property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | metadata string | has_forces bool | has_stress bool | element_filter string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_a6000ff0dc7881ded9e4aa3e5 | a6000ff0dc7881ded9e4aa3e58712224945a1641eebccