1 : Fe : 3.854414
2 : Fe : -3.8571940000000002
3 : Fe : 3.854414
4 : Fe : -3.857193
5 : O : 0.0009180000000004185
6 : O : 0.0009180000000004185
7 : O : 0.0009180000000004185
8 : O : 0.0009319999999997108
9 : O : 0.0009319999999997108
10 : O : 0.0009329999999998506
-208.04136222 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-16 07:29:09 ACvFe41NoO18To3XYZ
212 NULL Fe4O6 pbe theory{pspw} {"a": 5.43464779, "b": 5.43464779, "c": 5.43464779, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[4.464137172, 3.099389689, 0.0], [0.0, 5.43464779, 0.0], [1.6213983280000002, 3.099389689, 4.15933122]]}
[ { "atoms": [ 1, 2 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 3, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 1  
2 : type = Fe   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = 1  
4 : type = Fe   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 1  
7 : type = O   wannier_magnetization = -2  
8 : type = O   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = -1  
10 : type = O   wannier_magnetization = -1  
4 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
7 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
2 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
1 : Fe : -3.8384050000000003
2 : Fe : -3.8496700000000006
3 : Fe : 3.8384050000000003
4 : Fe : 3.8496700000000006
5 : O : 0.02830099999999991
6 : O : 0.028469999999999995
7 : O : 0.028469999999999995
8 : O : -0.02830200000000005
9 : O : -0.028469999999999995
10 : O : -0.028468999999999856
-208.01161143 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-16 07:29:03 ACvFe59NoO18To3XYZ
211 NULL Fe4H4O8 pbe theory{pspw} {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[ { "atoms": [ 1, 4 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -3  
2 : type = Fe   wannier_magnetization = 3  
3 : type = Fe   wannier_magnetization = 3  
4 : type = Fe   wannier_magnetization = -3  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = 2  
2 : type = Fe   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = -1  
12 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 1  
4 : type = Fe   wannier_magnetization = -1  
1 : type = Fe   wannier_magnetization = -2  
6 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
5 : type = H   wannier_magnetization = 0  
1 : Fe : -1.9373349999999996
2 : Fe : 1.9373349999999996
3 : Fe : 1.9373359999999997
4 : Fe : -1.9373349999999996
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : 0.059301999999999744
10 : O : -0.059302999999999884
11 : O : -0.059301999999999744
12 : O : 0.059302999999999884
13 : O : -0.03493400000000024
14 : O : 0.03493500000000038
15 : O : 0.03493400000000024
16 : O : -0.03493500000000038
-242.20844934 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-14 15:29:10 H12ACvFe59NoO24To3XYZ
210 NULL Fe4H4O8 pbe theory{pspw} {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 3  
2 : type = Fe   wannier_magnetization = -3  
3 : type = Fe   wannier_magnetization = -3  
4 : type = Fe   wannier_magnetization = 3  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
4 : type = Fe   wannier_magnetization = 2  
1 : type = Fe   wannier_magnetization = 1  
11 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = -1  
16 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 1  
3 : type = Fe   wannier_magnetization = -1  
2 : type = Fe   wannier_magnetization = -2  
8 : type = H   wannier_magnetization = 0  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
1 : Fe : 1.9460450000000002
2 : Fe : -1.9460430000000004
3 : Fe : -1.9460450000000002
4 : Fe : 1.9460430000000004
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.06129000000000007
10 : O : 0.06128899999999993
11 : O : 0.06129000000000007
12 : O : -0.06128899999999993
13 : O : 0.03574400000000022
14 : O : -0.03574400000000022
15 : O : -0.03574400000000022
16 : O : 0.03574400000000022
-242.20844813 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-14 15:29:03 H12ACvFe59NoO24To3XYZ
209 NULL Fe4H4O8 pbe theory{pspw} {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[ { "atoms": [ 1, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -2  
2 : type = Fe   wannier_magnetization = 2  
3 : type = Fe   wannier_magnetization = -2  
4 : type = Fe   wannier_magnetization = 2  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 1  
10 : type = O   wannier_magnetization = -1  
11 : type = O   wannier_magnetization = 1  
12 : type = O   wannier_magnetization = -1  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
4 : type = Fe   wannier_magnetization = 3  
2 : type = Fe   wannier_magnetization = 1  
13 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
1 : type = Fe   wannier_magnetization = -1  
3 : type = Fe   wannier_magnetization = -3  
5 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
1 : Fe : -1.8554750000000002
2 : Fe : 1.855474
3 : Fe : -1.8554750000000002
4 : Fe : 1.855474
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.04045199999999971
10 : O : 0.04045199999999971
11 : O : -0.04045199999999971
12 : O : 0.04045199999999971
13 : O : 0.044788999999999746
14 : O : -0.04478699999999991
15 : O : 0.044787000000000354
16 : O : -0.044789999999999885
-242.20759982 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-14 11:29:03 H12ACvFe59NoO24To3XYZ
208 NULL Fe4H4O8 pbe theory{pspw} {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[ { "atoms": [ 2, 4 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 2  
2 : type = Fe   wannier_magnetization = -2  
3 : type = Fe   wannier_magnetization = 2  
4 : type = Fe   wannier_magnetization = -2  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = -1  
10 : type = O   wannier_magnetization = 1  
11 : type = O   wannier_magnetization = -1  
12 : type = O   wannier_magnetization = 1  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = 2  
1 : type = Fe   wannier_magnetization = 3  
14 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = -1  
11 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 1  
2 : type = Fe   wannier_magnetization = -3  
4 : type = Fe   wannier_magnetization = -2  
6 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
5 : type = H   wannier_magnetization = 0  
1 : Fe : 1.859369
2 : Fe : -1.859369
3 : Fe : 1.859369
4 : Fe : -1.859369
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : 0.04104100000000033
10 : O : -0.04104100000000033
11 : O : 0.04104100000000033
12 : O : -0.04104100000000033
13 : O : -0.04448199999999991
14 : O : 0.044477999999999795
15 : O : -0.044478999999999935
16 : O : 0.04448199999999991
-242.20760078 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-14 10:29:04 H12ACvFe59NoO24To3XYZ
207 NULL Fe4H4O8 pbe theory{pspw} {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[ { "atoms": [ 1, 2 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 3, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -1  
2 : type = Fe   wannier_magnetization = -2  
3 : type = Fe   wannier_magnetization = 1  
4 : type = Fe   wannier_magnetization = 2  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 1  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = -1  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = 2  
4 : type = Fe   wannier_magnetization = 3  
10 : type = O   wannier_magnetization = -1  
9 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 1  
1 : type = Fe   wannier_magnetization = -2  
2 : type = Fe   wannier_magnetization = -3  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
5 : type = H   wannier_magnetization = 0  
1 : Fe : -2.0938719999999997
2 : Fe : -2.0938719999999997
3 : Fe : 2.0938719999999997
4 : Fe : 2.0938719999999997
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.07299800000000012
10 : O : -0.07299800000000012
11 : O : 0.07299800000000012
12 : O : 0.07299800000000012
13 : O : -0.029303999999999775
14 : O : -0.029303999999999775
15 : O : 0.029303999999999775
16 : O : 0.029303999999999775
-242.20342399 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-14 06:29:03 H12ACvFe59NoO24To3XYZ
206 NULL Fe4H4O8 pbe theory{pspw} {"a": 9.913601918000001, "b": 3.0126046609999997, "c": 4.580026934999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 3.0126046609999997, 0.0], [0.0, 0.0, 4.580026934999999]]}
[ { "atoms": [ 3, 4 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 2  
2 : type = Fe   wannier_magnetization = 1  
3 : type = Fe   wannier_magnetization = -2  
4 : type = Fe   wannier_magnetization = -1  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = -1  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 1  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
2 : type = Fe   wannier_magnetization = 3  
1 : type = Fe   wannier_magnetization = 2  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = -1  
14 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = -2  
4 : type = Fe   wannier_magnetization = -3  
6 : type = H   wannier_magnetization = 0  
5 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
1 : Fe : 2.093529
2 : Fe : 2.093529
3 : Fe : -2.093529
4 : Fe : -2.093529
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : 0.072886
10 : O : 0.07288499999999987
11 : O : -0.072886
12 : O : -0.07288499999999987
13 : O : 0.0293009999999998
14 : O : 0.0293009999999998
15 : O : -0.0293009999999998
16 : O : -0.0293009999999998
-242.20342382 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-14 05:29:03 H12ACvFe59NoO24To3XYZ
205 NULL Fe23H24Nd1O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = -5  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = -1  
16 : type = O   wannier_magnetization = 0  
17 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = -5  
21 : type = H   wannier_magnetization = 0  
24 : type = H   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
33 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = -5  
37 : type = H   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 3  
52 : type = Fe   wannier_magnetization = -5  
54 : type = H   wannier_magnetization = 1  
56 : type = H   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = -1  
63 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
65 : type = Nd   wannier_magnetization = -2  
66 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = -5  
72 : type = H   wannier_magnetization = -1  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = -1  
77 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 1  
81 : type = Fe   wannier_magnetization = -5  
82 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = -5  
86 : type = H   wannier_magnetization = 1  
88 : type = H   wannier_magnetization = -1  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = -1  
95 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = 1  
18 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = 5  
66 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 3  
76 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 1  
45 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = -1  
80 : type = O   wannier_magnetization = -1  
63 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
71 : type = H   wannier_magnetization = 1  
72 : type = H   wannier_magnetization = 1  
65 : type = Nd   wannier_magnetization = -3  
20 : type = Fe   wannier_magnetization = -5  
17 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = -5  
49 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
33 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = -5  
81 : type = Fe   wannier_magnetization = -5  
24 : type = H   wannier_magnetization = -1  
1 : Fe : -4.15793
2 : Fe : 4.1259630000000005
3 : Fe : 4.049055
4 : Fe : -4.166168
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.023665999999999965
10 : O : -0.03620000000000001
11 : O : -0.04188100000000006
12 : O : 0.028391000000000055
13 : O : 0.0258029999999998
14 : O : -0.05155599999999971
15 : O : -0.059396000000000004
16 : O : 0.012990999999999975
17 : Fe : -4.167315
18 : Fe : 4.172665
19 : Fe : 4.037383
20 : Fe : -4.176167
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : -0.020218999999999987
26 : O : -0.034634000000000054
27 : O : -0.03555799999999998
28 : O : 0.026081999999999717
29 : O : 0.015557000000000265
30 : O : -0.04025999999999996
31 : O : -0.05122800000000005
32 : O : 0.015595000000000248
33 : Fe : -4.152171
34 : Fe : 4.185001
35 : Fe : 4.03532
36 : Fe : -4.164549
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : -0.024594000000000005
42 : O : -0.03353899999999976
43 : O : -0.03833200000000003
44 : O : 0.03399099999999988
45 : O : 0.025650000000000173
46 : O : -0.0365359999999999
47 : O : -0.052217999999999876
48 : O : 0.016891999999999907
49 : Fe : -4.149863999999999
50 : Fe : 4.050052
51 : Fe : 3.924098
52 : Fe : -4.17537
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : -0.0319259999999999
58 : O : -0.040395999999999876
59 : O : -0.02729999999999988
60 : O : -0.01590899999999973
61 : O : 0.013192999999999788
62 : O : -0.05339800000000006
63 : O : -0.056605999999999934
64 : O : 0.04402499999999998
65 : Nd : -2.5027099999999995
66 : Fe : 4.049934
67 : Fe : 4.033695
68 : Fe : -4.17399
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : -0.017377000000000198
74 : O : -0.02272500000000033
75 : O : 0.03336799999999984
76 : O : 0.1095240000000004
77 : O : 0.05044399999999971
78 : O : -0.046332999999999736
79 : O : -0.012934999999999697
80 : O : 0.031804000000000165
81 : Fe : -4.14043
82 : Fe : 4.049353
83 : Fe : 4.026508
84 : Fe : -4.175816
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : -0.030335999999999697
90 : O : -0.01672399999999996
91 : O : 0.027750000000000163
92 : O : -0.015167999999999626
93 : O : 0.015182999999999947
94 : O : -0.04575499999999977
95 : O : 0.0010369999999997326
96 : O : 0.04887599999999992
-1497.70063568 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-14 02:29:09 H72ACvFe116Nd3NoO144To3XYZ
204 NULL Fe23H23O48Pt1 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 80, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 81, 82 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = -5  
5 : type = H   wannier_magnetization = -1  
6 : type = H   wannier_magnetization = 1  
7 : type = H   wannier_magnetization = 1  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 1  
14 : type = O   wannier_magnetization = -1  
15 : type = O   wannier_magnetization = -1  
16 : type = O   wannier_magnetization = 0  
17 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = -5  
21 : type = H   wannier_magnetization = -1  
22 : type = H   wannier_magnetization = 1  
23 : type = H   wannier_magnetization = 0  
24 : type = H   wannier_magnetization = -1  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 1  
30 : type = O   wannier_magnetization = -1  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 1  
33 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = -5  
37 : type = H   wannier_magnetization = -1  
38 : type = H   wannier_magnetization = 1  
39 : type = H   wannier_magnetization = 0  
40 : type = H   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 1  
46 : type = O   wannier_magnetization = -1  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = -5  
53 : type = H   wannier_magnetization = -1  
54 : type = H   wannier_magnetization = 1  
55 : type = H   wannier_magnetization = 1  
56 : type = H   wannier_magnetization = -1  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 1  
62 : type = O   wannier_magnetization = -1  
63 : type = O   wannier_magnetization = -1  
64 : type = O   wannier_magnetization = 1  
65 : type = Pt   wannier_magnetization = 0  
66 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = -5  
69 : type = H   wannier_magnetization = 1  
72 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = -1  
78 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
80 : type = Fe   wannier_magnetization = -5  
81 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = -5  
84 : type = H   wannier_magnetization = 0  
85 : type = H   wannier_magnetization = 1  
87 : type = H   wannier_magnetization = -1  
88 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = -1  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 1  
81 : type = Fe   wannier_magnetization = 5  
66 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = 5  
76 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 1  
95 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 1  
63 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = -1  
93 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
88 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
72 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
38 : type = H   wannier_magnetization = 1  
65 : type = Pt   wannier_magnetization = 0  
49 : type = Fe   wannier_magnetization = -5  
80 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = -5  
33 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = -5  
17 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
53 : type = H   wannier_magnetization = -1  
22 : type = H   wannier_magnetization = -1  
1 : Fe : -4.163336
2 : Fe : 4.180919
3 : Fe : 4.1638459999999995
4 : Fe : -4.164164
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : 0.010629999999999917
10 : O : -0.018603000000000147
11 : O : -0.029895000000000227
12 : O : 0.03788899999999984
13 : O : 0.043562999999999796
14 : O : -0.0417860000000001
15 : O : -0.058317000000000174
16 : O : 0.058546999999999905
17 : Fe : -4.162544
18 : Fe : 4.240396
19 : Fe : 4.133221
20 : Fe : -4.167418
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : 0.017746999999999957
26 : O : -0.030517999999999823
27 : O : -0.02325199999999983
28 : O : 0.04274900000000015
29 : O : 0.05289900000000003
30 : O : -0.03275199999999989
31 : O : -0.05728199999999983
32 : O : 0.05711299999999975
33 : Fe : -4.170837
34 : Fe : 4.238249000000001
35 : Fe : 4.128173
36 : Fe : -4.170205999999999
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : 0.014176999999999662
42 : O : -0.02339100000000016
43 : O : -0.018558000000000074
44 : O : 0.03649000000000013
45 : O : 0.04737300000000033
46 : O : -0.029733999999999927
47 : O : -0.05092499999999989
48 : O : 0.06392299999999995
49 : Fe : -4.150147
50 : Fe : 4.165389
51 : Fe : 4.161248
52 : Fe : -4.1513029999999995
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : 0.011010000000000186
58 : O : -0.027748000000000328
59 : O : -0.048674000000000106
60 : O : 0.020964000000000205
61 : O : 0.041204999999999714
62 : O : -0.04605900000000007
63 : O : -0.05985399999999963
64 : O : 0.056249000000000215
65 : Pt : 0.05031099999999977
66 : Fe : 4.2214100000000006
67 : Fe : 4.146542999999999
68 : Fe : -4.0824110000000005
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : O : 0.02102000000000004
73 : O : -0.00518799999999997
74 : O : 0.014183000000000057
75 : O : 0.13302900000000006
76 : O : 0.192361
77 : O : -0.041590999999999934
78 : O : -0.012685999999999975
79 : O : 0.07795899999999989
80 : Fe : -4.1560109999999995
81 : Fe : 4.217466
82 : Fe : 4.142952
83 : Fe : -4.1561200000000005
84 : H : 0.0
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : O : 0.012474000000000096
89 : O : 0.0015480000000001048
90 : O : 0.017035999999999607
91 : O : 0.025844999999999896
92 : O : 0.04462500000000036
93 : O : -0.03928200000000004
94 : O : -0.012115999999999794
95 : O : 0.05997899999999978
-1455.44542997 0 6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-14 01:29:09 H69ACvFe116NoO144Pt3To3XYZ
203 NULL Fe22H24O47Pt2 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = H   wannier_magnetization = 1  
6 : type = H   wannier_magnetization = -1  
7 : type = H   wannier_magnetization = -1  
8 : type = H   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = -1  
14 : type = O   wannier_magnetization = 1  
15 : type = O   wannier_magnetization = 1  
16 : type = O   wannier_magnetization = -1  
17 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = 5  
21 : type = H   wannier_magnetization = 1  
22 : type = H   wannier_magnetization = -1  
23 : type = H   wannier_magnetization = 0  
24 : type = H   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = -1  
30 : type = O   wannier_magnetization = 1  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
33 : type = Fe   wannier_magnetization = 5  
34 : type = Pt   wannier_magnetization = 0  
35 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = 5  
37 : type = H   wannier_magnetization = 1  
38 : type = H   wannier_magnetization = 1  
39 : type = H   wannier_magnetization = 0  
40 : type = H   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = -1  
46 : type = O   wannier_magnetization = -1  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = 5  
53 : type = H   wannier_magnetization = 1  
54 : type = H   wannier_magnetization = -1  
55 : type = H   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = -1  
62 : type = O   wannier_magnetization = 1  
63 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
65 : type = Pt   wannier_magnetization = 0  
66 : type = Fe   wannier_magnetization = -5  
67 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = 5  
69 : type = H   wannier_magnetization = 0  
70 : type = H   wannier_magnetization = 0  
71 : type = H   wannier_magnetization = -1  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 1  
80 : type = O   wannier_magnetization = 0  
81 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = 5  
85 : type = H   wannier_magnetization = 1  
86 : type = H   wannier_magnetization = -1  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = -1  
93 : type = O   wannier_magnetization = 1  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
33 : type = Fe   wannier_magnetization = 5  
17 : type = Fe   wannier_magnetization = 5  
81 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = 5  
49 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
94 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 1  
47 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 1  
45 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
24 : type = H   wannier_magnetization = 0  
65 : type = Pt   wannier_magnetization = 0  
34 : type = Pt   wannier_magnetization = 0  
66 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = -5  
82 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = -5  
67 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
54 : type = H   wannier_magnetization = -1  
40 : type = H   wannier_magnetization = -1  
1 : Fe : 4.184547
2 : Fe : -4.151039000000001
3 : Fe : -4.143151
4 : Fe : 4.1601420000000005
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.02040799999999976
10 : O : 0.023407999999999873
11 : O : 0.03607699999999969
12 : O : -0.020622000000000362
13 : O : -0.05208900000000005
14 : O : 0.05361799999999972
15 : O : 0.05333900000000025
16 : O : -0.050209999999999866
17 : Fe : 4.210917
18 : Fe : -4.197831
19 : Fe : -4.156367
20 : Fe : 4.159667000000001
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : -0.01693699999999998
26 : O : 0.02188599999999985
27 : O : 0.041621999999999826
28 : O : 0.021333999999999964
29 : O : -0.03694500000000023
30 : O : 0.04838499999999968
31 : O : 0.05464599999999997
32 : O : -0.04212400000000027
33 : Fe : 4.220884999999999
34 : Pt : -0.10332499999999989
35 : Fe : -4.161058
36 : Fe : 4.157889
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : -0.016378000000000004
42 : O : 0.022276000000000185
43 : O : 0.037199000000000204
44 : O : 0.03962500000000002
45 : O : -0.03813600000000017
46 : O : 0.03746999999999989
47 : O : 0.03841899999999976
48 : O : -0.04391899999999982
49 : Fe : 4.185678
50 : Fe : -4.145117
51 : Fe : -4.165837
52 : Fe : 4.159128
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : -0.028110999999999997
58 : O : 0.025922
59 : O : 0.013342000000000187
60 : O : -0.025922
61 : O : -0.05921000000000021
62 : O : 0.050727999999999884
63 : O : 0.06507200000000024
64 : O : -0.04575199999999979
65 : Pt : -0.019070000000000142
66 : Fe : -4.17563
67 : Fe : -4.148027
68 : Fe : 4.1343939999999995
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : -0.02410800000000002
74 : O : 0.024229000000000056
75 : O : -0.031216000000000133
76 : O : -0.09792099999999992
77 : O : -0.03814099999999998
78 : O : 0.052920999999999996
79 : O : 0.03917100000000007
80 : O : -0.033130000000000326
81 : Fe : 4.1118500000000004
82 : Fe : -4.168757
83 : Fe : -4.167294
84 : Fe : 4.152986
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : -0.028896000000000033
90 : O : 0.0044919999999999405
91 : O : -0.0011280000000000179
92 : O : -0.060827000000000186
93 : O : 0.053980999999999835
94 : O : 0.037366999999999706
95 : O : -0.019981000000000027
-1441.81769262 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-13 21:29:09 H72ACvFe113NoO141Pt6To3XYZ
202 NULL Al4Fe20H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 82 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 52, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
17 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = 5  
22 : type = H   wannier_magnetization = 0  
24 : type = H   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
33 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = 5  
38 : type = H   wannier_magnetization = 0  
40 : type = H   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
50 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = 5  
53 : type = H   wannier_magnetization = 0  
54 : type = H   wannier_magnetization = -1  
55 : type = H   wannier_magnetization = -1  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 1  
63 : type = O   wannier_magnetization = 1  
64 : type = O   wannier_magnetization = 0  
66 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = 5  
69 : type = H   wannier_magnetization = 1  
71 : type = H   wannier_magnetization = -1  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = -1  
78 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 1  
80 : type = O   wannier_magnetization = 0  
81 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = 5  
85 : type = H   wannier_magnetization = 1  
87 : type = H   wannier_magnetization = 0  
88 : type = H   wannier_magnetization = 1  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = -1  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = -1  
20 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = 5  
81 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
17 : type = Fe   wannier_magnetization = 5  
33 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
78 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 1  
95 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = -1  
14 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = -1  
10 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 1  
80 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 1  
24 : type = H   wannier_magnetization = 1  
18 : type = Fe   wannier_magnetization = -5  
66 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = -5  
82 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = -5  
37 : type = H   wannier_magnetization = -1  
22 : type = H   wannier_magnetization = -1  
1 : Fe : 4.171029000000001
2 : Fe : -4.270962
3 : Fe : -4.175038000000001
4 : Fe : 4.264416
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.018680000000000252
10 : O : 0.0486270000000002
11 : O : 0.01602300000000012
12 : O : -0.04436300000000015
13 : O : -0.048026000000000124
14 : O : 0.038604000000000305
15 : O : 0.05212400000000006
16 : O : -0.042091999999999796
17 : Fe : 4.173487000000001
18 : Fe : -4.325049999999999
19 : Fe : -4.173488
20 : Fe : 4.325054
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : -0.031433000000000266
26 : O : 0.049218000000000206
27 : O : 0.03137300000000032
28 : O : -0.04923799999999989
29 : O : -0.05210500000000007
30 : O : 0.04318099999999969
31 : O : 0.052112999999999854
32 : O : -0.04319600000000001
33 : Fe : 4.175005
34 : Fe : -4.264416
35 : Fe : -4.170838
36 : Fe : 4.270964
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : -0.016253000000000295
42 : O : 0.04422000000000015
43 : O : 0.018667999999999907
44 : O : -0.04861700000000013
45 : O : -0.05214400000000019
46 : O : 0.042077000000000364
47 : O : 0.04806100000000013
48 : O : -0.03861800000000004
49 : Al : 0.0
50 : Fe : -4.239617
51 : Fe : -4.20585
52 : Fe : 4.238272
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : 0.013917999999999875
58 : O : 0.029903000000000013
59 : O : -0.0002830000000000332
60 : O : -0.16995100000000019
61 : O : -0.027430999999999983
62 : O : 0.05239899999999986
63 : O : 0.006047000000000136
64 : O : -0.06546699999999994
65 : Al : 0.0
66 : Fe : -4.30962
67 : Al : 0.0
68 : Fe : 4.309675
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : 0.09827300000000028
74 : O : 0.16622899999999996
75 : O : -0.09826500000000005
76 : O : -0.16631200000000002
77 : O : -0.002372000000000263
78 : O : 0.06687999999999983
79 : O : 0.002372000000000263
80 : O : -0.06686700000000023
81 : Fe : 4.205851
82 : Fe : -4.238269
83 : Al : 0.0
84 : Fe : 4.239447999999999
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : 0.00031999999999987594
90 : O : 0.1699609999999998
91 : O : -0.013911000000000229
92 : O : -0.029881000000000046
93 : O : -0.0060549999999999216
94 : O : 0.06560800000000011
95 : O : 0.027524000000000104
96 : O : -0.05221600000000004
-1351.16308423 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-13 17:29:09 H72AAl12CvFe107NoO144To3XYZ
201 NULL Fe22H24O47Zn2 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 2, 4, 18, 33, 34, 36, 50, 65, 66, 68, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 3, 17, 19, 20, 35, 49, 51, 52, 67, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = -5  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = -1  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
17 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = 5  
22 : type = H   wannier_magnetization = -1  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 1  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
33 : type = Fe   wannier_magnetization = -5  
34 : type = Zn   wannier_magnetization = 0  
35 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = -5  
39 : type = H   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = 5  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
65 : type = Zn   wannier_magnetization = 0  
66 : type = Fe   wannier_magnetization = -5  
67 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = -5  
69 : type = H   wannier_magnetization = 0  
71 : type = H   wannier_magnetization = 1  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = -1  
80 : type = O   wannier_magnetization = 0  
81 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = 5  
86 : type = H   wannier_magnetization = 0  
88 : type = H   wannier_magnetization = 1  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = -1  
65 : type = Zn   wannier_magnetization = 0  
34 : type = Zn   wannier_magnetization = 0  
52 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = 5  
81 : type = Fe   wannier_magnetization = 5  
49 : type = Fe   wannier_magnetization = 5  
17 : type = Fe   wannier_magnetization = 5  
63 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = -1  
47 : type = O   wannier_magnetization = -1  
13 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
71 : type = H   wannier_magnetization = 1  
12 : type = O   wannier_magnetization = 0  
39 : type = H   wannier_magnetization = 1  
33 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
66 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
82 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
1 : Fe : -4.372701
2 : Fe : -4.256607
3 : Fe : 4.254842
4 : Fe : -4.086059
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : 0.23710399999999998
10 : O : -0.016048000000000062
11 : O : -0.219395
12 : O : -0.22443400000000002
13 : O : 0.03003
14 : O : 0.04319700000000015
15 : O : -0.06330500000000017
16 : O : -0.086897
17 : Fe : 4.079274000000001
18 : Fe : -4.215695999999999
19 : Fe : 4.283098
20 : Fe : 4.2683539999999995
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : 0.05462699999999998
26 : O : 0.06315399999999993
27 : O : -0.07074399999999992
28 : O : 0.0031840000000000757
29 : O : 0.06616200000000028
30 : O : -0.007930999999999688
31 : O : 0.013787999999999911
32 : O : -0.039986999999999995
33 : Fe : -4.3634699999999995
34 : Zn : -0.013491000000000142
35 : Fe : 4.281566
36 : Fe : -4.167786
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : 0.23413799999999974
42 : O : 0.052581999999999685
43 : O : -0.0811510000000002
44 : O : -0.1806890000000001
45 : O : 0.026549000000000156
46 : O : 0.001830999999999694
47 : O : 0.022280999999999995
48 : O : -0.09494500000000006
49 : Fe : 4.109538
50 : Fe : -4.272214999999999
51 : Fe : 4.270498
52 : Fe : 4.364394
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : 0.061627999999999794
58 : O : 0.22410400000000008
59 : O : 0.01575099999999985
60 : O : -0.07512399999999975
61 : O : 0.0950470000000001
62 : O : -0.0818319999999999
63 : O : 0.14379000000000008
64 : O : -0.00656599999999985
65 : Zn : -0.015722999999999487
66 : Fe : -4.293528
67 : Fe : 4.266234
68 : Fe : -4.0901309999999995
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : 0.05002800000000018
74 : O : 0.06022000000000016
75 : O : -0.0017320000000000668
76 : O : -0.1807310000000002
77 : O : 0.0052560000000001494
78 : O : -0.01858499999999985
79 : O : 0.0717209999999997
80 : O : -0.0373490000000003
81 : Fe : 4.042408
82 : Fe : -4.2931
83 : Fe : -4.181808999999999
84 : Fe : 4.325981
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : -0.010977000000000015
90 : O : -0.022092999999999918
91 : O : -0.010800000000000143
92 : O : 0.030555999999999806
93 : O : -0.016262999999999916
94 : O : 0.013187999999999978
95 : O : 0.0037840000000000096
-1520.02310443 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-12 18:29:22 H72ACvFe113NoO141To3XYZZn6
200 NULL Cu2Fe22H24O47 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = -5  
5 : type = H   wannier_magnetization = -1  
6 : type = H   wannier_magnetization = 1  
7 : type = H   wannier_magnetization = 1  
8 : type = H   wannier_magnetization = -1  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 1  
14 : type = O   wannier_magnetization = -1  
15 : type = O   wannier_magnetization = -1  
16 : type = O   wannier_magnetization = 1  
17 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = -5  
21 : type = H   wannier_magnetization = -1  
22 : type = H   wannier_magnetization = 0  
24 : type = H   wannier_magnetization = -1  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 1  
30 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 1  
33 : type = Fe   wannier_magnetization = -5  
34 : type = Cu   wannier_magnetization = 1  
35 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = -5  
37 : type = H   wannier_magnetization = 0  
38 : type = H   wannier_magnetization = 0  
39 : type = H   wannier_magnetization = 0  
40 : type = H   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = -5  
53 : type = H   wannier_magnetization = -1  
54 : type = H   wannier_magnetization = 1  
56 : type = H   wannier_magnetization = -1  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 1  
62 : type = O   wannier_magnetization = -1  
63 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 1  
65 : type = Cu   wannier_magnetization = -1  
66 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = -5  
69 : type = H   wannier_magnetization = -1  
70 : type = H   wannier_magnetization = 1  
71 : type = H   wannier_magnetization = 1  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 1  
78 : type = O   wannier_magnetization = -1  
79 : type = O   wannier_magnetization = -1  
80 : type = O   wannier_magnetization = 0  
81 : type = Fe   wannier_magnetization = -5  
82 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = -5  
85 : type = H   wannier_magnetization = 0  
86 : type = H   wannier_magnetization = 1  
88 : type = H   wannier_magnetization = -1  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = -1  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 1  
34 : type = Cu   wannier_magnetization = 1  
65 : type = Cu   wannier_magnetization = -1  
66 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = 5  
77 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = -1  
95 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = -1  
48 : type = O   wannier_magnetization = -1  
29 : type = O   wannier_magnetization = -1  
32 : type = O   wannier_magnetization = -1  
61 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = -1  
92 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = -1  
79 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 1  
47 : type = O   wannier_magnetization = 1  
60 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
87 : type = H   wannier_magnetization = 1  
40 : type = H   wannier_magnetization = 1  
56 : type = H   wannier_magnetization = 1  
8 : type = H   wannier_magnetization = 1  
37 : type = H   wannier_magnetization = 1  
24 : type = H   wannier_magnetization = 1  
21 : type = H   wannier_magnetization = 1  
81 : type = Fe   wannier_magnetization = -5  
49 : type = Fe   wannier_magnetization = -5  
33 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = -5  
17 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = -5  
22 : type = H   wannier_magnetization = -1  
39 : type = H   wannier_magnetization = -1  
1 : Fe : -4.177188
2 : Fe : 4.152629
3 : Fe : 4.164391999999999
4 : Fe : -4.158844
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : 0.017770000000000064
10 : O : -0.02924400000000027
11 : O : -0.01994600000000002
12 : O : 0.0052760000000002805
13 : O : 0.053080000000000016
14 : O : -0.053986999999999785
15 : O : -0.05590099999999998
16 : O : 0.04941899999999988
17 : Fe : -4.149426
18 : Fe : 4.16193
19 : Fe : 4.166264999999999
20 : Fe : -4.170028
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : 0.031064999999999898
26 : O : -0.025687000000000015
27 : O : -0.024925000000000086
28 : O : 0.047890999999999906
29 : O : 0.054750999999999994
30 : O : -0.04916399999999976
31 : O : -0.049568999999999974
32 : O : 0.054854999999999876
33 : Fe : -4.15763
34 : Cu : 0.46644099999999966
35 : Fe : 4.167318
36 : Fe : -4.173705
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : 0.02319300000000002
42 : O : -0.018985999999999947
43 : O : -0.01753399999999994
44 : O : 0.040855000000000086
45 : O : 0.04900899999999986
46 : O : -0.07843
47 : O : -0.03078499999999984
48 : O : 0.04304899999999989
49 : Fe : -4.183489
50 : Fe : 4.159429
51 : Fe : 4.157807
52 : Fe : -4.171985
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : 0.028573999999999877
58 : O : -0.010334999999999983
59 : O : -0.03566899999999995
60 : O : 0.031116000000000366
61 : O : 0.05208199999999996
62 : O : -0.051037
63 : O : -0.11606400000000017
64 : O : 0.037275999999999865
65 : Cu : -0.4440230000000005
66 : Fe : 4.199789
67 : Fe : 4.162075
68 : Fe : -4.157403
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : 0.03293299999999988
74 : O : -0.020750999999999742
75 : O : -0.07475199999999971
76 : O : 0.06106699999999998
77 : O : -0.0028570000000001095
78 : O : -0.052217999999999876
79 : O : -0.039776000000000256
80 : O : 0.11765199999999965
81 : Fe : -4.121445
82 : Fe : 4.154474
83 : Fe : 4.14904
84 : Fe : -4.156347
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : 0.022698999999999803
90 : O : -0.0037089999999997403
91 : O : -0.027960000000000207
92 : O : 0.03937400000000002
93 : O : -0.05167300000000008
94 : O : -0.08965099999999993
95 : O : 0.09755199999999986
-1491.10876002 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-12 18:29:09 H72ACu6CvFe113NoO141To3XYZ
199 NULL Fe22H24O47Zn2 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 35, 50, 51, 66, 67, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 34, 36, 49, 52, 65, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = H   wannier_magnetization = 1  
6 : type = H   wannier_magnetization = -1  
7 : type = H   wannier_magnetization = -1  
8 : type = H   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = -1  
14 : type = O   wannier_magnetization = 1  
15 : type = O   wannier_magnetization = 1  
16 : type = O   wannier_magnetization = -1  
17 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = 5  
21 : type = H   wannier_magnetization = 1  
22 : type = H   wannier_magnetization = -1  
23 : type = H   wannier_magnetization = 0  
24 : type = H   wannier_magnetization = 1  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = -1  
30 : type = O   wannier_magnetization = 1  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = -1  
33 : type = Fe   wannier_magnetization = 5  
34 : type = Zn   wannier_magnetization = 0  
35 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = 5  
37 : type = H   wannier_magnetization = 1  
38 : type = H   wannier_magnetization = 0  
39 : type = H   wannier_magnetization = 0  
40 : type = H   wannier_magnetization = 1  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = -1  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = -1  
49 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = 5  
53 : type = H   wannier_magnetization = 1  
54 : type = H   wannier_magnetization = 0  
56 : type = H   wannier_magnetization = 1  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = -1  
62 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = -1  
65 : type = Zn   wannier_magnetization = 0  
66 : type = Fe   wannier_magnetization = -5  
67 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = 5  
70 : type = H   wannier_magnetization = -1  
71 : type = H   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 1  
79 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
81 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = 5  
85 : type = H   wannier_magnetization = 1  
86 : type = H   wannier_magnetization = -1  
88 : type = H   wannier_magnetization = 1  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = -1  
93 : type = O   wannier_magnetization = 1  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = -1  
34 : type = Zn   wannier_magnetization = 0  
65 : type = Zn   wannier_magnetization = 0  
17 : type = Fe   wannier_magnetization = 5  
33 : type = Fe   wannier_magnetization = 5  
81 : type = Fe   wannier_magnetization = 5  
49 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = 5  
47 : type = O   wannier_magnetization = 1  
63 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = -1  
14 : type = O   wannier_magnetization = -1  
78 : type = O   wannier_magnetization = -1  
15 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 1  
30 : type = O   wannier_magnetization = -1  
31 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = -1  
62 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 1  
75 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
71 : type = H   wannier_magnetization = 1  
70 : type = H   wannier_magnetization = 1  
86 : type = H   wannier_magnetization = 1  
22 : type = H   wannier_magnetization = 1  
37 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 1  
66 : type = Fe   wannier_magnetization = -5  
82 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
67 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = -5  
38 : type = H   wannier_magnetization = -1  
39 : type = H   wannier_magnetization = -1  
8 : type = H   wannier_magnetization = -1  
1 : Fe : 4.168884
2 : Fe : -4.154296
3 : Fe : -4.16101
4 : Fe : 4.157179
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.02119300000000024
10 : O : 0.023706000000000227
11 : O : 0.024706999999999812
12 : O : -0.017059999999999853
13 : O : -0.053167000000000186
14 : O : 0.05114899999999967
15 : O : 0.055444999999999744
16 : O : -0.04856000000000016
17 : Fe : 4.20163
18 : Fe : -4.173283
19 : Fe : -4.160800999999999
20 : Fe : 4.173472
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : -0.02808300000000008
26 : O : 0.023566000000000198
27 : O : 0.031334000000000195
28 : O : 0.029857000000000244
29 : O : -0.05741800000000019
30 : O : 0.05056300000000036
31 : O : 0.05231699999999995
32 : O : -0.05580399999999974
33 : Fe : 4.2129780000000006
34 : Zn : 0.0033810000000000784
35 : Fe : -4.163874
36 : Fe : 4.1679829999999995
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : -0.019911000000000012
42 : O : 0.02207300000000023
43 : O : 0.02152400000000032
44 : O : 0.028884999999999827
45 : O : -0.04636799999999974
46 : O : 0.06528
47 : O : 0.0307719999999998
48 : O : -0.04430600000000018
49 : Fe : 4.157093
50 : Fe : -4.142035999999999
51 : Fe : -4.1485199999999995
52 : Fe : 4.1663
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : -0.03145399999999965
58 : O : 0.013361000000000178
59 : O : 0.04251700000000014
60 : O : -0.041062000000000154
61 : O : -0.051139000000000046
62 : O : 0.05324099999999987
63 : O : 0.11749900000000002
64 : O : -0.03877599999999992
65 : Zn : -0.01914199999999955
66 : Fe : -4.219981000000001
67 : Fe : -4.167517
68 : Fe : 4.1591949999999995
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : -0.034161999999999804
74 : O : 0.02027800000000024
75 : O : 0.010593000000000075
76 : O : -0.1614469999999999
77 : O : -0.0642520000000002
78 : O : 0.050200000000000244
79 : O : 0.025591000000000363
80 : O : -0.014269999999999783
81 : Fe : 4.095362
82 : Fe : -4.214997
83 : Fe : -4.157145
84 : Fe : 4.166842
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : -0.024772000000000016
90 : O : 0.004837000000000202
91 : O : 0.029323999999999906
92 : O : -0.04281900000000016
93 : O : 0.048634999999999984
94 : O : 0.02631899999999998
95 : O : -0.005237000000000158
-1520.11568154 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-12 15:29:09 H72ACvFe113NoO141To3XYZZn6
198 NULL Al2Fe22H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 68, 81, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 82, 83 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = -5  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
17 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = -5  
21 : type = H   wannier_magnetization = 0  
22 : type = H   wannier_magnetization = 1  
23 : type = H   wannier_magnetization = 0  
24 : type = H   wannier_magnetization = -1  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = -1  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 1  
33 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = -5  
37 : type = H   wannier_magnetization = 0  
38 : type = H   wannier_magnetization = 0  
40 : type = H   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = -5  
53 : type = H   wannier_magnetization = -1  
54 : type = H   wannier_magnetization = 1  
55 : type = H   wannier_magnetization = 1  
56 : type = H   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 1  
62 : type = O   wannier_magnetization = -1  
63 : type = O   wannier_magnetization = -1  
64 : type = O   wannier_magnetization = 0  
66 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = -5  
69 : type = H   wannier_magnetization = 0  
71 : type = H   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
81 : type = Fe   wannier_magnetization = -5  
82 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = -5  
85 : type = H   wannier_magnetization = -1  
86 : type = H   wannier_magnetization = 0  
87 : type = H   wannier_magnetization = 1  
88 : type = H   wannier_magnetization = -1  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 1  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = -1  
96 : type = O   wannier_magnetization = 1  
66 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
77 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = -1  
80 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = -1  
48 : type = O   wannier_magnetization = -1  
93 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 1  
44 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 1  
31 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 1  
62 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
40 : type = H   wannier_magnetization = 1  
37 : type = H   wannier_magnetization = 1  
8 : type = H   wannier_magnetization = 1  
68 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = -5  
49 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = -5  
81 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = -5  
33 : type = Fe   wannier_magnetization = -5  
17 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
6 : type = H   wannier_magnetization = -1  
7 : type = H   wannier_magnetization = -1  
38 : type = H   wannier_magnetization = -1  
1 : Fe : -4.168076
2 : Fe : 4.182716
3 : Fe : 4.171695
4 : Fe : -4.2516680000000004
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : 0.019379000000000257
10 : O : -0.037606999999999946
11 : O : -0.020667999999999687
12 : O : 0.03308599999999995
13 : O : 0.05110899999999985
14 : O : -0.04426499999999978
15 : O : -0.05118
16 : O : 0.03978499999999974
17 : Fe : -4.165239000000001
18 : Fe : 4.252349
19 : Fe : 4.1652379999999996
20 : Fe : -4.252396
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : 0.026590000000000114
26 : O : -0.040447000000000344
27 : O : -0.026394999999999946
28 : O : 0.040470000000000006
29 : O : 0.053376999999999786
30 : O : -0.053218999999999905
31 : O : -0.05346099999999998
32 : O : 0.05321100000000012
33 : Fe : -4.171657
34 : Fe : 4.25155
35 : Fe : 4.168077
36 : Fe : -4.1827119999999995
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : 0.020697999999999883
42 : O : -0.03299099999999999
43 : O : -0.019369999999999887
44 : O : 0.03771000000000013
45 : O : 0.0511689999999998
46 : O : -0.0400100000000001
47 : O : -0.051105999999999874
48 : O : 0.04427899999999996
49 : Fe : -4.175106
50 : Fe : 4.179735
51 : Fe : 4.178229999999999
52 : Fe : -4.232028
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : -0.018968000000000096
58 : O : -0.027770000000000294
59 : O : -0.039374999999999716
60 : O : 0.01625500000000013
61 : O : 0.012719000000000147
62 : O : -0.055809
63 : O : -0.045655
64 : O : 0.050044999999999895
65 : Al : 0.0
66 : Fe : 4.2300189999999995
67 : Al : 0.0
68 : Fe : -4.230002000000001
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : -0.02243800000000018
74 : O : -0.16548300000000005
75 : O : 0.022413999999999934
76 : O : 0.16547500000000026
77 : O : 0.029039000000000037
78 : O : -0.0674929999999998
79 : O : -0.029036000000000062
80 : O : 0.06758699999999962
81 : Fe : -4.178352
82 : Fe : 4.232025
83 : Fe : 4.175104
84 : Fe : -4.179653
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : 0.03948000000000018
90 : O : -0.01645500000000011
91 : O : 0.018961000000000006
92 : O : 0.027785999999999866
93 : O : 0.04565299999999972
94 : O : -0.05006200000000005
95 : O : -0.012712999999999752
96 : O : 0.05585299999999993
-1402.76408571 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-12 14:29:10 H72AAl6CvFe113NoO144To3XYZ
197 NULL Fe29H7O48Zn1 pbe theory{pspw} {"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[9.021409495999999, 6.276568397, 0.0], [0.0, 10.989947936, 0.0], [3.279309869, 6.276568397, 8.403859937]]}
[ { "atoms": [ 4, 12, 13, 14, 22, 23, 24, 34, 44, 52, 53, 54, 62, 63, 74 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2, 3, 11, 21, 31, 32, 33, 41, 42, 43, 51, 61, 71, 73 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -4  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 8  
4 : type = Fe   wannier_magnetization = -8  
5 : type = O   wannier_magnetization = -2  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = -1  
8 : type = O   wannier_magnetization = 14  
9 : type = O   wannier_magnetization = 6  
10 : type = O   wannier_magnetization = -1  
11 : type = Fe   wannier_magnetization = 4  
12 : type = Fe   wannier_magnetization = -8  
13 : type = Fe   wannier_magnetization = -4  
14 : type = Fe   wannier_magnetization = -6  
16 : type = O   wannier_magnetization = 1  
17 : type = O   wannier_magnetization = -3  
19 : type = O   wannier_magnetization = 12  
20 : type = O   wannier_magnetization = 0  
21 : type = Fe   wannier_magnetization = -2  
22 : type = Fe   wannier_magnetization = -2  
23 : type = Fe   wannier_magnetization = -7  
24 : type = Fe   wannier_magnetization = -1  
25 : type = O   wannier_magnetization = -4  
26 : type = O   wannier_magnetization = 2  
27 : type = O   wannier_magnetization = 1  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 6  
31 : type = Fe   wannier_magnetization = 2  
33 : type = Fe   wannier_magnetization = -1  
34 : type = Fe   wannier_magnetization = 3  
35 : type = O   wannier_magnetization = -6  
36 : type = O   wannier_magnetization = 2  
37 : type = O   wannier_magnetization = 2  
38 : type = O   wannier_magnetization = -1  
39 : type = O   wannier_magnetization = -8  
40 : type = O   wannier_magnetization = 3  
41 : type = Fe   wannier_magnetization = 4  
42 : type = Fe   wannier_magnetization = 5  
43 : type = Fe   wannier_magnetization = 2  
44 : type = Fe   wannier_magnetization = 1  
45 : type = O   wannier_magnetization = 4  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 1  
48 : type = O   wannier_magnetization = 3  
49 : type = O   wannier_magnetization = 1  
51 : type = Fe   wannier_magnetization = -1  
52 : type = Fe   wannier_magnetization = 0  
53 : type = Fe   wannier_magnetization = 1  
54 : type = Fe   wannier_magnetization = 1  
55 : type = O   wannier_magnetization = 2  
56 : type = O   wannier_magnetization = 1  
57 : type = O   wannier_magnetization = 5  
58 : type = O   wannier_magnetization = -7  
59 : type = O   wannier_magnetization = 1  
60 : type = O   wannier_magnetization = -7  
61 : type = Fe   wannier_magnetization = -2  
62 : type = Fe   wannier_magnetization = 1  
63 : type = Fe   wannier_magnetization = 0  
64 : type = H   wannier_magnetization = 1  
65 : type = O   wannier_magnetization = -2  
66 : type = O   wannier_magnetization = -3  
67 : type = O   wannier_magnetization = 1  
68 : type = O   wannier_magnetization = 0  
69 : type = O   wannier_magnetization = -8  
70 : type = O   wannier_magnetization = -3  
72 : type = H   wannier_magnetization = -3  
74 : type = Fe   wannier_magnetization = 2  
79 : type = O   wannier_magnetization = 1  
84 : type = H   wannier_magnetization = -2  
85 : type = H   wannier_magnetization = 3  
71 : type = Zn   wannier_magnetization = 0  
42 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
32 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
73 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
43 : type = Fe   wannier_magnetization = 5  
41 : type = Fe   wannier_magnetization = 5  
61 : type = Fe   wannier_magnetization = 5  
21 : type = Fe   wannier_magnetization = 5  
11 : type = Fe   wannier_magnetization = 5  
31 : type = Fe   wannier_magnetization = 5  
33 : type = Fe   wannier_magnetization = 5  
48 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 1  
6 : type = O   wannier_magnetization = 1  
47 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 1  
20 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
70 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
69 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
36 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
37 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
55 : type = O   wannier_magnetization = 1  
77 : type = O   wannier_magnetization = 0  
68 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
65 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
50 : type = O   wannier_magnetization = 0  
38 : type = O   wannier_magnetization = 0  
39 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
40 : type = O   wannier_magnetization = 0  
49 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
35 : type = O   wannier_magnetization = 0  
53 : type = Fe   wannier_magnetization = -1  
17 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
56 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
66 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
67 : type = O   wannier_magnetization = 0  
63 : type = Fe   wannier_magnetization = -2  
13 : type = Fe   wannier_magnetization = -3  
24 : type = Fe   wannier_magnetization = -4  
23 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = -5  
54 : type = Fe   wannier_magnetization = -5  
12 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
62 : type = Fe   wannier_magnetization = -5  
14 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = -5  
44 : type = Fe   wannier_magnetization = -5  
22 : type = Fe   wannier_magnetization = -5  
74 : type = Fe   wannier_magnetization = -5  
84 : type = H   wannier_magnetization = -1  
82 : type = H   wannier_magnetization = -1  
81 : type = H   wannier_magnetization = -1  
85 : type = H   wannier_magnetization = -1  
1 : Fe : 4.154395000000001
2 : Fe : 4.281338
3 : Fe : 4.174812
4 : Fe : -4.069887
5 : O : 0.040770000000000195
6 : O : 0.04683799999999971
7 : O : 0.06192500000000001
8 : O : 0.11169099999999998
9 : O : 0.034753000000000256
10 : O : 0.08858200000000016
11 : Fe : 4.145745
12 : Fe : -4.076172
13 : Fe : -3.3027729999999997
14 : Fe : -4.062741
15 : O : -0.05759099999999995
16 : O : -0.007602000000000331
17 : O : 0.061418000000000195
18 : O : 0.028026000000000106
19 : O : 0.08949300000000004
20 : O : 0.13065000000000015
21 : Fe : 4.180936
22 : Fe : -4.0476469999999996
23 : Fe : -4.137068
24 : Fe : -3.992634
25 : O : 0.0036089999999999733
26 : O : -0.09475800000000012
27 : O : -0.03585499999999975
28 : O : 0.003429999999999822
29 : O : 0.14296699999999962
30 : O : 0.1279189999999999
31 : Fe : 4.11773
32 : Fe : 4.273871
33 : Fe : 4.021284
34 : Fe : -4.055415
35 : O : -0.011391999999999847
36 : O : 0.00017099999999992122
37 : O : 0.013796000000000141
38 : O : 0.05565100000000012
39 : O : 0.0007559999999999789
40 : O : 0.003966000000000136
41 : Fe : 4.152208
42 : Fe : 4.279269
43 : Fe : 4.202247
44 : Fe : -3.971982
45 : O : 0.04496800000000034
46 : O : 0.06797500000000012
47 : O : 0.043949000000000016
48 : O : 0.20151899999999978
49 : O : 0.019152000000000058
50 : O : 0.014750999999999959
51 : Fe : 4.214578
52 : Fe : -4.04265
53 : Fe : -1.2106530000000002
54 : Fe : -4.066991
55 : O : 0.010234999999999772
56 : O : -0.024110999999999994
57 : O : 0.046692999999999873
58 : O : 0.053695999999999966
59 : O : 0.12088400000000021
60 : O : 0.04399000000000042
61 : Fe : 4.173451999999999
62 : Fe : -4.093725
63 : Fe : -1.9396290000000005
64 : H : 0.0
65 : O : 0.06497100000000033
66 : O : -0.021924999999999972
67 : O : -0.1867350000000001
68 : O : 0.03678300000000023
69 : O : 0.004583000000000226
70 : O : 0.1592920000000002
71 : Zn : -0.029025999999999996
72 : H : 0.0
73 : Fe : 4.191986
74 : Fe : -4.011159
75 : O : 0.05880200000000002
76 : O : 0.07694299999999998
77 : O : 0.046088999999999825
78 : O : 0.03154900000000005
79 : O : -0.08461799999999986
80 : O : -0.12232900000000013
81 : H : 0.0
82 : H : 0.0
83 : H : 0.0
84 : H : 0.0
85 : H : 0.0
-1653.08508184 0 6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-08 04:29:08 H21ACvFe134NoO144To3XYZZn3
196 NULL Co1F1Fe31O47 pbe theory{pspw} {"a": 10.86929558, "b": 10.86929558, "c": 10.86929558, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[8.928274344, 6.198779378, 0.0], [0.0, 10.86929558, 0.0], [3.2427966560000003, 6.198779378, 8.31866244]]}
[ { "atoms": [ 1, 3, 11, 13, 21, 23, 31, 33, 41, 43, 51, 53, 61, 63, 71, 73 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 4, 12, 14, 22, 24, 32, 34, 42, 44, 52, 54, 62, 64, 72, 74 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -10  
2 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = -2  
5 : type = O   wannier_magnetization = 4  
6 : type = O   wannier_magnetization = -3  
7 : type = O   wannier_magnetization = 4  
8 : type = O   wannier_magnetization = 2  
9 : type = O   wannier_magnetization = -1  
10 : type = O   wannier_magnetization = -5  
11 : type = Fe   wannier_magnetization = -8  
12 : type = Fe   wannier_magnetization = 10  
13 : type = Fe   wannier_magnetization = -1  
14 : type = Fe   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = -1  
17 : type = O   wannier_magnetization = -2  
19 : type = O   wannier_magnetization = -1  
20 : type = O   wannier_magnetization = -2  
21 : type = Fe   wannier_magnetization = -1  
22 : type = Fe   wannier_magnetization = 6  
23 : type = Fe   wannier_magnetization = 4  
25 : type = O   wannier_magnetization = 1  
26 : type = O   wannier_magnetization = 1  
28 : type = O   wannier_magnetization = -5  
29 : type = O   wannier_magnetization = 2  
30 : type = O   wannier_magnetization = 0  
31 : type = Fe   wannier_magnetization = -1  
33 : type = Fe   wannier_magnetization = -7  
34 : type = Fe   wannier_magnetization = 9  
35 : type = O   wannier_magnetization = -2  
36 : type = O   wannier_magnetization = -3  
37 : type = O   wannier_magnetization = 2  
40 : type = O   wannier_magnetization = -3  
41 : type = Co   wannier_magnetization = -7  
42 : type = Fe   wannier_magnetization = 5  
43 : type = Fe   wannier_magnetization = -1  
44 : type = Fe   wannier_magnetization = -2  
45 : type = O   wannier_magnetization = 2  
46 : type = O   wannier_magnetization = -4  
47 : type = O   wannier_magnetization = -1  
48 : type = O   wannier_magnetization = 0  
49 : type = O   wannier_magnetization = 1  
50 : type = O   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 2  
52 : type = Fe   wannier_magnetization = -2  
53 : type = Fe   wannier_magnetization = -5  
54 : type = Fe   wannier_magnetization = -2  
55 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = -3  
58 : type = O   wannier_magnetization = 1  
59 : type = O   wannier_magnetization = 2  
61 : type = Fe   wannier_magnetization = 2  
63 : type = Fe   wannier_magnetization = -6  
64 : type = Fe   wannier_magnetization = 8  
65 : type = O   wannier_magnetization = 2  
66 : type = O   wannier_magnetization = 1  
67 : type = O   wannier_magnetization = 2  
68 : type = O   wannier_magnetization = -2  
70 : type = F   wannier_magnetization = -1  
72 : type = Fe   wannier_magnetization = -5  
73 : type = Fe   wannier_magnetization = -6  
74 : type = Fe   wannier_magnetization = 9  
75 : type = O   wannier_magnetization = 1  
76 : type = O   wannier_magnetization = -2  
77 : type = O   wannier_magnetization = -4  
78 : type = O   wannier_magnetization = 4  
79 : type = O   wannier_magnetization = 14  
80 : type = O   wannier_magnetization = 2  
70 : type = F   wannier_magnetization = 0  
62 : type = Fe   wannier_magnetization = 5  
64 : type = Fe   wannier_magnetization = 5  
24 : type = Fe   wannier_magnetization = 5  
12 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
42 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
74 : type = Fe   wannier_magnetization = 5  
72 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = 5  
22 : type = Fe   wannier_magnetization = 5  
44 : type = Fe   wannier_magnetization = 5  
32 : type = Fe   wannier_magnetization = 5  
14 : type = Fe   wannier_magnetization = 5  
54 : type = Fe   wannier_magnetization = 5  
59 : type = O   wannier_magnetization = 0  
41 : type = Co   wannier_magnetization = -3  
46 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
69 : type = O   wannier_magnetization = 0  
37 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
68 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
39 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
35 : type = O   wannier_magnetization = 0  
55 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
38 : type = O   wannier_magnetization = 0  
56 : type = O   wannier_magnetization = 0  
40 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
50 : type = O   wannier_magnetization = 0  
49 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
67 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
65 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
36 : type = O   wannier_magnetization = 0  
66 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
23 : type = Fe   wannier_magnetization = -5  
61 : type = Fe   wannier_magnetization = -5  
33 : type = Fe   wannier_magnetization = -5  
31 : type = Fe   wannier_magnetization = -5  
71 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
63 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
11 : type = Fe   wannier_magnetization = -5  
43 : type = Fe   wannier_magnetization = -5  
53 : type = Fe   wannier_magnetization = -5  
73 : type = Fe   wannier_magnetization = -5  
21 : type = Fe   wannier_magnetization = -5  
13 : type = Fe   wannier_magnetization = -5  
1 : Fe : -4.062763
2 : Fe : 4.047096
3 : Fe : -4.0609660000000005
4 : Fe : 4.048184
5 : O : -0.00170300000000001
6 : O : 0.010157999999999667
7 : O : -0.0024500000000000632
8 : O : 0.005479000000000234
9 : O : -0.004133999999999638
10 : O : 0.003033999999999981
11 : Fe : -4.06278
12 : Fe : 4.063573
13 : Fe : -3.9798
14 : Fe : 4.056969
15 : O : 0.005186000000000135
16 : O : -0.005497999999999781
17 : O : -0.0017380000000000173
18 : O : -0.004471000000000114
19 : O : 0.0028329999999998634
20 : O : -0.00950099999999976
21 : Fe : -4.031563
22 : Fe : 4.067672
23 : Fe : -4.091772000000001
24 : Fe : 4.093699
25 : O : 0.03578900000000029
26 : O : 0.003894999999999982
27 : O : -0.005967000000000056
28 : O : -0.005973000000000006
29 : O : -0.00424599999999975
30 : O : 0.0045280000000000875
31 : Fe : -4.049165
32 : Fe : 4.068022
33 : Fe : -4.063594
34 : Fe : 4.056363
35 : O : 0.016037999999999997
36 : O : -0.036837999999999926
37 : O : 0.02735399999999988
38 : O : 0.0025620000000001752
39 : O : 0.021319000000000088
40 : O : 0.0028360000000002827
41 : Co : -2.4691720000000004
42 : Fe : 4.072468000000001
43 : Fe : -4.048969
44 : Fe : 4.065053
45 : O : -0.006828999999999752
46 : O : 0.03406699999999985
47 : O : 0.005211000000000077
48 : O : -0.0027439999999998577
49 : O : 0.0018600000000001948
50 : O : -0.00286300000000006
51 : Fe : -4.058165000000001
52 : Fe : 4.04624
53 : Fe : -4.044117999999999
54 : Fe : 4.03329
55 : O : -0.0017519999999997538
56 : O : -0.009902999999999995
57 : O : 0.0023379999999999512
58 : O : -0.006743999999999861
59 : O : 0.044604999999999784
60 : O : 0.0017739999999997202
61 : Fe : -4.052258999999999
62 : Fe : 4.10945
63 : Fe : -4.047549
64 : Fe : 4.058249
65 : O : -0.005835000000000257
66 : O : -0.002383000000000024
67 : O : -0.00048500000000029075
68 : O : 0.02816300000000016
69 : O : 0.024739999999999984
70 : F : 0.005173000000000094
71 : Fe : -4.0376389999999995
72 : Fe : 4.068727
73 : Fe : -4.028992000000001
74 : Fe : 4.073606
75 : O : -0.0029040000000000177
76 : O : 0.0009489999999998666
77 : O : 0.0031410000000002825
78 : O : -0.00045900000000020924
79 : O : -0.0028319999999997236
80 : O : -0.004207000000000072
-1679.44377547 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-07 16:29:08 ACo3CvF3Fe137NoO141ToXYZ
195 NULL F3Fe31O45 pbe theory{pspw} {"a": 10.86929558, "b": 10.86929558, "c": 10.86929558, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[8.928274344, 6.198779378, 0.0], [0.0, 10.86929558, 0.0], [3.2427966560000003, 6.198779378, 8.31866244]]}
[ { "atoms": [ 1, 3, 11, 13, 21, 23, 31, 33, 42, 50, 52, 60, 62, 70, 72 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 4, 12, 14, 22, 24, 32, 34, 41, 43, 51, 53, 61, 63, 71, 73 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -7  
2 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = -5  
5 : type = O   wannier_magnetization = 2  
6 : type = O   wannier_magnetization = 11  
7 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = -2  
10 : type = O   wannier_magnetization = -10  
11 : type = Fe   wannier_magnetization = -3  
12 : type = Fe   wannier_magnetization = 9  
13 : type = Fe   wannier_magnetization = -2  
14 : type = Fe   wannier_magnetization = 1  
15 : type = O   wannier_magnetization = -2  
18 : type = O   wannier_magnetization = 2  
19 : type = O   wannier_magnetization = -1  
20 : type = O   wannier_magnetization = -8  
21 : type = Fe   wannier_magnetization = -3  
22 : type = Fe   wannier_magnetization = 4  
23 : type = Fe   wannier_magnetization = 3  
24 : type = Fe   wannier_magnetization = -1  
26 : type = O   wannier_magnetization = 2  
28 : type = O   wannier_magnetization = -2  
29 : type = O   wannier_magnetization = -1  
30 : type = O   wannier_magnetization = 0  
31 : type = Fe   wannier_magnetization = 6  
33 : type = Fe   wannier_magnetization = -1  
34 : type = Fe   wannier_magnetization = 8  
35 : type = O   wannier_magnetization = 0  
36 : type = O   wannier_magnetization = -3  
37 : type = O   wannier_magnetization = 3  
38 : type = O   wannier_magnetization = 1  
40 : type = O   wannier_magnetization = 0  
41 : type = Fe   wannier_magnetization = 1  
42 : type = Fe   wannier_magnetization = -1  
43 : type = Fe   wannier_magnetization = 1  
46 : type = O   wannier_magnetization = -6  
47 : type = O   wannier_magnetization = 2  
48 : type = O   wannier_magnetization = 0  
49 : type = O   wannier_magnetization = 3  
50 : type = Fe   wannier_magnetization = 1  
52 : type = Fe   wannier_magnetization = -4  
53 : type = Fe   wannier_magnetization = 5  
54 : type = O   wannier_magnetization = 2  
55 : type = O   wannier_magnetization = 4  
56 : type = O   wannier_magnetization = -1  
58 : type = F   wannier_magnetization = 0  
60 : type = Fe   wannier_magnetization = -1  
61 : type = Fe   wannier_magnetization = 0  
62 : type = Fe   wannier_magnetization = -7  
63 : type = Fe   wannier_magnetization = 1  
64 : type = O   wannier_magnetization = 9  
65 : type = F   wannier_magnetization = 0  
66 : type = O   wannier_magnetization = -2  
67 : type = O   wannier_magnetization = 0  
71 : type = Fe   wannier_magnetization = -2  
72 : type = Fe   wannier_magnetization = -10  
73 : type = Fe   wannier_magnetization = 9  
74 : type = O   wannier_magnetization = -9  
75 : type = O   wannier_magnetization = 2  
76 : type = O   wannier_magnetization = -2  
77 : type = O   wannier_magnetization = 1  
78 : type = O   wannier_magnetization = 6  
79 : type = O   wannier_magnetization = -3  
58 : type = F   wannier_magnetization = 0  
69 : type = F   wannier_magnetization = 0  
65 : type = F   wannier_magnetization = 0  
51 : type = Fe   wannier_magnetization = 5  
41 : type = Fe   wannier_magnetization = 5  
63 : type = Fe   wannier_magnetization = 5  
32 : type = Fe   wannier_magnetization = 5  
24 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = 5  
61 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
73 : type = Fe   wannier_magnetization = 5  
22 : type = Fe   wannier_magnetization = 5  
14 : type = Fe   wannier_magnetization = 5  
71 : type = Fe   wannier_magnetization = 5  
43 : type = Fe   wannier_magnetization = 5  
12 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
53 : type = Fe   wannier_magnetization = 5  
8 : type = O   wannier_magnetization = 0  
54 : type = O   wannier_magnetization = 0  
37 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
67 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
39 : type = O   wannier_magnetization = 0  
66 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
68 : type = O   wannier_magnetization = 0  
49 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
38 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
55 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
36 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
56 : type = O   wannier_magnetization = 0  
40 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
35 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
72 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = -5  
33 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
62 : type = Fe   wannier_magnetization = -5  
23 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
42 : type = Fe   wannier_magnetization = -5  
21 : type = Fe   wannier_magnetization = -5  
60 : type = Fe   wannier_magnetization = -5  
11 : type = Fe   wannier_magnetization = -5  
70 : type = Fe   wannier_magnetization = -5  
31 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = -5  
13 : type = Fe   wannier_magnetization = -5  
1 : Fe : -4.069785
2 : Fe : 4.026122000000001
3 : Fe : -4.060047
4 : Fe : 4.040267999999999
5 : O : -0.008877000000000024
6 : O : 0.028477000000000086
7 : O : 0.015738999999999947
8 : O : 0.12630799999999986
9 : O : -0.019680000000000142
10 : O : -0.015605000000000313
11 : Fe : -4.071262
12 : Fe : 4.067164
13 : Fe : -3.909651
14 : Fe : 4.066836
15 : O : -0.002038999999999902
16 : O : -0.016382999999999814
17 : O : 0.0026260000000002393
18 : O : -0.0014760000000002549
19 : O : 0.0049879999999999924
20 : O : -0.013921000000000294
21 : Fe : -4.036428
22 : Fe : 4.06412
23 : Fe : -4.045401999999999
24 : Fe : 4.106807
25 : O : 0.023156000000000176
26 : O : 0.00223899999999988
27 : O : -0.001154999999999795
28 : O : -0.0004170000000001117
29 : O : -0.010509000000000324
30 : O : 0.005848999999999993
31 : Fe : -4.045889000000001
32 : Fe : 4.065569
33 : Fe : -4.068587
34 : Fe : 4.075241
35 : O : -0.03592299999999993
36 : O : 0.0016409999999997815
37 : O : 0.07915699999999992
38 : O : 0.03190600000000021
39 : O : 0.01980100000000018
40 : O : -0.027410999999999852
41 : Fe : 4.090617
42 : Fe : -4.041421
43 : Fe : 4.073054
44 : O : 0.015181999999999807
45 : O : 0.0225970000000002
46 : O : -0.007905999999999747
47 : O : -0.022664999999999935
48 : O : -0.02969299999999997
49 : O : 0.013773000000000035
50 : Fe : -4.065786
51 : Fe : 4.131982
52 : Fe : -4.0402000000000005
53 : Fe : 4.023362
54 : O : 0.035413999999999835
55 : O : -0.008090000000000153
56 : O : -0.028044000000000402
57 : O : 0.015419000000000072
58 : F : 0.032280000000000086
59 : O : 0.024612999999999996
60 : Fe : -4.045565
61 : Fe : 4.137246
62 : Fe : -4.066497
63 : Fe : 4.123406
64 : O : 0.02922400000000014
65 : F : 0.003674999999999873
66 : O : 0.01880000000000015
67 : O : 0.022651999999999894
68 : O : 0.02674600000000016
69 : F : 0.035343000000000124
70 : Fe : -4.0256240000000005
71 : Fe : 4.071178
72 : Fe : -4.154526000000001
73 : Fe : 4.108044
74 : O : 0.011159999999999837
75 : O : -0.007419000000000064
76 : O : 0.04017499999999963
77 : O : 0.03107799999999994
78 : O : 0.010801000000000283
79 : O : 0.0020199999999999108
-1660.93128033 0 6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-07 15:29:07 ACvF9Fe137NoO135XYZ
194 NULL Fe23H25O48Pt1 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 68, 81, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = -5  
5 : type = H   wannier_magnetization = -1  
8 : type = H   wannier_magnetization = -1  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 1  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 1  
17 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = -5  
21 : type = H   wannier_magnetization = -1  
22 : type = H   wannier_magnetization = 1  
24 : type = H   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 1  
30 : type = O   wannier_magnetization = -1  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
33 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = -5  
37 : type = H   wannier_magnetization = -1  
39 : type = H   wannier_magnetization = 0  
40 : type = H   wannier_magnetization = -1  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 1  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 1  
49 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = -5  
53 : type = H   wannier_magnetization = -1  
54 : type = H   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 1  
62 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
65 : type = Pt   wannier_magnetization = 0  
66 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = -5  
70 : type = H   wannier_magnetization = 1  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = -1  
79 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
81 : type = Fe   wannier_magnetization = -4  
82 : type = Fe   wannier_magnetization = 4  
83 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = -5  
86 : type = H   wannier_magnetization = 1  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = -1  
95 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = 0  
97 : type = H   wannier_magnetization = 0  
34 : type = Fe   wannier_magnetization = 5  
66 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = 4  
18 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
77 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 1  
64 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = -1  
45 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 1  
80 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
53 : type = H   wannier_magnetization = 1  
65 : type = Pt   wannier_magnetization = 0  
81 : type = Fe   wannier_magnetization = -4  
17 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = -5  
33 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = -5  
49 : type = Fe   wannier_magnetization = -5  
24 : type = H   wannier_magnetization = -1  
97 : type = H   wannier_magnetization = -1  
1 : Fe : -4.161555
2 : Fe : 4.169301
3 : Fe : 4.126749
4 : Fe : -4.158969
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : 0.004353000000000051
10 : O : -0.04382799999999998
11 : O : -0.05294899999999991
12 : O : 0.01610800000000001
13 : O : 0.04894899999999991
14 : O : -0.05335499999999982
15 : O : -0.0610409999999999
16 : O : 0.0451290000000002
17 : Fe : -4.146355
18 : Fe : 4.232204
19 : Fe : 4.132786
20 : Fe : -4.158526999999999
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : -0.0005980000000000985
26 : O : -0.035120999999999736
27 : O : -0.0527059999999997
28 : O : 0.025957999999999704
29 : O : 0.05666599999999988
30 : O : -0.0418940000000001
31 : O : -0.054310999999999776
32 : O : 0.044388000000000094
33 : Fe : -4.159377
34 : Fe : 4.234824
35 : Fe : 4.123184
36 : Fe : -4.160135
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : -0.0025369999999997894
42 : O : -0.00992100000000029
43 : O : -0.026676000000000144
44 : O : 0.03214300000000003
45 : O : 0.055128999999999984
46 : O : 0.0025450000000000195
47 : O : -0.018599999999999728
48 : O : 0.043803000000000036
49 : Fe : -3.9780550000000003
50 : Fe : 4.145083
51 : Fe : 4.120203
52 : Fe : -4.154709
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : 0.046011000000000024
58 : O : -0.033751000000000086
59 : O : 0.02051299999999978
60 : O : 0.05164500000000016
61 : O : 0.06313800000000036
62 : O : -0.05704399999999987
63 : O : -0.05032000000000014
64 : O : 0.05528399999999989
65 : Pt : 0.08804000000000034
66 : Fe : 4.188801
67 : Fe : 4.1272969999999995
68 : Fe : -4.150616
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : 0.01738300000000015
74 : O : -0.0023730000000004026
75 : O : 0.04259400000000024
76 : O : 0.09837600000000002
77 : O : 0.041777000000000175
78 : O : -0.04746600000000001
79 : O : -0.005279999999999951
80 : O : 0.06246699999999983
81 : Fe : -3.995774
82 : Fe : 4.188043
83 : Fe : 4.135337
84 : Fe : -4.145842
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : 0.02732100000000015
90 : O : 0.00596400000000008
91 : O : 0.005908999999999942
92 : O : 0.03088600000000019
93 : O : 0.05310999999999977
94 : O : -0.045514000000000276
95 : O : -0.0002990000000000492
96 : O : 0.05610899999999974
97 : H : 0.0
-1456.64694473 0 6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-05 22:34:52 H75ACvFe116NoO144Pt3To3XYZ
193 NULL Cu2Fe22H24O47 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 65, 66, 82, 83 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 67, 68, 81, 84 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = -1  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 1  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
17 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = 5  
22 : type = H   wannier_magnetization = 0  
23 : type = H   wannier_magnetization = 0  
24 : type = H   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
33 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = 5  
39 : type = H   wannier_magnetization = 0  
40 : type = H   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = Fe   wannier_magnetization = 3  
50 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = 5  
53 : type = H   wannier_magnetization = 1  
54 : type = H   wannier_magnetization = -1  
55 : type = H   wannier_magnetization = 0  
56 : type = H   wannier_magnetization = 1  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = -1  
62 : type = O   wannier_magnetization = 1  
63 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = -1  
65 : type = Cu   wannier_magnetization = 1  
66 : type = Fe   wannier_magnetization = -5  
67 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = 5  
69 : type = H   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
81 : type = Cu   wannier_magnetization = 1  
82 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = 5  
85 : type = H   wannier_magnetization = 0  
86 : type = H   wannier_magnetization = -1  
87 : type = H   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 1  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
81 : type = Cu   wannier_magnetization = 1  
65 : type = Cu   wannier_magnetization = 1  
67 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = 5  
68 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = 5  
17 : type = Fe   wannier_magnetization = 5  
33 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = 5  
49 : type = Fe   wannier_magnetization = 3  
79 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = -1  
62 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = -1  
14 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 1  
59 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
86 : type = H   wannier_magnetization = 1  
55 : type = H   wannier_magnetization = 1  
39 : type = H   wannier_magnetization = 0  
34 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
82 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = -5  
66 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
21 : type = H   wannier_magnetization = -1  
1 : Fe : 4.179334
2 : Fe : -4.2051929999999995
3 : Fe : -4.1497280000000005
4 : Fe : 4.224817
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.010123000000000104
10 : O : 0.031136000000000053
11 : O : 0.0523469999999997
12 : O : -0.01982100000000031
13 : O : -0.051058999999999966
14 : O : 0.03631300000000026
15 : O : 0.05351700000000026
16 : O : -0.019734999999999836
17 : Fe : 4.166754
18 : Fe : -4.19565
19 : Fe : -4.138978
20 : Fe : 4.248532999999999
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : -0.0065669999999999895
26 : O : 0.037029999999999674
27 : O : 0.057319999999999816
28 : O : -0.06155400000000011
29 : O : -0.048442000000000096
30 : O : 0.04403899999999972
31 : O : 0.05233299999999996
32 : O : -0.023552999999999713
33 : Fe : 4.164512
34 : Fe : -4.196914
35 : Fe : -4.158063
36 : Fe : 4.191783
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : -0.012898000000000298
42 : O : 0.02229499999999973
43 : O : 0.04514500000000021
44 : O : -0.06676099999999963
45 : O : -0.05059400000000025
46 : O : -0.04746199999999989
47 : O : 0.03337199999999996
48 : O : -0.0385930000000001
49 : Fe : 2.5991470000000003
50 : Fe : -4.124010999999999
51 : Fe : -4.09948
52 : Fe : 4.214653
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : 0.06632900000000008
58 : O : 0.058344000000000396
59 : O : -0.007333000000000034
60 : O : -0.015223999999999904
61 : O : 0.008173999999999904
62 : O : 0.06095600000000001
63 : O : -0.059571999999999736
64 : O : -0.05303300000000011
65 : Cu : 0.3350659999999994
66 : Fe : -4.124045000000001
67 : Fe : 4.318218
68 : Fe : 4.200983
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : 0.06615599999999988
74 : O : 0.21837099999999987
75 : O : -0.012990999999999975
76 : O : -0.0801759999999998
77 : O : 0.05441699999999994
78 : O : 0.06384999999999996
79 : O : 0.0095139999999998
80 : O : -0.04932000000000025
81 : Cu : 0.33016500000000004
82 : Fe : -4.169232
83 : Fe : -4.115988
84 : Fe : 4.13673
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : -0.005973000000000006
90 : O : 0.03288700000000011
91 : O : -0.07918099999999972
92 : O : -0.003219000000000083
93 : O : 0.05456900000000031
94 : O : 0.08645199999999997
95 : O : -0.05507300000000015
-1491.07664587 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-05 19:25:12 H72ACu6CvFe113NoO141To3XYZ
192 NULL Co2Fe30O47 pbe theory{pspw} {"a": 10.86929558, "b": 10.86929558, "c": 10.86929558, "alpha": 55.228, "beta": 55.228, "gamma": 55.228, "lattice_vectors": [[8.928274344, 6.198779378, 0.0], [0.0, 10.86929558, 0.0], [3.2427966560000003, 6.198779378, 8.31866244]]}
[ { "atoms": [ 2, 4, 12, 14, 22, 24, 32, 34, 42, 44, 52, 54, 62, 64, 71, 74 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3, 11, 13, 21, 23, 31, 33, 41, 43, 51, 53, 61, 63, 70, 72, 73 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 7  
2 : type = Fe   wannier_magnetization = -7  
4 : type = Fe   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = -1  
6 : type = O   wannier_magnetization = -4  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 5  
9 : type = O   wannier_magnetization = 1  
10 : type = O   wannier_magnetization = 6  
11 : type = Fe   wannier_magnetization = 9  
12 : type = Fe   wannier_magnetization = -12  
13 : type = Fe   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 2  
17 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 2  
19 : type = O   wannier_magnetization = 1  
20 : type = O   wannier_magnetization = 0  
21 : type = Fe   wannier_magnetization = 4  
22 : type = Fe   wannier_magnetization = -8  
23 : type = Fe   wannier_magnetization = -1  
24 : type = Fe   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 5  
26 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 5  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
31 : type = Fe   wannier_magnetization = -1  
32 : type = Fe   wannier_magnetization = 0  
33 : type = Fe   wannier_magnetization = 7  
34 : type = Fe   wannier_magnetization = -2  
35 : type = O   wannier_magnetization = 0  
36 : type = O   wannier_magnetization = -1  
37 : type = O   wannier_magnetization = 0  
40 : type = O   wannier_magnetization = 0  
41 : type = Fe   wannier_magnetization = 2  
42 : type = Fe   wannier_magnetization = -5  
43 : type = Fe   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = -1  
48 : type = O   wannier_magnetization = 1  
49 : type = O   wannier_magnetization = 1  
50 : type = O   wannier_magnetization = -4  
51 : type = Fe   wannier_magnetization = 0  
52 : type = Fe   wannier_magnetization = -1  
53 : type = Fe   wannier_magnetization = 2  
54 : type = Fe   wannier_magnetization = -4  
55 : type = O   wannier_magnetization = 2  
56 : type = O   wannier_magnetization = -3  
57 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 2  
61 : type = Fe   wannier_magnetization = 0  
62 : type = Fe   wannier_magnetization = 0  
63 : type = Fe   wannier_magnetization = 4  
64 : type = Fe   wannier_magnetization = -3  
65 : type = O   wannier_magnetization = -5  
66 : type = O   wannier_magnetization = 0  
67 : type = O   wannier_magnetization = 0  
68 : type = O   wannier_magnetization = 0  
71 : type = Fe   wannier_magnetization = -1  
72 : type = Co   wannier_magnetization = 3  
73 : type = Co   wannier_magnetization = -6  
74 : type = O   wannier_magnetization = 3  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 5  
77 : type = O   wannier_magnetization = -3  
78 : type = O   wannier_magnetization = -1  
79 : type = O   wannier_magnetization = -5  
72 : type = Co   wannier_magnetization = 3  
73 : type = Co   wannier_magnetization = -3  
61 : type = Fe   wannier_magnetization = 5  
63 : type = Fe   wannier_magnetization = 5  
70 : type = Fe   wannier_magnetization = 5  
33 : type = Fe   wannier_magnetization = 5  
21 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
53 : type = Fe   wannier_magnetization = 5  
41 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
23 : type = Fe   wannier_magnetization = 5  
31 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
43 : type = Fe   wannier_magnetization = 5  
13 : type = Fe   wannier_magnetization = 5  
11 : type = Fe   wannier_magnetization = 5  
75 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
55 : type = O   wannier_magnetization = 0  
65 : type = O   wannier_magnetization = 0  
37 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
36 : type = O   wannier_magnetization = 0  
67 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
39 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
50 : type = O   wannier_magnetization = 0  
69 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
40 : type = O   wannier_magnetization = 0  
66 : type = O   wannier_magnetization = 0  
38 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
56 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
35 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
49 : type = O   wannier_magnetization = 0  
68 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
22 : type = Fe   wannier_magnetization = -5  
54 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = -5  
62 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = -5  
12 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
64 : type = Fe   wannier_magnetization = -5  
42 : type = Fe   wannier_magnetization = -5  
44 : type = Fe   wannier_magnetization = -5  
14 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
32 : type = Fe   wannier_magnetization = -5  
71 : type = Fe   wannier_magnetization = -5  
24 : type = Fe   wannier_magnetization = -5  
1 : Fe : 4.066986
2 : Fe : -4.065137
3 : Fe : 4.048371
4 : Fe : -4.051221999999999
5 : O : -0.0021620000000002193
6 : O : 0.0521370000000001
7 : O : -0.0008099999999999774
8 : O : -0.002346999999999877
9 : O : -0.016164999999999985
10 : O : -0.014394999999999936
11 : Fe : 4.039722
12 : Fe : -4.07583
13 : Fe : 4.0498140000000005
14 : Fe : -4.064395
15 : O : -0.0035330000000000084
16 : O : 0.002420000000000311
17 : O : 0.0020879999999996457
18 : O : 0.003783000000000314
19 : O : -0.006395999999999624
20 : O : 0.003521999999999803
21 : Fe : 3.9356809999999998
22 : Fe : -4.065690999999999
23 : Fe : 4.05875
24 : Fe : -4.0515419999999995
25 : O : -0.005657000000000245
26 : O : -0.0012380000000002944
27 : O : -0.04796900000000015
28 : O : 0.0010699999999999044
29 : O : -0.004990999999999968
30 : O : -0.008414000000000144
31 : Fe : 4.052626
32 : Fe : -4.029636
33 : Fe : 4.054926999999999
34 : Fe : -4.0592120000000005
35 : O : -0.012384999999999646
36 : O : -0.0008089999999998376
37 : O : 0.005743000000000276
38 : O : 0.0064869999999999095
39 : O : 0.007865999999999929
40 : O : -0.01284900000000011
41 : Fe : 4.028613
42 : Fe : -4.055019
43 : Fe : 4.04649
44 : Fe : -4.0480789999999995
45 : O : 0.004996999999999918
46 : O : 0.012175999999999743
47 : O : 0.0025919999999999277
48 : O : -0.005705999999999989
49 : O : 0.0035530000000001394
50 : O : 0.005865999999999705
51 : Fe : 4.07675
52 : Fe : -4.041456
53 : Fe : 4.033882999999999
54 : Fe : -4.048602000000001
55 : O : 0.00783400000000034
56 : O : 0.0004610000000000447
57 : O : 0.004179000000000155
58 : O : -0.0013640000000001429
59 : O : 0.012039000000000133
60 : O : 0.01786000000000021
61 : Fe : 4.0618170000000005
62 : Fe : -3.9369039999999993
63 : Fe : 4.049137999999999
64 : Fe : -4.039855
65 : O : 0.0041359999999999175
66 : O : 0.022132999999999736
67 : O : -0.012937999999999672
68 : O : 0.01779099999999989
69 : O : -0.006454000000000182
70 : Fe : 4.063725
71 : Fe : -4.0682670000000005
72 : Co : 2.5482090000000004
73 : Co : -2.550768
74 : O : 0.01313899999999979
75 : O : -0.0064030000000001586
76 : O : -0.025109000000000048
77 : O : 0.0035650000000000404
78 : O : 0.00928400000000007
79 : O : 0.007474999999999898
-1662.1140834 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-05 16:29:21 ACo6CvFe134NoO141ToXYZ
191 NULL Al1Fe23H24O48 pbe theory{pspw} {"a": 9.913601918000001, "b": 9.038343159999998, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 9.038343159999998, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 4, 17, 20, 33, 36, 49, 52, 65, 81, 84 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 18, 19, 34, 35, 50, 51, 66, 67, 82, 83 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = -5  
5 : type = H   wannier_magnetization = -1  
6 : type = H   wannier_magnetization = 1  
7 : type = H   wannier_magnetization = 1  
8 : type = H   wannier_magnetization = -1  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 1  
14 : type = O   wannier_magnetization = -1  
15 : type = O   wannier_magnetization = -1  
16 : type = O   wannier_magnetization = 1  
17 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = -5  
21 : type = H   wannier_magnetization = 0  
22 : type = H   wannier_magnetization = 1  
23 : type = H   wannier_magnetization = 1  
24 : type = H   wannier_magnetization = -1  
25 : type = O   wannier_magnetization = -1  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = -1  
31 : type = O   wannier_magnetization = -1  
32 : type = O   wannier_magnetization = 1  
33 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 4  
36 : type = Fe   wannier_magnetization = -5  
37 : type = H   wannier_magnetization = 0  
38 : type = H   wannier_magnetization = 1  
39 : type = H   wannier_magnetization = 1  
40 : type = H   wannier_magnetization = -1  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = -1  
47 : type = O   wannier_magnetization = -1  
48 : type = O   wannier_magnetization = 1  
49 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = -5  
53 : type = H   wannier_magnetization = -1  
54 : type = H   wannier_magnetization = 1  
55 : type = H   wannier_magnetization = 1  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 1  
62 : type = O   wannier_magnetization = -1  
63 : type = O   wannier_magnetization = -1  
64 : type = O   wannier_magnetization = 0  
65 : type = Fe   wannier_magnetization = -5  
66 : type = Fe   wannier_magnetization = 5  
67 : type = Fe   wannier_magnetization = 5  
69 : type = H   wannier_magnetization = 0  
70 : type = H   wannier_magnetization = 1  
71 : type = H   wannier_magnetization = 1  
72 : type = H   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = -1  
79 : type = O   wannier_magnetization = -1  
80 : type = O   wannier_magnetization = 0  
81 : type = Fe   wannier_magnetization = -5  
82 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = -5  
85 : type = H   wannier_magnetization = -1  
86 : type = H   wannier_magnetization = 1  
87 : type = H   wannier_magnetization = 1  
88 : type = H   wannier_magnetization = -1  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 1  
94 : type = O   wannier_magnetization = -1  
95 : type = O   wannier_magnetization = -1  
96 : type = O   wannier_magnetization = 1  
67 : type = Fe   wannier_magnetization = 5  
83 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = 5  
66 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
16 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = -2  
77 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 1  
90 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
52 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = -5  
17 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = -5  
81 : type = Fe   wannier_magnetization = -5  
33 : type = Fe   wannier_magnetization = -5  
65 : type = Fe   wannier_magnetization = -5  
49 : type = Fe   wannier_magnetization = -5  
55 : type = H   wannier_magnetization = -1  
1 : Fe : -4.178807
2 : Fe : 4.126801
3 : Fe : 3.988919
4 : Fe : -4.167255
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.051294999999999646
10 : O : -0.030245999999999995
11 : O : -0.030639000000000305
12 : O : 0.01865199999999989
13 : O : -0.009350999999999665
14 : O : -0.050339000000000134
15 : O : -0.05786599999999975
16 : O : 0.038695000000000146
17 : Fe : -4.176954
18 : Fe : 4.130112
19 : Fe : 3.9503839999999997
20 : Fe : -4.1565270000000005
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : 0.03244200000000008
26 : O : -0.03987499999999988
27 : O : -0.029986999999999764
28 : O : 0.011417000000000233
29 : O : 0.00595599999999985
30 : O : -0.011198999999999959
31 : O : -0.054543999999999926
32 : O : 0.047637999999999625
33 : Fe : -4.1814789999999995
34 : Fe : 4.127215
35 : Fe : 3.9667249999999994
36 : Fe : -4.172094
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : -0.05044700000000013
42 : O : -0.03779200000000005
43 : O : -0.027484000000000286
44 : O : 0.019429999999999836
45 : O : -0.005752999999999897
46 : O : -0.010026000000000312
47 : O : -0.052449999999999886
48 : O : 0.04621900000000023
49 : Fe : -4.160924
50 : Fe : 4.147499
51 : Fe : 4.135118
52 : Fe : -4.21237
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : 0.01565100000000008
58 : O : -0.032641999999999616
59 : O : -0.019026999999999905
60 : O : 0.00935100000000011
61 : O : 0.03974399999999978
62 : O : -0.04974799999999968
63 : O : -0.05456700000000003
64 : O : 0.028426000000000062
65 : Fe : -4.155500999999999
66 : Fe : 4.14401
67 : Fe : 4.2033499999999995
68 : Al : 0.0
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : 0.02252699999999974
74 : O : 0.018232999999999944
75 : O : -0.012317000000000355
76 : O : 0.01579900000000034
77 : O : 0.047682
78 : O : -0.04970400000000019
79 : O : -0.05167900000000003
80 : O : 0.05448599999999981
81 : Fe : -4.164853
82 : Fe : 4.1416070000000005
83 : Fe : 4.198361
84 : Fe : -4.207167
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : 0.021097000000000143
90 : O : 0.01609800000000039
91 : O : -0.008269000000000304
92 : O : 0.011683999999999806
93 : O : 0.04182499999999978
94 : O : -0.04772299999999996
95 : O : -0.04514499999999977
96 : O : 0.030879999999999797
-1428.54953954 0 4
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-05 16:29:10 H72AAl3CvFe116NoO144To3XYZ
190 NULL Cu1Fe30O46 pbe theory{pspw} {"a": 10.989947936, "b": 10.989947936, "c": 10.989947936, "alpha": 55.171, "beta": 55.171, "gamma": 55.171, "lattice_vectors": [[10.989947936, 0.0, 0.0], [6.276568397, 9.021409495999999, 0.0], [6.276568397, 3.279309869, 8.403859937]]}
[ { "atoms": [ 2, 4, 12, 14, 22, 24, 32, 34, 42, 44, 52, 54, 62, 63, 70 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3, 11, 13, 21, 23, 31, 33, 41, 43, 51, 53, 61, 69, 71, 72 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = -3  
3 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 1  
5 : type = O   wannier_magnetization = 2  
6 : type = O   wannier_magnetization = -1  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 4  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 1  
11 : type = Fe   wannier_magnetization = 6  
12 : type = Fe   wannier_magnetization = 1  
13 : type = Fe   wannier_magnetization = 5  
14 : type = Fe   wannier_magnetization = -8  
16 : type = O   wannier_magnetization = 2  
17 : type = O   wannier_magnetization = 1  
18 : type = O   wannier_magnetization = 2  
19 : type = O   wannier_magnetization = 7  
20 : type = O   wannier_magnetization = -1  
21 : type = Fe   wannier_magnetization = 0  
22 : type = Fe   wannier_magnetization = -8  
23 : type = Fe   wannier_magnetization = 1  
24 : type = Fe   wannier_magnetization = -8  
25 : type = O   wannier_magnetization = -4  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 8  
28 : type = O   wannier_magnetization = -2  
30 : type = O   wannier_magnetization = 9  
31 : type = Fe   wannier_magnetization = 0  
32 : type = Fe   wannier_magnetization = 0  
33 : type = Fe   wannier_magnetization = 3  
35 : type = O   wannier_magnetization = 3  
36 : type = O   wannier_magnetization = -2  
37 : type = O   wannier_magnetization = -2  
38 : type = O   wannier_magnetization = -4  
39 : type = O   wannier_magnetization = -5  
40 : type = O   wannier_magnetization = 2  
41 : type = Fe   wannier_magnetization = 3  
42 : type = Fe   wannier_magnetization = -3  
43 : type = Fe   wannier_magnetization = 6  
44 : type = Fe   wannier_magnetization = -10  
45 : type = O   wannier_magnetization = 3  
46 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = -7  
49 : type = O   wannier_magnetization = -1  
50 : type = O   wannier_magnetization = 1  
51 : type = Fe   wannier_magnetization = 1  
52 : type = Fe   wannier_magnetization = 0  
53 : type = Fe   wannier_magnetization = 2  
55 : type = O   wannier_magnetization = -1  
56 : type = O   wannier_magnetization = -5  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = -9  
59 : type = O   wannier_magnetization = -1  
60 : type = O   wannier_magnetization = -1  
61 : type = Fe   wannier_magnetization = -2  
62 : type = Fe   wannier_magnetization = 1  
63 : type = Fe   wannier_magnetization = 2  
64 : type = O   wannier_magnetization = -2  
65 : type = O   wannier_magnetization = -2  
66 : type = O   wannier_magnetization = 2  
67 : type = O   wannier_magnetization = 3  
68 : type = O   wannier_magnetization = -4  
70 : type = Fe   wannier_magnetization = -2  
72 : type = Fe   wannier_magnetization = 3  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 2  
77 : type = O   wannier_magnetization = 2  
69 : type = Cu   wannier_magnetization = 1  
72 : type = Fe   wannier_magnetization = 5  
53 : type = Fe   wannier_magnetization = 5  
71 : type = Fe   wannier_magnetization = 5  
13 : type = Fe   wannier_magnetization = 5  
33 : type = Fe   wannier_magnetization = 5  
31 : type = Fe   wannier_magnetization = 5  
43 : type = Fe   wannier_magnetization = 5  
11 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
61 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
21 : type = Fe   wannier_magnetization = 5  
41 : type = Fe   wannier_magnetization = 5  
23 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 5  
65 : type = O   wannier_magnetization = 0  
35 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
39 : type = O   wannier_magnetization = 0  
68 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
66 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
49 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
40 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
55 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
37 : type = O   wannier_magnetization = 0  
67 : type = O   wannier_magnetization = 0  
56 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
36 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
38 : type = O   wannier_magnetization = 0  
50 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
44 : type = Fe   wannier_magnetization = -5  
24 : type = Fe   wannier_magnetization = -5  
32 : type = Fe   wannier_magnetization = -5  
62 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
54 : type = Fe   wannier_magnetization = -5  
14 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = -5  
70 : type = Fe   wannier_magnetization = -5  
63 : type = Fe   wannier_magnetization = -5  
12 : type = Fe   wannier_magnetization = -5  
22 : type = Fe   wannier_magnetization = -5  
42 : type = Fe   wannier_magnetization = -5  
1 : Fe : 4.098603
2 : Fe : -4.091127
3 : Fe : 4.058001
4 : Fe : -4.126951
5 : O : -0.026061000000000334
6 : O : -0.01980499999999985
7 : O : 0.0014300000000000423
8 : O : 0.01292699999999991
9 : O : -0.0661360000000002
10 : O : 0.030491000000000046
11 : Fe : 4.127769000000001
12 : Fe : -4.078874
13 : Fe : 4.097441
14 : Fe : -4.061779
15 : O : 0.01705000000000023
16 : O : -0.07446299999999972
17 : O : 0.008706000000000103
18 : O : -0.021930000000000227
19 : O : -0.016513999999999918
20 : O : 0.0037729999999998043
21 : Fe : 4.118878
22 : Fe : -4.040452999999999
23 : Fe : 4.095516999999999
24 : Fe : -4.037969
25 : O : -0.059261999999999926
26 : O : -0.00803900000000013
27 : O : -0.015983999999999998
28 : O : -0.04668600000000023
29 : O : -0.012687000000000115
30 : O : -0.004576999999999831
31 : Fe : 4.124699000000001
32 : Fe : -4.070863
33 : Fe : 4.1282630000000005
34 : Fe : -4.090998
35 : O : 0.0980190000000003
36 : O : 0.03955900000000012
37 : O : 0.009290999999999716
38 : O : -0.06271399999999971
39 : O : 0.052614999999999856
40 : O : 0.019187000000000065
41 : Fe : 4.009339
42 : Fe : -4.091914
43 : Fe : 4.117139
44 : Fe : -4.057772999999999
45 : O : 0.009275000000000144
46 : O : 0.0006309999999998261
47 : O : 0.03556999999999988
48 : O : -0.04375400000000029
49 : O : -0.05509800000000009
50 : O : -0.0749970000000002
51 : Fe : 4.133301
52 : Fe : -4.087755
53 : Fe : 4.099595
54 : Fe : -4.150265
55 : O : 0.013797999999999977
56 : O : -0.021994999999999987
57 : O : 0.12706799999999996
58 : O : 0.04390600000000022
59 : O : 0.05019299999999971
60 : O : 0.015490999999999921
61 : Fe : 4.144280999999999
62 : Fe : -4.13328
63 : Fe : -4.081294000000001
64 : O : -0.13075099999999962
65 : O : 0.15008899999999992
66 : O : 0.03461800000000004
67 : O : 0.009071999999999747
68 : O : 0.048407999999999785
69 : Cu : 0.3273659999999996
70 : Fe : -4.123657
71 : Fe : 4.129656
72 : Fe : 4.331297
73 : O : 0.014969000000000232
74 : O : 0.027661999999999853
75 : O : -0.003159000000000134
76 : O : 0.011693999999999871
77 : O : 0.06294400000000033
-1630.60996501 0 2
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-04 19:50:39 ACu3CvFe134NoO138ToXYZ
189 NULL Fe7O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 3, 15 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 5, 10, 12, 13 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
2 : type = O   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = -4  
4 : type = O   wannier_magnetization = 0  
5 : type = Fe   wannier_magnetization = 4  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = Fe   wannier_magnetization = 5  
11 : type = O   wannier_magnetization = 0  
12 : type = Fe   wannier_magnetization = 4  
13 : type = Fe   wannier_magnetization = 4  
14 : type = O   wannier_magnetization = 0  
15 : type = Fe   wannier_magnetization = -4  
12 : type = Fe   wannier_magnetization = 4  
5 : type = Fe   wannier_magnetization = 4  
13 : type = Fe   wannier_magnetization = 4  
10 : type = Fe   wannier_magnetization = 5  
6 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
2 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = -4  
15 : type = Fe   wannier_magnetization = -4  
1 : type = Fe   wannier_magnetization = -5  
1 : Fe : -3.891667
2 : O : -0.038302999999999976
3 : Fe : -3.904319
4 : O : -0.04403999999999986
5 : Fe : 3.895587
6 : O : 0.24910299999999985
7 : O : -0.037363000000000035
8 : O : -0.045166999999999735
9 : O : -0.02421300000000004
10 : Fe : 3.8069339999999996
11 : O : 0.2497799999999999
12 : Fe : 3.895296
13 : Fe : 3.815587
14 : O : -0.027025999999999772
15 : Fe : -3.900194
-323.82920442 0 5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 01:15:28 ACvFe125NoO24XYZ
188 NULL Fe7O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 3, 15 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 5, 10, 12, 13 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
2 : type = O   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = -4  
4 : type = O   wannier_magnetization = 0  
5 : type = Fe   wannier_magnetization = 4  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = Fe   wannier_magnetization = 5  
11 : type = O   wannier_magnetization = 0  
12 : type = Fe   wannier_magnetization = 4  
13 : type = Fe   wannier_magnetization = 4  
14 : type = O   wannier_magnetization = 0  
15 : type = Fe   wannier_magnetization = -4  
12 : type = Fe   wannier_magnetization = 4  
5 : type = Fe   wannier_magnetization = 4  
13 : type = Fe   wannier_magnetization = 4  
10 : type = Fe   wannier_magnetization = 5  
6 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
2 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = -4  
15 : type = Fe   wannier_magnetization = -4  
1 : type = Fe   wannier_magnetization = -5  
1 : Fe : -3.891667
2 : O : -0.038302999999999976
3 : Fe : -3.904319
4 : O : -0.04403999999999986
5 : Fe : 3.895587
6 : O : 0.24910299999999985
7 : O : -0.037363000000000035
8 : O : -0.045166999999999735
9 : O : -0.02421300000000004
10 : Fe : 3.8069339999999996
11 : O : 0.2497799999999999
12 : Fe : 3.895296
13 : Fe : 3.815587
14 : O : -0.027025999999999772
15 : Fe : -3.900194
-323.82920442 0 5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 01:14:59 ACvFe125NoO24XYZ
187 NULL Ni2O2 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = -2  
2 : type = Ni   wannier_magnetization = 2  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = 2  
1 : type = Ni   wannier_magnetization = -1  
4 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = -1  
1 : Ni : -0.5021490000000002
2 : Ni : 0.9955979999999993
3 : O : -0.7131449999999999
4 : O : 0.2196950000000002
-117.4148855 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 01:09:08 ACvNi113NoO6To3XYZ
186 NULL Ni2O2 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = -2  
2 : type = Ni   wannier_magnetization = 2  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = 2  
1 : type = Ni   wannier_magnetization = -1  
4 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = -1  
1 : Ni : -0.5021490000000002
2 : Ni : 0.9955979999999993
3 : O : -0.7131449999999999
4 : O : 0.2196950000000002
-117.4148855 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 01:08:38 ACvNi113NoO6To3XYZ
185 NULL Ni2O3 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 2  
2 : type = O   wannier_magnetization = 0  
3 : type = Ni   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = 1  
5 : type = O   wannier_magnetization = 0  
3 : type = Ni   wannier_magnetization = 0  
1 : type = Ni   wannier_magnetization = 2  
4 : type = O   wannier_magnetization = 2  
2 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
1 : Ni : 0.0
2 : O : 0.0
3 : Ni : 0.0
4 : O : 0.0
5 : O : 0.0
-133.39215405 0 5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 01:02:57 ACvNi113NoO9To3XYZ
184 NULL Ni2O3 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 2  
2 : type = O   wannier_magnetization = 0  
3 : type = Ni   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = 1  
5 : type = O   wannier_magnetization = 0  
3 : type = Ni   wannier_magnetization = 0  
1 : type = Ni   wannier_magnetization = 2  
4 : type = O   wannier_magnetization = 2  
2 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
1 : Ni : 1.1543220000000005
2 : O : 0.3634999999999997
3 : Ni : 1.1255760000000001
4 : O : 0.9962070000000001
5 : O : 0.360379
-133.39215405 0 5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 01:02:21 ACvNi113NoO9To3XYZ
183 NULL Ni2O4 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 5 ], "direction": "up", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 1  
2 : type = O   wannier_magnetization = 1  
3 : type = O   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = 1  
5 : type = Ni   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
5 : type = Ni   wannier_magnetization = -1  
1 : type = Ni   wannier_magnetization = 1  
3 : type = O   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = 2  
2 : type = O   wannier_magnetization = 1  
6 : type = O   wannier_magnetization = 0  
1 : Ni : 0.7935720000000002
2 : O : 0.33817799999999965
3 : O : 0.8712089999999999
4 : O : 0.8720780000000001
5 : Ni : 0.7880630000000002
6 : O : 0.33688399999999996
-149.3415744 0 5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:57:55 ACvNi113NoO12To3XYZ
182 NULL Ni2O4 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 5 ], "direction": "up", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 1  
2 : type = O   wannier_magnetization = 1  
3 : type = O   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = 1  
5 : type = Ni   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
5 : type = Ni   wannier_magnetization = -1  
1 : type = Ni   wannier_magnetization = 1  
3 : type = O   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = 2  
2 : type = O   wannier_magnetization = 1  
6 : type = O   wannier_magnetization = 0  
1 : Ni : 0.7935720000000002
2 : O : 0.33817799999999965
3 : O : 0.8712089999999999
4 : O : 0.8720780000000001
5 : Ni : 0.7880630000000002
6 : O : 0.33688399999999996
-149.3415744 0 5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:57:41 ACvNi113NoO12To3XYZ
181 NULL Ni3O3 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 5 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = O   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = 1  
3 : type = Ni   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = -1  
5 : type = Ni   wannier_magnetization = 1  
6 : type = O   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = 1  
5 : type = Ni   wannier_magnetization = 1  
3 : type = Ni   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
1 : type = O   wannier_magnetization = 0  
1 : O : 0.1796199999999999
2 : Ni : 0.4798530000000003
3 : Ni : 0.4860679999999995
4 : O : 0.18733200000000005
5 : Ni : 0.48546000000000067
6 : O : 0.18165599999999982
-176.24425851 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:51:04 ACvNi9NoO116To3XYZ
180 NULL Ni3O3 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 5 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = O   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = 1  
3 : type = Ni   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = -1  
5 : type = Ni   wannier_magnetization = 1  
6 : type = O   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = 1  
5 : type = Ni   wannier_magnetization = 1  
3 : type = Ni   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
1 : type = O   wannier_magnetization = 0  
1 : O : 0.1796199999999999
2 : Ni : 0.4798530000000003
3 : Ni : 0.4860679999999995
4 : O : 0.18733200000000005
5 : Ni : 0.48546000000000067
6 : O : 0.18165599999999982
-176.24425851 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:50:54 ACvNi9NoO116To3XYZ
179 NULL Ni3O4 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 3  
2 : type = Ni   wannier_magnetization = 1  
3 : type = Ni   wannier_magnetization = 2  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
1 : type = Ni   wannier_magnetization = 2  
2 : type = Ni   wannier_magnetization = 1  
3 : type = Ni   wannier_magnetization = 2  
7 : type = O   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
1 : Ni : 1.4817629999999995
2 : Ni : 0.9076580000000001
3 : Ni : 1.480388
4 : O : 0.5749140000000001
5 : O : 0.2489119999999998
6 : O : 0.5689120000000001
7 : O : 0.7374290000000001
-192.16321353 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:44:14 ACvNi116NoO12To3XYZ
178 NULL Ni3O4 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 3  
2 : type = Ni   wannier_magnetization = 1  
3 : type = Ni   wannier_magnetization = 2  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
1 : type = Ni   wannier_magnetization = 2  
2 : type = Ni   wannier_magnetization = 1  
3 : type = Ni   wannier_magnetization = 2  
7 : type = O   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
1 : Ni : 1.4817629999999995
2 : Ni : 0.9076580000000001
3 : Ni : 1.480388
4 : O : 0.5749140000000001
5 : O : 0.2489119999999998
6 : O : 0.5689120000000001
7 : O : 0.7374290000000001
-192.16321353 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:44:11 ACvNi116NoO12To3XYZ
177 NULL Ni3O5 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 6 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 1  
2 : type = Ni   wannier_magnetization = -1  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = Ni   wannier_magnetization = 1  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 1  
6 : type = Ni   wannier_magnetization = 0  
1 : type = Ni   wannier_magnetization = 1  
2 : type = Ni   wannier_magnetization = -1  
8 : type = O   wannier_magnetization = 2  
5 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
1 : Ni : 0.5913550000000001
2 : Ni : -0.5515480000000004
3 : O : 0.04275999999999991
4 : O : -0.04041899999999998
5 : O : 0.402126
6 : Ni : 0.8139420000000004
7 : O : -0.2916699999999999
8 : O : 1.0334429999999997
-208.11907106 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:37:43 ACvNi116NoO15To3XYZ
176 NULL Ni3O5 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 6 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 1  
2 : type = Ni   wannier_magnetization = -1  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = Ni   wannier_magnetization = 1  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 1  
6 : type = Ni   wannier_magnetization = 0  
1 : type = Ni   wannier_magnetization = 1  
2 : type = Ni   wannier_magnetization = -1  
8 : type = O   wannier_magnetization = 2  
5 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
1 : Ni : 0.5913550000000001
2 : Ni : -0.5515480000000004
3 : O : 0.04275999999999991
4 : O : -0.04041899999999998
5 : O : 0.402126
6 : Ni : 0.8139420000000004
7 : O : -0.2916699999999999
8 : O : 1.0334429999999997
-208.11907106 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:37:33 ACvNi116NoO15To3XYZ
175 NULL Ni4O4 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = 3  
3 : type = Ni   wannier_magnetization = 1  
4 : type = Ni   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = 0  
1 : type = Ni   wannier_magnetization = 0  
3 : type = Ni   wannier_magnetization = 2  
4 : type = Ni   wannier_magnetization = 2  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
1 : Ni : 0.0
2 : Ni : 0.0
3 : Ni : 0.0
4 : Ni : 0.0
5 : O : 0.0
6 : O : 0.0
7 : O : 0.0
8 : O : 0.0
-235.02957286 0 5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:31:09 ACvNi119NoO12To3XYZ
174 NULL Ni4O4 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = 3  
3 : type = Ni   wannier_magnetization = 1  
4 : type = Ni   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = 0  
1 : type = Ni   wannier_magnetization = 0  
3 : type = Ni   wannier_magnetization = 2  
4 : type = Ni   wannier_magnetization = 2  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
1 : Ni : 0.3605780000000003
2 : Ni : 1.0042010000000001
3 : Ni : 1.0073740000000004
4 : Ni : 1.00971
5 : O : 0.14582500000000032
6 : O : 0.14719799999999994
7 : O : 0.1806840000000003
8 : O : 0.1444169999999998
-235.02957286 0 5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:30:58 ACvNi119NoO12To3XYZ
173 NULL Ni4O5 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 3, 6 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 2  
2 : type = Ni   wannier_magnetization = -2  
3 : type = Ni   wannier_magnetization = 3  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = Ni   wannier_magnetization = 2  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = -1  
6 : type = Ni   wannier_magnetization = 1  
3 : type = Ni   wannier_magnetization = 2  
1 : type = Ni   wannier_magnetization = 2  
2 : type = Ni   wannier_magnetization = -2  
8 : type = O   wannier_magnetization = 1  
5 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
1 : Ni : 1.2962309999999997
2 : Ni : -1.0875910000000002
3 : Ni : 1.3033440000000005
4 : O : 0.0671759999999999
5 : O : 0.18555300000000008
6 : Ni : 1.0385560000000003
7 : O : 0.30722700000000014
8 : O : 0.8111539999999997
9 : O : 0.0783339999999999
-250.92319569 0 5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:25:57 ACvNi119NoO15To3XYZ
172 NULL Ni4O6 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 8 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 7 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = 2  
2 : type = Ni   wannier_magnetization = -2  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 1  
6 : type = O   wannier_magnetization = 0  
7 : type = Ni   wannier_magnetization = 1  
8 : type = Ni   wannier_magnetization = -2  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
1 : type = Ni   wannier_magnetization = 1  
7 : type = Ni   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = -2  
8 : type = Ni   wannier_magnetization = -2  
3 : type = O   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 1  
6 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
1 : Ni : 0.5924019999999999
2 : Ni : -0.667916
3 : O : 0.6411479999999998
4 : O : 0.6122359999999998
5 : O : 0.03331099999999987
6 : O : -0.1487289999999999
7 : Ni : 0.42849999999999966
8 : Ni : -1.1376430000000002
9 : O : -0.03840099999999991
10 : O : -0.31491500000000006
-266.89067077 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:21:25 ACvNi119NoO18To3XYZ
171 NULL Ni4O7 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 7 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Ni   wannier_magnetization = -2  
2 : type = Ni   wannier_magnetization = 2  
3 : type = Ni   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = Ni   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 2  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 1  
7 : type = Ni   wannier_magnetization = 0  
2 : type = Ni   wannier_magnetization = 2  
3 : type = Ni   wannier_magnetization = -1  
1 : type = Ni   wannier_magnetization = -1  
11 : type = O   wannier_magnetization = 1  
9 : type = O   wannier_magnetization = 2  
4 : type = O   wannier_magnetization = 1  
5 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
1 : Ni : -0.8436000000000003
2 : Ni : 1.1898970000000002
3 : Ni : 0.18137500000000006
4 : O : 0.33389800000000003
5 : O : 0.048885999999999985
6 : O : -0.01749400000000012
7 : Ni : 1.0251270000000003
8 : O : 0.16043600000000025
9 : O : 0.945398
10 : O : 0.011843999999999966
11 : O : 0.9642219999999999
-282.74552096 0 5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-05-02 00:16:41 ACvNi119NoO21To3XYZ
170 NULL Cr4O7 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 4, 10 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 7, 11 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = O   wannier_magnetization = 0  
2 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
4 : type = Cr   wannier_magnetization = -2  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = Cr   wannier_magnetization = 1  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = Cr   wannier_magnetization = -3  
11 : type = Cr   wannier_magnetization = 4  
6 : type = O   wannier_magnetization = 0  
11 : type = Cr   wannier_magnetization = 4  
5 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
1 : type = O   wannier_magnetization = 0  
2 : type = O   wannier_magnetization = 0  
7 : type = Cr   wannier_magnetization = 1  
10 : type = Cr   wannier_magnetization = -3  
4 : type = Cr   wannier_magnetization = -2  
1 : O : -0.023994999999999767
2 : O : -0.23866200000000015
3 : O : 0.13188600000000017
4 : Cr : -2.331343
5 : O : 0.09649000000000019
6 : O : 0.13274699999999973
7 : Cr : 1.2539280000000002
8 : O : 0.07894199999999962
9 : O : 0.08788200000000002
10 : Cr : -3.316101
11 : Cr : 4.128227000000001
-160.57633946 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-30 00:09:38 ACr12CvNoO128To3XYZ
169 NULL Al1Fe23O32 pbe theory{pspw} {"a": 8.329775157, "b": 8.329775157, "c": 8.329775157, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[8.329775157, 0.0, 0.0], [0.0, 8.329775157, 0.0], [0.0, 0.0, 8.329775157]]}
[ { "atoms": [ 1, 5, 6, 7, 8, 9, 10, 11, 12, 13, 15, 16 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 3, 4, 14, 17, 18, 19, 20, 22, 23, 24 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = 4  
4 : type = Fe   wannier_magnetization = 4  
5 : type = Fe   wannier_magnetization = -4  
6 : type = Fe   wannier_magnetization = -5  
7 : type = Fe   wannier_magnetization = -4  
8 : type = Fe   wannier_magnetization = -4  
9 : type = Fe   wannier_magnetization = -5  
10 : type = Fe   wannier_magnetization = -5  
11 : type = Fe   wannier_magnetization = -5  
12 : type = Fe   wannier_magnetization = -4  
13 : type = Fe   wannier_magnetization = -4  
14 : type = Fe   wannier_magnetization = 5  
15 : type = Fe   wannier_magnetization = -4  
16 : type = Fe   wannier_magnetization = 1  
17 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = 5  
22 : type = Fe   wannier_magnetization = 5  
23 : type = Fe   wannier_magnetization = 5  
24 : type = Fe   wannier_magnetization = 5  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
33 : type = O   wannier_magnetization = 0  
34 : type = O   wannier_magnetization = 0  
35 : type = O   wannier_magnetization = 0  
36 : type = O   wannier_magnetization = 0  
37 : type = O   wannier_magnetization = 0  
38 : type = O   wannier_magnetization = 0  
39 : type = O   wannier_magnetization = 0  
40 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = O   wannier_magnetization = 0  
50 : type = O   wannier_magnetization = 0  
51 : type = O   wannier_magnetization = 0  
52 : type = O   wannier_magnetization = 0  
53 : type = O   wannier_magnetization = 0  
54 : type = O   wannier_magnetization = 0  
55 : type = O   wannier_magnetization = 0  
56 : type = O   wannier_magnetization = 0  
14 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 4  
3 : type = Fe   wannier_magnetization = 4  
2 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
22 : type = Fe   wannier_magnetization = 5  
23 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = 5  
24 : type = Fe   wannier_magnetization = 5  
17 : type = Fe   wannier_magnetization = 5  
16 : type = Fe   wannier_magnetization = 1  
43 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
51 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
55 : type = O   wannier_magnetization = 0  
39 : type = O   wannier_magnetization = 0  
52 : type = O   wannier_magnetization = 0  
53 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = O   wannier_magnetization = 0  
54 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
40 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
37 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
56 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
50 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
33 : type = O   wannier_magnetization = 0  
35 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
34 : type = O   wannier_magnetization = 0  
38 : type = O   wannier_magnetization = 0  
36 : type = O   wannier_magnetization = 0  
5 : type = Fe   wannier_magnetization = -4  
8 : type = Fe   wannier_magnetization = -4  
15 : type = Fe   wannier_magnetization = -4  
7 : type = Fe   wannier_magnetization = -4  
13 : type = Fe   wannier_magnetization = -4  
12 : type = Fe   wannier_magnetization = -4  
11 : type = Fe   wannier_magnetization = -5  
10 : type = Fe   wannier_magnetization = -5  
9 : type = Fe   wannier_magnetization = -5  
6 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
1 : Fe : -3.779146
2 : Fe : 4.0956719999999995
3 : Fe : 4.084685
4 : Fe : 4.119006000000001
5 : Fe : -3.7880970000000005
6 : Fe : -3.901657
7 : Fe : -3.786676
8 : Fe : -3.793083
9 : Fe : -3.934169
10 : Fe : -3.762399
11 : Fe : -3.8463450000000003
12 : Fe : -3.8987800000000004
13 : Fe : -3.9319099999999993
14 : Fe : 4.221091
15 : Fe : -3.8942010000000007
16 : Fe : 1.3755469999999996
17 : Fe : 3.9748529999999995
18 : Fe : 4.0784020000000005
19 : Fe : 4.071567
20 : Fe : 4.014156
21 : Al : 0.0
22 : Fe : 4.040305
23 : Fe : 4.045489
24 : Fe : 4.053265
25 : O : 0.053592000000000084
26 : O : 0.13939699999999977
27 : O : 0.06396600000000019
28 : O : 0.05341899999999988
29 : O : -0.012939000000000256
30 : O : 0.16410400000000003
31 : O : -0.01684299999999972
32 : O : 0.08190700000000017
33 : O : 0.043146999999999824
34 : O : -0.032745000000000246
35 : O : 0.003678999999999988
36 : O : -0.11352000000000029
37 : O : 0.008379999999999832
38 : O : 0.009124000000000354
39 : O : 0.01722199999999985
40 : O : 0.011746000000000034
41 : O : 0.04116900000000001
42 : O : 0.023287999999999975
43 : O : 0.05969300000000022
44 : O : 0.01214700000000013
45 : O : 0.07295099999999977
46 : O : 0.031069000000000013
47 : O : 0.06741200000000003
48 : O : 0.007746999999999726
49 : O : 0.0483880000000001
50 : O : 0.002874999999999961
51 : O : 0.044338999999999906
52 : O : 0.05054200000000009
53 : O : 0.08874199999999988
54 : O : 0.03605999999999998
55 : O : 0.09085099999999979
56 : O : -0.008459000000000216
-1158.47823671 0 6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-30 00:05:28 AAl3CvFe173NoO96ToXYZ
168 NULL Cr4O6 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 5, 9 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = 3  
2 : type = O   wannier_magnetization = 0  
3 : type = Cr   wannier_magnetization = 3  
4 : type = O   wannier_magnetization = 0  
5 : type = Cr   wannier_magnetization = -3  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = Cr   wannier_magnetization = -3  
10 : type = O   wannier_magnetization = 0  
3 : type = Cr   wannier_magnetization = 3  
1 : type = Cr   wannier_magnetization = 3  
8 : type = O   wannier_magnetization = 0  
2 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
9 : type = Cr   wannier_magnetization = -3  
5 : type = Cr   wannier_magnetization = -3  
1 : Cr : 3.315352
2 : O : -0.14188
3 : Cr : 3.314353
4 : O : 0.08539900000000022
5 : Cr : -3.3431859999999998
6 : O : 0.08531500000000003
7 : O : 0.08595700000000006
8 : O : -0.14172199999999968
9 : Cr : -3.345548
10 : O : 0.08595700000000006
-144.62415172 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-29 19:34:07 ACr119CvNoO18To3XYZ
167 NULL Fe7O7 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 12 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 6, 7, 9, 10 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -3  
2 : type = Fe   wannier_magnetization = 5  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = Fe   wannier_magnetization = 4  
7 : type = Fe   wannier_magnetization = 4  
8 : type = O   wannier_magnetization = 0  
9 : type = Fe   wannier_magnetization = 4  
10 : type = Fe   wannier_magnetization = 4  
11 : type = O   wannier_magnetization = 0  
12 : type = Fe   wannier_magnetization = -4  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
7 : type = Fe   wannier_magnetization = 4  
2 : type = Fe   wannier_magnetization = 5  
9 : type = Fe   wannier_magnetization = 4  
6 : type = Fe   wannier_magnetization = 4  
10 : type = Fe   wannier_magnetization = 4  
3 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
1 : type = Fe   wannier_magnetization = -4  
12 : type = Fe   wannier_magnetization = -3  
1 : Fe : -3.1686520000000002
2 : Fe : 4.009638
3 : O : 0.2697210000000001
4 : O : 0.18343599999999993
5 : O : 0.08426400000000012
6 : Fe : 3.8788060000000004
7 : Fe : 4.007572
8 : O : 0.08498699999999992
9 : Fe : 3.8786329999999998
10 : Fe : 3.6436210000000004
11 : O : 0.06464800000000004
12 : Fe : -3.191728
13 : O : 0.18086499999999983
14 : O : 0.0741480000000001
-307.79919128 0 15
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-26 14:33:10 ACvFe125NoO21XYZ
166 NULL Fe7O6 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 6, 8 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 4, 7, 9, 10 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -4  
2 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
4 : type = Fe   wannier_magnetization = 3  
5 : type = O   wannier_magnetization = 0  
6 : type = Fe   wannier_magnetization = -4  
7 : type = Fe   wannier_magnetization = 4  
8 : type = Fe   wannier_magnetization = -3  
9 : type = Fe   wannier_magnetization = 3  
10 : type = Fe   wannier_magnetization = 5  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
10 : type = Fe   wannier_magnetization = 4  
7 : type = Fe   wannier_magnetization = 4  
4 : type = Fe   wannier_magnetization = 4  
9 : type = Fe   wannier_magnetization = 3  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
2 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
8 : type = Fe   wannier_magnetization = -3  
1 : type = Fe   wannier_magnetization = -4  
6 : type = Fe   wannier_magnetization = -4  
1 : Fe : -3.6604660000000004
2 : O : -0.02639900000000006
3 : O : 0.08442700000000025
4 : Fe : 3.411016
5 : O : -0.01407399999999992
6 : Fe : -3.5896489999999996
7 : Fe : 3.7822450000000005
8 : Fe : -3.2316949999999998
9 : Fe : 3.4612149999999993
10 : Fe : 3.7096170000000006
11 : O : 0.07432300000000014
12 : O : -0.006221999999999728
13 : O : 0.005648000000000319
-291.83554791 0 5
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-25 08:33:23 ACvFe125NoO18XYZ
165 NULL Fe14H16O31Zn2 pbe theory{pspw} {"a": 9.913601918000001, "b": 6.025738499, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[9.913601918000001, 0.0, 0.0], [0.0, 6.025738499, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 1, 3, 18, 33, 34, 49, 50 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 4, 16, 17, 19, 32, 35, 48, 51 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -3  
2 : type = Zn   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = H   wannier_magnetization = -1  
6 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 1  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = Fe   wannier_magnetization = 5  
17 : type = Zn   wannier_magnetization = 0  
18 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = 5  
20 : type = H   wannier_magnetization = 0  
21 : type = H   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
32 : type = Fe   wannier_magnetization = 3  
33 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = 5  
36 : type = H   wannier_magnetization = 0  
37 : type = H   wannier_magnetization = 0  
38 : type = H   wannier_magnetization = 0  
39 : type = H   wannier_magnetization = 0  
40 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = Fe   wannier_magnetization = 5  
49 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = 5  
52 : type = H   wannier_magnetization = 0  
53 : type = H   wannier_magnetization = 0  
54 : type = H   wannier_magnetization = 0  
55 : type = H   wannier_magnetization = 0  
56 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
2 : type = Zn   wannier_magnetization = 0  
17 : type = Zn   wannier_magnetization = 0  
48 : type = Fe   wannier_magnetization = 5  
16 : type = Fe   wannier_magnetization = 5  
51 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
19 : type = Fe   wannier_magnetization = 5  
35 : type = Fe   wannier_magnetization = 5  
32 : type = Fe   wannier_magnetization = 3  
62 : type = O   wannier_magnetization = -1  
29 : type = O   wannier_magnetization = 1  
46 : type = O   wannier_magnetization = -1  
42 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 1  
27 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 1  
14 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
56 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
40 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
38 : type = H   wannier_magnetization = 1  
54 : type = H   wannier_magnetization = 1  
1 : type = Fe   wannier_magnetization = -3  
3 : type = Fe   wannier_magnetization = -5  
49 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = -5  
33 : type = Fe   wannier_magnetization = -5  
34 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = -5  
21 : type = H   wannier_magnetization = -1  
6 : type = H   wannier_magnetization = -1  
8 : type = H   wannier_magnetization = -1  
1 : Fe : -2.9172990000000003
2 : Zn : 0.022310000000000052
3 : Fe : -4.0786560000000005
4 : Fe : 4.094002
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.0346580000000003
10 : O : 0.03198100000000004
11 : O : 0.036358000000000334
12 : O : -0.0992569999999997
13 : O : 0.062249999999999694
14 : O : 0.05281899999999995
15 : O : -0.020477999999999774
16 : Fe : 4.1464550000000004
17 : Zn : 0.02226999999999979
18 : Fe : -4.075905
19 : Fe : 4.088127
20 : H : 0.0
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : O : -0.034327999999999914
25 : O : 0.03223400000000032
26 : O : 0.03733500000000012
27 : O : 0.12824999999999998
28 : O : -0.03852299999999964
29 : O : 0.06361799999999995
30 : O : 0.04443200000000003
31 : O : -0.028151999999999955
32 : Fe : 2.4940250000000006
33 : Fe : -4.129995999999999
34 : Fe : -4.076536
35 : Fe : 4.106703
36 : H : 0.0
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : O : -0.014431000000000083
41 : O : 0.00929000000000002
42 : O : 0.03600400000000015
43 : O : -0.05423499999999981
44 : O : -0.06298799999999982
45 : O : 0.020303999999999878
46 : O : -0.01708299999999996
47 : O : 0.03190299999999979
48 : Fe : 4.206767
49 : Fe : -4.1263000000000005
50 : Fe : -4.077641
51 : Fe : 4.1308609999999994
52 : H : 0.0
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : O : -0.028573999999999877
57 : O : 0.012039999999999829
58 : O : 0.03722899999999996
59 : O : -0.03663700000000025
60 : O : -0.04137999999999975
61 : O : 0.023759000000000086
62 : O : -0.014765999999999835
63 : O : 0.03649199999999997
-1035.25663336 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-24 08:29:07 H48ACvFe149NoO93To3XYZZn6
164 NULL Al2Fe10O18 pbe theory{pspw} {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[ { "atoms": [ 1, 5, 7, 9, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 4, 6, 8, 10, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = Fe   wannier_magnetization = -5  
6 : type = Fe   wannier_magnetization = 5  
7 : type = Fe   wannier_magnetization = -5  
8 : type = Fe   wannier_magnetization = 5  
9 : type = Fe   wannier_magnetization = -5  
10 : type = Fe   wannier_magnetization = 5  
11 : type = Fe   wannier_magnetization = -5  
12 : type = Fe   wannier_magnetization = 5  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
22 : type = O   wannier_magnetization = 0  
23 : type = O   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
10 : type = Fe   wannier_magnetization = 5  
12 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
6 : type = Fe   wannier_magnetization = 5  
8 : type = Fe   wannier_magnetization = 5  
20 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
23 : type = O   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
22 : type = O   wannier_magnetization = 0  
11 : type = Fe   wannier_magnetization = -5  
9 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
7 : type = Fe   wannier_magnetization = -5  
5 : type = Fe   wannier_magnetization = -5  
1 : Fe : -4.010686
2 : Al : 0.0
3 : Al : 0.0
4 : Fe : 4.010686
5 : Fe : -4.022995
6 : Fe : 4.063801
7 : Fe : -4.063801
8 : Fe : 4.023198
9 : Fe : -4.262316
10 : Fe : 4.136752
11 : Fe : -4.136752
12 : Fe : 4.262316
13 : O : -0.04713499999999993
14 : O : -0.05421499999999968
15 : O : -0.05634899999999998
16 : O : 0.05401199999999973
17 : O : 0.04713600000000007
18 : O : 0.05634899999999998
19 : O : 0.12539999999999996
20 : O : 0.1226910000000001
21 : O : 0.12470999999999988
22 : O : -0.1226919999999998
23 : O : -0.12540099999999965
24 : O : -0.12470900000000018
25 : O : 0.004979999999999762
26 : O : 0.0015689999999999316
27 : O : 0.003321999999999825
28 : O : -0.001567000000000096
29 : O : -0.004979000000000067
30 : O : -0.003321999999999825
-572.5203425 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-23 13:29:05 AAl6CvFe83NoO54To3XYZ
163 NULL Fe10O17Zn2 pbe theory{pspw} {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[ { "atoms": [ 3, 5, 7, 9, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2, 4, 6, 8, 10, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Zn   wannier_magnetization = 0  
2 : type = Zn   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = Fe   wannier_magnetization = -5  
6 : type = Fe   wannier_magnetization = 5  
7 : type = Fe   wannier_magnetization = -5  
8 : type = Fe   wannier_magnetization = 5  
9 : type = Fe   wannier_magnetization = -5  
10 : type = Fe   wannier_magnetization = 5  
11 : type = Fe   wannier_magnetization = -5  
12 : type = Fe   wannier_magnetization = 5  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
22 : type = O   wannier_magnetization = 0  
23 : type = O   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
1 : type = Zn   wannier_magnetization = 0  
2 : type = Zn   wannier_magnetization = 0  
12 : type = Fe   wannier_magnetization = 5  
10 : type = Fe   wannier_magnetization = 5  
6 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
8 : type = Fe   wannier_magnetization = 5  
29 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
23 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
22 : type = O   wannier_magnetization = 0  
7 : type = Fe   wannier_magnetization = -5  
9 : type = Fe   wannier_magnetization = -5  
5 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
11 : type = Fe   wannier_magnetization = -5  
1 : Zn : 0.023579999999999934
2 : Zn : -0.02194699999999994
3 : Fe : -3.9631
4 : Fe : 3.9656119999999997
5 : Fe : -4.028378
6 : Fe : 4.039155
7 : Fe : -3.993273
8 : Fe : 3.960172
9 : Fe : -4.04342
10 : Fe : 4.026355000000001
11 : Fe : -3.962894
12 : Fe : 3.9983070000000005
13 : O : -0.04902799999999985
14 : O : 0.048897999999999886
15 : O : 0.002126999999999768
16 : O : -0.013100000000000112
17 : O : 0.010207999999999995
18 : O : 0.02968599999999988
19 : O : -0.03784399999999977
20 : O : 0.0027620000000001532
21 : O : -0.10506700000000002
22 : O : -0.13478199999999996
23 : O : -0.04394600000000004
24 : O : -0.02575900000000031
25 : O : -0.004349999999999632
26 : O : 0.037800999999999974
27 : O : 0.10369500000000009
28 : O : 0.045009999999999994
29 : O : 0.13350799999999996
-689.85580073 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-23 05:29:05 ACvFe30NoO51ToXYZZn110
162 NULL Al1Fe11O18 pbe theory{pspw} {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[ { "atoms": [ 1, 3, 5, 7, 9, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 4, 6, 8, 10, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = Fe   wannier_magnetization = -5  
6 : type = Fe   wannier_magnetization = 5  
7 : type = Fe   wannier_magnetization = 5  
8 : type = Fe   wannier_magnetization = 5  
9 : type = Fe   wannier_magnetization = -5  
10 : type = Fe   wannier_magnetization = 5  
11 : type = Fe   wannier_magnetization = -5  
12 : type = Fe   wannier_magnetization = 5  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
22 : type = O   wannier_magnetization = 0  
23 : type = O   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
7 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
10 : type = Fe   wannier_magnetization = 5  
6 : type = Fe   wannier_magnetization = 5  
8 : type = Fe   wannier_magnetization = 5  
12 : type = Fe   wannier_magnetization = 5  
26 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
23 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
22 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
11 : type = Fe   wannier_magnetization = -5  
1 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
9 : type = Fe   wannier_magnetization = -5  
5 : type = Fe   wannier_magnetization = -5  
1 : Fe : -4.027669
2 : Al : 0.0
3 : Fe : -4.044547000000001
4 : Fe : 4.223685
5 : Fe : -3.9139229999999996
6 : Fe : 4.030673
7 : Fe : 4.425284
8 : Fe : 4.006057
9 : Fe : -4.19604
10 : Fe : 4.06615
11 : Fe : -4.108312
12 : Fe : 4.0393740000000005
13 : O : -0.045700000000000074
14 : O : -0.056474000000000135
15 : O : -0.05579400000000012
16 : O : 0.020588999999999746
17 : O : 0.012359000000000009
18 : O : 0.01120600000000005
19 : O : 0.0017459999999998033
20 : O : 5.8000000000113516e-05
21 : O : 0.0009250000000000647
22 : O : 0.01719700000000035
23 : O : 0.013587000000000238
24 : O : 0.01578799999999969
25 : O : 0.1882839999999999
26 : O : 0.1918519999999999
27 : O : 0.19099200000000005
28 : O : -0.001790999999999876
29 : O : -0.0033810000000000784
30 : O : -0.0021420000000000883
-598.29719946 0 6
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-23 04:29:05 AAl3CvFe137NoO54ToXYZ
161 NULL Fe10O18Si1Zn1 pbe theory{pspw} {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[ { "atoms": [ 1, 3, 5, 9, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 6, 7, 8, 10, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 4  
2 : type = Fe   wannier_magnetization = 3  
3 : type = Fe   wannier_magnetization = -2  
5 : type = Fe   wannier_magnetization = -5  
6 : type = Fe   wannier_magnetization = 5  
7 : type = Zn   wannier_magnetization = 0  
8 : type = Fe   wannier_magnetization = -5  
9 : type = Fe   wannier_magnetization = 4  
10 : type = Fe   wannier_magnetization = -5  
11 : type = Fe   wannier_magnetization = 4  
12 : type = Fe   wannier_magnetization = -4  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 1  
16 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 1  
18 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
22 : type = O   wannier_magnetization = 0  
23 : type = O   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = -1  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 1  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = -1  
7 : type = Zn   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
1 : type = Fe   wannier_magnetization = 5  
11 : type = Fe   wannier_magnetization = 4  
6 : type = Fe   wannier_magnetization = 5  
9 : type = Fe   wannier_magnetization = 4  
20 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
2 : type = Fe   wannier_magnetization = 2  
22 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
23 : type = O   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = -3  
5 : type = Fe   wannier_magnetization = -3  
12 : type = Fe   wannier_magnetization = -4  
8 : type = Fe   wannier_magnetization = -5  
10 : type = Fe   wannier_magnetization = -5  
1 : Fe : 3.5207800000000002
2 : Fe : 2.983473
3 : Fe : -3.2915799999999997
4 : Si : -0.08364999999999995
5 : Fe : -2.643362
6 : Fe : 3.8034460000000005
7 : Zn : 0.030848999999999904
8 : Fe : -3.970334
9 : Fe : 3.3775699999999995
10 : Fe : -3.5264849999999996
11 : Fe : 3.1079009999999996
12 : Fe : -3.588119
13 : O : 0.03802599999999989
14 : O : 0.005044999999999966
15 : O : 0.054622999999999866
16 : O : 0.017511999999999972
17 : O : 0.04662999999999995
18 : O : 0.027106999999999992
19 : O : 0.03457100000000013
20 : O : 0.060749000000000386
21 : O : 0.042301000000000144
22 : O : -0.0606049999999998
23 : O : -0.08998099999999987
24 : O : -0.012004999999999821
25 : O : -0.021822999999999926
26 : O : 0.0793750000000002
27 : O : 0.03891599999999995
28 : O : 0.03654899999999994
29 : O : -0.029741000000000017
30 : O : 0.012258000000000102
-640.16029425 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-22 22:31:37 ACvFe137NoO54Si3To3XYZZn3
160 1008191 Fe4Na4O8 pbe theory{pspw} {"a": 5.672248263, "b": 7.135951845, "c": 5.376967497, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[5.672248263, 0.0, 0.0], [0.0, 7.135951845, 0.0], [0.0, 0.0, 5.376967497]]}
[ { "atoms": [ 2, 3 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
1 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
1 : Fe : 3.9922389999999996
2 : Fe : -3.992236
3 : Fe : -3.9922359999999997
4 : Fe : 3.992237
5 : Na : 0.0
6 : Na : 0.0
7 : Na : 0.0
8 : Na : 0.0
9 : O : -0.011903999999999915
10 : O : 0.01190499999999961
11 : O : 0.011906000000000194
12 : O : -0.011903999999999915
13 : O : -0.013773000000000035
14 : O : 0.013771999999999895
15 : O : 0.013774000000000175
16 : O : -0.013776999999999706
-254.82169412 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-22 21:29:04 ACvFe90Na12NoO24ToXYZ
159 NULL Fe32H32O64 pbe theory{pspw} {"a": 19.826674659, "b": 6.025738499, "c": 9.160053869999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[19.826674659, 0.0, 0.0], [0.0, 6.025738499, 0.0], [0.0, 0.0, 9.160053869999999]]}
[ { "atoms": [ 2, 18, 34, 50, 66, 82, 98, 114, 3, 19, 35, 51, 67, 83, 99, 115 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 17, 33, 49, 65, 81, 97, 113, 4, 20, 36, 52, 68, 84, 100, 116 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 5  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = H   wannier_magnetization = 0  
6 : type = H   wannier_magnetization = 0  
7 : type = H   wannier_magnetization = 0  
8 : type = H   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
17 : type = Fe   wannier_magnetization = 5  
18 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
20 : type = Fe   wannier_magnetization = 5  
21 : type = H   wannier_magnetization = 0  
22 : type = H   wannier_magnetization = 0  
23 : type = H   wannier_magnetization = 0  
24 : type = H   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
31 : type = O   wannier_magnetization = 0  
32 : type = O   wannier_magnetization = 0  
33 : type = Fe   wannier_magnetization = 5  
34 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = -5  
36 : type = Fe   wannier_magnetization = 5  
37 : type = H   wannier_magnetization = 0  
38 : type = H   wannier_magnetization = 0  
39 : type = H   wannier_magnetization = 0  
40 : type = H   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
45 : type = O   wannier_magnetization = 0  
46 : type = O   wannier_magnetization = 0  
47 : type = O   wannier_magnetization = 0  
48 : type = O   wannier_magnetization = 0  
49 : type = Fe   wannier_magnetization = 5  
50 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
52 : type = Fe   wannier_magnetization = 5  
53 : type = H   wannier_magnetization = 0  
54 : type = H   wannier_magnetization = 0  
55 : type = H   wannier_magnetization = 0  
56 : type = H   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
61 : type = O   wannier_magnetization = 0  
62 : type = O   wannier_magnetization = 0  
63 : type = O   wannier_magnetization = 0  
64 : type = O   wannier_magnetization = 0  
65 : type = Fe   wannier_magnetization = 5  
66 : type = Fe   wannier_magnetization = -5  
67 : type = Fe   wannier_magnetization = -5  
68 : type = Fe   wannier_magnetization = 5  
69 : type = H   wannier_magnetization = 0  
70 : type = H   wannier_magnetization = 0  
71 : type = H   wannier_magnetization = 0  
72 : type = H   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
77 : type = O   wannier_magnetization = 0  
78 : type = O   wannier_magnetization = 0  
79 : type = O   wannier_magnetization = 0  
80 : type = O   wannier_magnetization = 0  
81 : type = Fe   wannier_magnetization = 5  
82 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
84 : type = Fe   wannier_magnetization = 5  
85 : type = H   wannier_magnetization = 0  
86 : type = H   wannier_magnetization = 0  
87 : type = H   wannier_magnetization = 0  
88 : type = H   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 0  
94 : type = O   wannier_magnetization = 0  
95 : type = O   wannier_magnetization = 0  
96 : type = O   wannier_magnetization = 0  
97 : type = Fe   wannier_magnetization = 5  
98 : type = Fe   wannier_magnetization = -5  
99 : type = Fe   wannier_magnetization = -5  
100 : type = Fe   wannier_magnetization = 5  
101 : type = H   wannier_magnetization = 0  
102 : type = H   wannier_magnetization = 0  
103 : type = H   wannier_magnetization = 0  
104 : type = H   wannier_magnetization = 0  
105 : type = O   wannier_magnetization = 0  
106 : type = O   wannier_magnetization = 0  
107 : type = O   wannier_magnetization = 0  
108 : type = O   wannier_magnetization = 0  
109 : type = O   wannier_magnetization = 0  
110 : type = O   wannier_magnetization = 0  
111 : type = O   wannier_magnetization = 0  
112 : type = O   wannier_magnetization = 0  
113 : type = Fe   wannier_magnetization = 5  
114 : type = Fe   wannier_magnetization = -5  
115 : type = Fe   wannier_magnetization = -5  
116 : type = Fe   wannier_magnetization = 5  
117 : type = H   wannier_magnetization = 0  
118 : type = H   wannier_magnetization = 0  
119 : type = H   wannier_magnetization = 0  
120 : type = H   wannier_magnetization = 0  
121 : type = O   wannier_magnetization = 0  
122 : type = O   wannier_magnetization = 0  
123 : type = O   wannier_magnetization = 0  
124 : type = O   wannier_magnetization = 0  
125 : type = O   wannier_magnetization = 0  
126 : type = O   wannier_magnetization = 0  
127 : type = O   wannier_magnetization = 0  
128 : type = O   wannier_magnetization = 0  
68 : type = Fe   wannier_magnetization = 5  
84 : type = Fe   wannier_magnetization = 5  
97 : type = Fe   wannier_magnetization = 5  
113 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 5  
17 : type = Fe   wannier_magnetization = 5  
36 : type = Fe   wannier_magnetization = 5  
52 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
20 : type = Fe   wannier_magnetization = 5  
33 : type = Fe   wannier_magnetization = 5  
49 : type = Fe   wannier_magnetization = 5  
65 : type = Fe   wannier_magnetization = 5  
81 : type = Fe   wannier_magnetization = 5  
100 : type = Fe   wannier_magnetization = 5  
116 : type = Fe   wannier_magnetization = 5  
46 : type = O   wannier_magnetization = -1  
126 : type = O   wannier_magnetization = -1  
62 : type = O   wannier_magnetization = -1  
110 : type = O   wannier_magnetization = -1  
111 : type = O   wannier_magnetization = -1  
63 : type = O   wannier_magnetization = -1  
127 : type = O   wannier_magnetization = -1  
47 : type = O   wannier_magnetization = -1  
14 : type = O   wannier_magnetization = -1  
94 : type = O   wannier_magnetization = -1  
30 : type = O   wannier_magnetization = -1  
78 : type = O   wannier_magnetization = -1  
79 : type = O   wannier_magnetization = -1  
31 : type = O   wannier_magnetization = -1  
95 : type = O   wannier_magnetization = -1  
15 : type = O   wannier_magnetization = -1  
106 : type = O   wannier_magnetization = 0  
90 : type = O   wannier_magnetization = 0  
122 : type = O   wannier_magnetization = 0  
74 : type = O   wannier_magnetization = 0  
107 : type = O   wannier_magnetization = 0  
91 : type = O   wannier_magnetization = 0  
123 : type = O   wannier_magnetization = 0  
75 : type = O   wannier_magnetization = 0  
42 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
58 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
43 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
59 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
93 : type = O   wannier_magnetization = 1  
77 : type = O   wannier_magnetization = 1  
29 : type = O   wannier_magnetization = 1  
13 : type = O   wannier_magnetization = 1  
16 : type = O   wannier_magnetization = 1  
32 : type = O   wannier_magnetization = 1  
80 : type = O   wannier_magnetization = 1  
96 : type = O   wannier_magnetization = 1  
125 : type = O   wannier_magnetization = 1  
109 : type = O   wannier_magnetization = 1  
61 : type = O   wannier_magnetization = 1  
45 : type = O   wannier_magnetization = 1  
48 : type = O   wannier_magnetization = 1  
64 : type = O   wannier_magnetization = 1  
112 : type = O   wannier_magnetization = 1  
128 : type = O   wannier_magnetization = 1  
12 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
76 : type = O   wannier_magnetization = 0  
73 : type = O   wannier_magnetization = 0  
92 : type = O   wannier_magnetization = 0  
89 : type = O   wannier_magnetization = 0  
44 : type = O   wannier_magnetization = 0  
124 : type = O   wannier_magnetization = 0  
41 : type = O   wannier_magnetization = 0  
121 : type = O   wannier_magnetization = 0  
60 : type = O   wannier_magnetization = 0  
108 : type = O   wannier_magnetization = 0  
57 : type = O   wannier_magnetization = 0  
105 : type = O   wannier_magnetization = 0  
103 : type = H   wannier_magnetization = 1  
119 : type = H   wannier_magnetization = 1  
6 : type = H   wannier_magnetization = 1  
22 : type = H   wannier_magnetization = 1  
39 : type = H   wannier_magnetization = 1  
55 : type = H   wannier_magnetization = 1  
70 : type = H   wannier_magnetization = 1  
86 : type = H   wannier_magnetization = 1  
102 : type = H   wannier_magnetization = 1  
118 : type = H   wannier_magnetization = 1  
7 : type = H   wannier_magnetization = 1  
23 : type = H   wannier_magnetization = 1  
38 : type = H   wannier_magnetization = 1  
54 : type = H   wannier_magnetization = 1  
71 : type = H   wannier_magnetization = 1  
87 : type = H   wannier_magnetization = 1  
34 : type = Fe   wannier_magnetization = -5  
50 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
19 : type = Fe   wannier_magnetization = -5  
99 : type = Fe   wannier_magnetization = -5  
115 : type = Fe   wannier_magnetization = -5  
66 : type = Fe   wannier_magnetization = -5  
82 : type = Fe   wannier_magnetization = -5  
98 : type = Fe   wannier_magnetization = -5  
114 : type = Fe   wannier_magnetization = -5  
67 : type = Fe   wannier_magnetization = -5  
83 : type = Fe   wannier_magnetization = -5  
35 : type = Fe   wannier_magnetization = -5  
51 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
18 : type = Fe   wannier_magnetization = -5  
5 : type = H   wannier_magnetization = -1  
21 : type = H   wannier_magnetization = -1  
104 : type = H   wannier_magnetization = -1  
120 : type = H   wannier_magnetization = -1  
69 : type = H   wannier_magnetization = -1  
85 : type = H   wannier_magnetization = -1  
40 : type = H   wannier_magnetization = -1  
56 : type = H   wannier_magnetization = -1  
8 : type = H   wannier_magnetization = -1  
24 : type = H   wannier_magnetization = -1  
101 : type = H   wannier_magnetization = -1  
117 : type = H   wannier_magnetization = -1  
72 : type = H   wannier_magnetization = -1  
88 : type = H   wannier_magnetization = -1  
37 : type = H   wannier_magnetization = -1  
53 : type = H   wannier_magnetization = -1  
1 : Fe : 4.0914
2 : Fe : -4.0914
3 : Fe : -4.0914
4 : Fe : 4.0914
5 : H : 0.0
6 : H : 0.0
7 : H : 0.0
8 : H : 0.0
9 : O : -0.026484999999999648
10 : O : 0.026485000000000092
11 : O : 0.026485000000000092
12 : O : -0.026484999999999648
13 : O : -0.03616299999999972
14 : O : 0.03616399999999986
15 : O : 0.03616399999999986
16 : O : -0.03616299999999972
17 : Fe : 4.0914
18 : Fe : -4.0914
19 : Fe : -4.0914
20 : Fe : 4.0914
21 : H : 0.0
22 : H : 0.0
23 : H : 0.0
24 : H : 0.0
25 : O : -0.026484999999999648
26 : O : 0.026485000000000092
27 : O : 0.026485000000000092
28 : O : -0.026484999999999648
29 : O : -0.03616299999999972
30 : O : 0.03616399999999986
31 : O : 0.03616399999999986
32 : O : -0.03616299999999972
33 : Fe : 4.0914
34 : Fe : -4.0914
35 : Fe : -4.0914
36 : Fe : 4.091401
37 : H : 0.0
38 : H : 0.0
39 : H : 0.0
40 : H : 0.0
41 : O : -0.026485000000000092
42 : O : 0.026484999999999648
43 : O : 0.026484999999999648
44 : O : -0.026485000000000092
45 : O : -0.03616399999999986
46 : O : 0.03616299999999972
47 : O : 0.03616299999999972
48 : O : -0.03616399999999986
49 : Fe : 4.0914
50 : Fe : -4.0914
51 : Fe : -4.0914
52 : Fe : 4.091401
53 : H : 0.0
54 : H : 0.0
55 : H : 0.0
56 : H : 0.0
57 : O : -0.026485000000000092
58 : O : 0.026484999999999648
59 : O : 0.026484999999999648
60 : O : -0.026485000000000092
61 : O : -0.03616399999999986
62 : O : 0.03616299999999972
63 : O : 0.03616299999999972
64 : O : -0.03616399999999986
65 : Fe : 4.0914
66 : Fe : -4.091401
67 : Fe : -4.0914
68 : Fe : 4.0914
69 : H : 0.0
70 : H : 0.0
71 : H : 0.0
72 : H : 0.0
73 : O : -0.026484999999999648
74 : O : 0.026485000000000092
75 : O : 0.026485000000000092
76 : O : -0.026484999999999648
77 : O : -0.03616299999999972
78 : O : 0.03616399999999986
79 : O : 0.03616399999999986
80 : O : -0.03616299999999972
81 : Fe : 4.0914
82 : Fe : -4.091401
83 : Fe : -4.0914
84 : Fe : 4.0914
85 : H : 0.0
86 : H : 0.0
87 : H : 0.0
88 : H : 0.0
89 : O : -0.026484999999999648
90 : O : 0.026485000000000092
91 : O : 0.026485000000000092
92 : O : -0.026484999999999648
93 : O : -0.03616299999999972
94 : O : 0.03616399999999986
95 : O : 0.03616399999999986
96 : O : -0.03616299999999972
97 : Fe : 4.0914
98 : Fe : -4.0914
99 : Fe : -4.0914
100 : Fe : 4.0914
101 : H : 0.0
102 : H : 0.0
103 : H : 0.0
104 : H : 0.0
105 : O : -0.026485000000000092
106 : O : 0.026484999999999648
107 : O : 0.026484999999999648
108 : O : -0.026485000000000092
109 : O : -0.03616399999999986
110 : O : 0.03616299999999972
111 : O : 0.03616299999999972
112 : O : -0.03616399999999986
113 : Fe : 4.0914
114 : Fe : -4.0914
115 : Fe : -4.0914
116 : Fe : 4.0914
117 : H : 0.0
118 : H : 0.0
119 : H : 0.0
120 : H : 0.0
121 : O : -0.026485000000000092
122 : O : 0.026484999999999648
123 : O : 0.026484999999999648
124 : O : -0.026485000000000092
125 : O : -0.03616399999999986
126 : O : 0.03616299999999972
127 : O : 0.03616299999999972
128 : O : -0.03616399999999986
-1939.04242758 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-21 11:33:24 H96ACvFe138NoO192XYZ
158 NULL Cr6O11 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 15, 16 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 5, 9 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = -3  
2 : type = Cr   wannier_magnetization = 3  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = Cr   wannier_magnetization = 1  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = Cr   wannier_magnetization = 3  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = Cr   wannier_magnetization = -1  
16 : type = Cr   wannier_magnetization = -3  
17 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
9 : type = Cr   wannier_magnetization = 3  
3 : type = O   wannier_magnetization = 0  
2 : type = Cr   wannier_magnetization = 3  
17 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
5 : type = Cr   wannier_magnetization = 1  
1 : type = Cr   wannier_magnetization = -3  
16 : type = Cr   wannier_magnetization = -3  
15 : type = Cr   wannier_magnetization = -1  
1 : Cr : -3.294979
2 : Cr : 3.436944
3 : O : -0.06743699999999997
4 : O : -0.2382749999999998
5 : Cr : 1.550012
6 : O : 0.05173200000000033
7 : O : -0.24911299999999992
8 : O : 0.10323299999999991
9 : Cr : 3.167158
10 : O : 0.21257300000000035
11 : O : 0.5303230000000001
12 : O : -0.40454500000000015
13 : O : -0.02661900000000017
14 : O : -0.10119200000000017
15 : Cr : -1.378808
16 : Cr : -3.535494
17 : O : 0.2444930000000003
-248.93240886 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-21 11:33:10 ACr125CvNoO33To3XYZ
157 NULL Cr6O9 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 5, 10 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 6, 12, 14 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = -3  
2 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = Cr   wannier_magnetization = -3  
6 : type = Cr   wannier_magnetization = 3  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = Cr   wannier_magnetization = -3  
11 : type = O   wannier_magnetization = 0  
12 : type = Cr   wannier_magnetization = 3  
13 : type = O   wannier_magnetization = 0  
14 : type = Cr   wannier_magnetization = 3  
15 : type = O   wannier_magnetization = 0  
12 : type = Cr   wannier_magnetization = 3  
9 : type = O   wannier_magnetization = 0  
14 : type = Cr   wannier_magnetization = 3  
11 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
2 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
6 : type = Cr   wannier_magnetization = 3  
8 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
5 : type = Cr   wannier_magnetization = -3  
1 : type = Cr   wannier_magnetization = -3  
10 : type = Cr   wannier_magnetization = -3  
1 : Cr : -3.256028
2 : O : 0.125969
3 : O : 0.3471630000000001
4 : O : -0.19768000000000008
5 : Cr : -3.257941
6 : Cr : 3.210634
7 : O : -0.055235000000000145
8 : O : -0.053533000000000275
9 : O : -0.07733699999999999
10 : Cr : -3.397849
11 : O : -0.009992000000000001
12 : Cr : 3.302274
13 : O : -0.17003199999999996
14 : Cr : 3.511295
15 : O : -0.021704999999999863
-216.99244233 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-21 10:33:14 ACr125CvNoO27To3XYZ
156 NULL Cr6O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 10, 13, 16 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 4, 6 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = O   wannier_magnetization = 0  
2 : type = Cr   wannier_magnetization = 1  
3 : type = O   wannier_magnetization = 0  
4 : type = Cr   wannier_magnetization = 3  
5 : type = O   wannier_magnetization = 0  
6 : type = Cr   wannier_magnetization = 4  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = Cr   wannier_magnetization = -2  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = Cr   wannier_magnetization = -3  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = Cr   wannier_magnetization = -3  
9 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
4 : type = Cr   wannier_magnetization = 3  
6 : type = Cr   wannier_magnetization = 4  
12 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
1 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
2 : type = Cr   wannier_magnetization = 1  
16 : type = Cr   wannier_magnetization = -3  
13 : type = Cr   wannier_magnetization = -3  
10 : type = Cr   wannier_magnetization = -2  
1 : O : 0.013484999999999747
2 : Cr : 1.5547520000000001
3 : O : -0.2818510000000001
4 : Cr : 3.158312
5 : O : -0.25758400000000004
6 : Cr : 4.028219
7 : O : -0.06208299999999989
8 : O : 0.12781399999999987
9 : O : 0.15532000000000012
10 : Cr : -2.424651
11 : O : 0.15949000000000035
12 : O : 0.14632400000000034
13 : Cr : -3.392752
14 : O : 0.21848499999999982
15 : O : 0.12802999999999987
16 : Cr : -3.271303
-232.95145531 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-21 09:33:22 ACr18CvNoO137To3XYZ
155 NULL Cr6O7 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 7, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3, 9, 13 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = 5  
2 : type = O   wannier_magnetization = 0  
3 : type = Cr   wannier_magnetization = 3  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = Cr   wannier_magnetization = -4  
8 : type = O   wannier_magnetization = 0  
9 : type = Cr   wannier_magnetization = 3  
10 : type = O   wannier_magnetization = 0  
11 : type = Cr   wannier_magnetization = -4  
12 : type = O   wannier_magnetization = 0  
13 : type = Cr   wannier_magnetization = 3  
9 : type = Cr   wannier_magnetization = 3  
13 : type = Cr   wannier_magnetization = 3  
10 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
3 : type = Cr   wannier_magnetization = 3  
6 : type = O   wannier_magnetization = 0  
2 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
1 : type = Cr   wannier_magnetization = 5  
7 : type = Cr   wannier_magnetization = -4  
11 : type = Cr   wannier_magnetization = -4  
1 : Cr : 4.534357
2 : O : -0.09418399999999982
3 : Cr : 3.3893750000000002
4 : O : -0.24590699999999988
5 : O : -0.3501580000000004
6 : O : -0.13717800000000002
7 : Cr : -4.132539
8 : O : 0.10999299999999979
9 : Cr : 3.6793970000000003
10 : O : -0.1739550000000003
11 : Cr : -4.1160950000000005
12 : O : -0.13900599999999974
13 : Cr : 3.6758800000000003
-185.04837714 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-21 06:33:03 ACr125CvNoO21To3XYZ
154 NULL Cr6O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 5, 8 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 10, 11, 13 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = O   wannier_magnetization = 1  
2 : type = Cr   wannier_magnetization = -4  
3 : type = O   wannier_magnetization = 1  
4 : type = O   wannier_magnetization = 0  
5 : type = Cr   wannier_magnetization = -4  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = Cr   wannier_magnetization = -4  
9 : type = O   wannier_magnetization = 0  
10 : type = Cr   wannier_magnetization = 4  
11 : type = Cr   wannier_magnetization = 4  
12 : type = O   wannier_magnetization = 0  
13 : type = Cr   wannier_magnetization = 2  
14 : type = O   wannier_magnetization = 0  
13 : type = Cr   wannier_magnetization = 2  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
1 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
10 : type = Cr   wannier_magnetization = 4  
12 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
11 : type = Cr   wannier_magnetization = 4  
2 : type = Cr   wannier_magnetization = -3  
5 : type = Cr   wannier_magnetization = -3  
8 : type = Cr   wannier_magnetization = -4  
1 : O : 0.18402300000000027
2 : Cr : -3.645457
3 : O : 0.203395
4 : O : 0.19554599999999978
5 : Cr : -3.785122
6 : O : -0.18181100000000017
7 : O : 0.175605
8 : Cr : -3.7927020000000002
9 : O : -0.20181000000000004
10 : Cr : 3.806014
11 : Cr : 3.7782600000000004
12 : O : -0.18745400000000023
13 : Cr : 3.644989
14 : O : -0.19347000000000003
-201.07597251 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-20 23:54:57 ACr18CvNoO131To3XYZ
153 NULL Cr6O5 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 6, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 3, 4, 10 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = -5  
2 : type = O   wannier_magnetization = 0  
3 : type = Cr   wannier_magnetization = 5  
4 : type = Cr   wannier_magnetization = 4  
5 : type = O   wannier_magnetization = 0  
6 : type = Cr   wannier_magnetization = -4  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = Cr   wannier_magnetization = 4  
11 : type = Cr   wannier_magnetization = -4  
8 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
4 : type = Cr   wannier_magnetization = 4  
10 : type = Cr   wannier_magnetization = 4  
2 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
3 : type = Cr   wannier_magnetization = 5  
1 : type = Cr   wannier_magnetization = -5  
11 : type = Cr   wannier_magnetization = -4  
6 : type = Cr   wannier_magnetization = -4  
1 : Cr : -4.683321
2 : O : -0.09921099999999994
3 : Cr : 4.808660000000001
4 : Cr : 4.0424
5 : O : -0.21366099999999966
6 : Cr : -4.483485
7 : O : -0.14376599999999984
8 : O : 0.23704400000000003
9 : O : 0.21477499999999994
10 : Cr : 4.509429
11 : Cr : -4.188862
-153.06688847 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-20 23:45:46 ACr125CvNoO15To3XYZ
152 NULL Cr6O6 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 3, 4, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 6, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = O   wannier_magnetization = 0  
2 : type = Cr   wannier_magnetization = 4  
3 : type = Cr   wannier_magnetization = -4  
4 : type = Cr   wannier_magnetization = -4  
5 : type = O   wannier_magnetization = 0  
6 : type = Cr   wannier_magnetization = 4  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = Cr   wannier_magnetization = -4  
12 : type = Cr   wannier_magnetization = 4  
9 : type = O   wannier_magnetization = 0  
1 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
2 : type = Cr   wannier_magnetization = 4  
10 : type = O   wannier_magnetization = 0  
12 : type = Cr   wannier_magnetization = 4  
6 : type = Cr   wannier_magnetization = 4  
7 : type = O   wannier_magnetization = 0  
4 : type = Cr   wannier_magnetization = -4  
11 : type = Cr   wannier_magnetization = -4  
3 : type = Cr   wannier_magnetization = -4  
1 : O : 0.20622300000000005
2 : Cr : 4.347938
3 : Cr : -4.1182360000000005
4 : Cr : -4.021087
5 : O : 0.217746
6 : Cr : 4.125924
7 : O : 0.06199699999999986
8 : O : -0.09893099999999988
9 : O : -0.2228279999999998
10 : O : -0.2054640000000001
11 : Cr : -4.325330999999999
12 : Cr : 4.032042000000001
-169.06626531 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-20 23:33:13 ACr18CvNoO125To3XYZ
151 NULL Al2Fe10O18 pbe theory{pspw} {"a": 5.03776504, "b": 5.03776504, "c": 13.771831425, "alpha": 90.0, "beta": 90.0, "gamma": 120.0, "lattice_vectors": [[4.363064365, -2.51888252, 0.0], [0.0, 5.03776504, 0.0], [0.0, 0.0, 13.771831425]]}
[ { "atoms": [ 3, 5, 7, 9, 11 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 4, 6, 8, 10, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
3 : type = Fe   wannier_magnetization = -5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = Fe   wannier_magnetization = -5  
6 : type = Fe   wannier_magnetization = 5  
7 : type = Fe   wannier_magnetization = -5  
8 : type = Fe   wannier_magnetization = 5  
9 : type = Fe   wannier_magnetization = -5  
10 : type = Fe   wannier_magnetization = 5  
11 : type = Fe   wannier_magnetization = -5  
12 : type = Fe   wannier_magnetization = 5  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
22 : type = O   wannier_magnetization = 0  
23 : type = O   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
30 : type = O   wannier_magnetization = 0  
6 : type = Fe   wannier_magnetization = 5  
12 : type = Fe   wannier_magnetization = 5  
10 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
8 : type = Fe   wannier_magnetization = 5  
30 : type = O   wannier_magnetization = 0  
29 : type = O   wannier_magnetization = 0  
28 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
18 : type = O   wannier_magnetization = 0  
25 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
27 : type = O   wannier_magnetization = 0  
19 : type = O   wannier_magnetization = 0  
26 : type = O   wannier_magnetization = 0  
20 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
21 : type = O   wannier_magnetization = 0  
24 : type = O   wannier_magnetization = 0  
22 : type = O   wannier_magnetization = 0  
23 : type = O   wannier_magnetization = 0  
9 : type = Fe   wannier_magnetization = -5  
7 : type = Fe   wannier_magnetization = -5  
5 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -5  
11 : type = Fe   wannier_magnetization = -5  
1 : Al : 0.0
2 : Al : 0.0
3 : Fe : -4.041042
4 : Fe : 4.041043999999999
5 : Fe : -4.040355
6 : Fe : 4.272686
7 : Fe : -4.091657
8 : Fe : 4.113137
9 : Fe : -4.272687
10 : Fe : 4.040355
11 : Fe : -4.113138
12 : Fe : 4.091657
13 : O : 0.00966099999999992
14 : O : -0.009660000000000224
15 : O : 0.0
16 : O : -4.399999999993298e-05
17 : O : 4.2000000000097515e-05
18 : O : 0.0
19 : O : 0.01082699999999992
20 : O : 0.004099000000000075
21 : O : 0.006664000000000225
22 : O : -0.1064560000000001
23 : O : -0.10888100000000023
24 : O : -0.10824500000000015
25 : O : -0.004097999999999935
26 : O : -0.01082699999999992
27 : O : -0.006663999999999781
28 : O : 0.10888000000000009
29 : O : 0.10645499999999997
30 : O : 0.10824500000000015
-572.51611998 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-20 14:29:05 AAl89CvFe30NoO54To3XYZ
150 NULL Fe6O11 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 3, 9, 10 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2, 11 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 2  
2 : type = Fe   wannier_magnetization = 5  
3 : type = Fe   wannier_magnetization = -3  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 1  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = Fe   wannier_magnetization = -5  
10 : type = Fe   wannier_magnetization = -5  
11 : type = Fe   wannier_magnetization = 5  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
2 : type = Fe   wannier_magnetization = 5  
11 : type = Fe   wannier_magnetization = 5  
1 : type = Fe   wannier_magnetization = 4  
12 : type = O   wannier_magnetization = -1  
8 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
17 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 1  
9 : type = Fe   wannier_magnetization = -5  
10 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = -4  
1 : Fe : 1.6518930000000003
2 : Fe : 4.042519
3 : Fe : -1.9240270000000002
4 : O : -0.12736100000000006
5 : O : -0.0410320000000004
6 : O : 0.02869900000000003
7 : O : 0.06671199999999988
8 : O : 0.03344199999999997
9 : Fe : -4.0606919999999995
10 : Fe : -3.8095749999999997
11 : Fe : 4.024698000000001
12 : O : 0.043382000000000254
13 : O : 0.06622499999999976
14 : O : -0.005698000000000203
15 : O : -0.05773699999999993
16 : O : 0.07819799999999999
17 : O : -0.009651999999999994
-343.54034963 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-20 07:33:07 ACvFe125NoO33To3XYZ
149 NULL Cr5O8 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 3, 6, 7 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = 3  
2 : type = Cr   wannier_magnetization = 2  
3 : type = Cr   wannier_magnetization = 3  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = Cr   wannier_magnetization = -3  
7 : type = Cr   wannier_magnetization = -3  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
1 : type = Cr   wannier_magnetization = 3  
9 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
3 : type = Cr   wannier_magnetization = 3  
12 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
2 : type = Cr   wannier_magnetization = 2  
5 : type = O   wannier_magnetization = 0  
6 : type = Cr   wannier_magnetization = -3  
7 : type = Cr   wannier_magnetization = -3  
1 : Cr : 3.251435
2 : Cr : 2.620526
3 : Cr : 3.40617
4 : O : -0.2782330000000002
5 : O : -0.369383
6 : Cr : -3.317678
7 : Cr : -3.4649639999999997
8 : O : -0.26996299999999973
9 : O : -0.09062600000000032
10 : O : 0.07838199999999995
11 : O : 0.29650299999999996
12 : O : -0.04361299999999968
13 : O : 0.18143699999999985
-188.7979132 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-20 05:33:05 ACr122CvNoO24To3XYZ
148 NULL Cr5O9 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 9 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 11, 12 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = -3  
2 : type = Cr   wannier_magnetization = 1  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = Cr   wannier_magnetization = -2  
10 : type = O   wannier_magnetization = 0  
11 : type = Cr   wannier_magnetization = 3  
12 : type = Cr   wannier_magnetization = 3  
13 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
11 : type = Cr   wannier_magnetization = 3  
12 : type = Cr   wannier_magnetization = 3  
8 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
13 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
2 : type = Cr   wannier_magnetization = 1  
1 : type = Cr   wannier_magnetization = -3  
9 : type = Cr   wannier_magnetization = -2  
1 : Cr : -3.243428
2 : Cr : 1.230017
3 : O : -0.2344120000000003
4 : O : 0.09041500000000013
5 : O : 0.010107999999999784
6 : O : -0.05704799999999999
7 : O : -0.08614699999999997
8 : O : 0.14534000000000002
9 : Cr : -2.2388850000000002
10 : O : 0.10472100000000006
11 : Cr : 3.517332
12 : Cr : 3.2403269999999997
13 : O : -0.39169500000000035
14 : O : -0.08665400000000023
-204.75130252 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-20 03:33:19 ACr122CvNoO27To3XYZ
147 NULL Fe6O10 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 5, 12 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 3, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Fe   wannier_magnetization = 4  
2 : type = Fe   wannier_magnetization = -5  
3 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 5  
5 : type = Fe   wannier_magnetization = -5  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
12 : type = Fe   wannier_magnetization = -3  
13 : type = O   wannier_magnetization = -1  
14 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
3 : type = Fe   wannier_magnetization = 5  
4 : type = Fe   wannier_magnetization = 4  
1 : type = Fe   wannier_magnetization = 4  
13 : type = O   wannier_magnetization = 0  
16 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
15 : type = O   wannier_magnetization = 0  
11 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
14 : type = O   wannier_magnetization = 0  
12 : type = Fe   wannier_magnetization = -3  
5 : type = Fe   wannier_magnetization = -5  
2 : type = Fe   wannier_magnetization = -5  
1 : Fe : 3.40444
2 : Fe : -3.876377
3 : Fe : 3.99481
4 : Fe : 3.1634520000000004
5 : Fe : -4.026809
6 : O : -0.11947799999999997
7 : O : 0.08004699999999998
8 : O : -0.017544000000000004
9 : O : 0.047041999999999806
10 : O : -0.02296900000000024
11 : O : -0.047493999999999925
12 : Fe : -3.0601260000000003
13 : O : 0.391664
14 : O : -0.165867
15 : O : 0.11322799999999988
16 : O : 0.1419809999999999
-327.62061207 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-20 02:33:21 ACvFe125NoO30To3XYZ
146 NULL Cr5O5 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 6, 8 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 7 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = 1  
2 : type = Cr   wannier_magnetization = 4  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = Cr   wannier_magnetization = -4  
7 : type = Cr   wannier_magnetization = 4  
8 : type = Cr   wannier_magnetization = -4  
9 : type = O   wannier_magnetization = 0  
10 : type = O   wannier_magnetization = 1  
10 : type = O   wannier_magnetization = -1  
9 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
2 : type = Cr   wannier_magnetization = 4  
3 : type = O   wannier_magnetization = 0  
7 : type = Cr   wannier_magnetization = 4  
1 : type = Cr   wannier_magnetization = 1  
6 : type = Cr   wannier_magnetization = -3  
8 : type = Cr   wannier_magnetization = -3  
1 : Cr : -0.14262900000000034
2 : Cr : 4.603949
3 : O : -0.005522000000000027
4 : O : -0.027620999999999896
5 : O : -0.03512200000000032
6 : Cr : -3.7145669999999997
7 : Cr : 4.643872
8 : Cr : -3.7035739999999997
9 : O : -0.003807000000000116
10 : O : 0.385011
-140.76968185 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-20 00:33:31 ACr122CvNoO15To3XYZ
145 NULL Cr5O6 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 4, 7, 10 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 11 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = 3  
2 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
4 : type = Cr   wannier_magnetization = 4  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = Cr   wannier_magnetization = -4  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
10 : type = Cr   wannier_magnetization = -4  
11 : type = Cr   wannier_magnetization = 3  
1 : type = Cr   wannier_magnetization = 3  
11 : type = Cr   wannier_magnetization = 3  
6 : type = O   wannier_magnetization = 0  
4 : type = Cr   wannier_magnetization = 4  
5 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
2 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
10 : type = Cr   wannier_magnetization = -4  
7 : type = Cr   wannier_magnetization = -4  
1 : Cr : 3.426526
2 : O : -0.16047600000000006
3 : O : -0.15302899999999964
4 : Cr : 4.095841
5 : O : -0.1560450000000002
6 : O : -0.15305100000000005
7 : Cr : -4.188389
8 : O : 0.0264000000000002
9 : O : 0.028869000000000256
10 : Cr : -4.188849
11 : Cr : 3.4221999999999997
-156.8608158 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-19 22:33:22 ACr122CvNoO18To3XYZ
144 NULL Cr5O4 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 8 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 5, 9 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = 4  
2 : type = Cr   wannier_magnetization = -5  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = Cr   wannier_magnetization = 4  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
8 : type = Cr   wannier_magnetization = -5  
9 : type = Cr   wannier_magnetization = 4  
6 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
5 : type = Cr   wannier_magnetization = 4  
9 : type = Cr   wannier_magnetization = 4  
4 : type = O   wannier_magnetization = 0  
1 : type = Cr   wannier_magnetization = 4  
7 : type = O   wannier_magnetization = 0  
8 : type = Cr   wannier_magnetization = -5  
2 : type = Cr   wannier_magnetization = -5  
1 : Cr : 4.5678980000000005
2 : Cr : -4.975581
3 : O : -0.10569000000000006
4 : O : -0.25485800000000003
5 : Cr : 4.081308
6 : O : -0.1260899999999996
7 : O : -0.2444799999999998
8 : Cr : -4.983164
9 : Cr : 4.040647
-124.80795277 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-19 16:33:11 ACr122CvNoO12To3XYZ
143 NULL Cr4O5 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 2, 6 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 4 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = 4  
2 : type = Cr   wannier_magnetization = -3  
3 : type = O   wannier_magnetization = 0  
4 : type = Cr   wannier_magnetization = 3  
5 : type = O   wannier_magnetization = 0  
6 : type = Cr   wannier_magnetization = -4  
7 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
4 : type = Cr   wannier_magnetization = 3  
3 : type = O   wannier_magnetization = 0  
1 : type = Cr   wannier_magnetization = 4  
7 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
2 : type = Cr   wannier_magnetization = -3  
6 : type = Cr   wannier_magnetization = -4  
1 : Cr : 4.0814129999999995
2 : Cr : -3.613213
3 : O : 0.0008369999999997546
4 : Cr : 3.600825
5 : O : -0.3804529999999997
6 : Cr : -4.069461
7 : O : 0.37549199999999994
8 : O : 0.09092400000000023
9 : O : -0.08636199999999983
-128.63806867 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-19 00:33:03 ACr119CvNoO15To3XYZ
142 NULL Cr3O6 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 7 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 2 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = 2  
2 : type = Cr   wannier_magnetization = 2  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = Cr   wannier_magnetization = -2  
8 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
9 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
1 : type = Cr   wannier_magnetization = 2  
2 : type = Cr   wannier_magnetization = 2  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = Cr   wannier_magnetization = -2  
1 : Cr : 2.581411
2 : Cr : 2.5848050000000002
3 : O : -0.4274020000000003
4 : O : 0.004585000000000061
5 : O : -0.2788170000000001
6 : O : -0.4259350000000004
7 : Cr : -2.3645869999999998
8 : O : 0.1649090000000002
9 : O : 0.16102099999999986
-132.35720652 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-18 22:33:07 ACr116CvNoO18To3XYZ
141 NULL Cr4O3 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 1, 4 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 2, 5 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = -5  
2 : type = Cr   wannier_magnetization = 5  
3 : type = O   wannier_magnetization = 0  
4 : type = Cr   wannier_magnetization = -5  
5 : type = Cr   wannier_magnetization = 4  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 1  
3 : type = O   wannier_magnetization = 0  
6 : type = O   wannier_magnetization = 0  
7 : type = O   wannier_magnetization = 0  
5 : type = Cr   wannier_magnetization = 4  
2 : type = Cr   wannier_magnetization = 5  
4 : type = Cr   wannier_magnetization = -5  
1 : type = Cr   wannier_magnetization = -4  
1 : Cr : -4.710218
2 : Cr : 4.705657
3 : O : -0.20686000000000027
4 : Cr : -4.714792999999999
5 : Cr : 4.676219
6 : O : -0.20140599999999997
7 : O : 0.4513989999999999
-96.64150272 0 1
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-18 19:33:29 ACr119CvNoO9To3XYZ
140 NULL Cr4O4 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 4, 5, 6 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 3 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
{} {} {} -112.62658983 0 7
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-18 19:29:02 ACr8O70To3
139 NULL Cr3O5 pbe theory{pspw} {"a": 30.000102484, "b": 30.000102484, "c": 30.000102484, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "lattice_vectors": [[30.000102484, 0.0, 0.0], [0.0, 30.000102484, 0.0], [0.0, 0.0, 30.000102484]]}
[ { "atoms": [ 7 ], "direction": "up", "orbital": "d", "penalty": -1.0 }, { "atoms": [ 1, 6 ], "direction": "down", "orbital": "d", "penalty": -1.0 } ]
1 : type = Cr   wannier_magnetization = 3  
2 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
5 : type = O   wannier_magnetization = 0  
6 : type = Cr   wannier_magnetization = 1  
7 : type = Cr   wannier_magnetization = -2  
8 : type = O   wannier_magnetization = 0  
4 : type = O   wannier_magnetization = 0  
3 : type = O   wannier_magnetization = 0  
8 : type = O   wannier_magnetization = 0  
1 : type = Cr   wannier_magnetization = 3  
5 : type = O   wannier_magnetization = 0  
2 : type = O   wannier_magnetization = 0  
6 : type = Cr   wannier_magnetization = 1  
7 : type = Cr   wannier_magnetization = -2  
1 : Cr : 3.3606979999999997
2 : O : -0.18318400000000024
3 : O : 0.37715600000000027
4 : O : -0.12434400000000023
5 : O : -0.2519119999999999
6 : Cr : 1.246321
7 : Cr : -2.419695
8 : O : -0.005047999999999941
-116.3896704 0 3
pspw:energy-pspw:energy-pspw:optimize-pspw:freq-pspw:wannier-pspw:wannier-pspw:wannier-pspw:pspw_dplot
 2026-04-18 09:33:14 ACr116CvNoO15To3XYZ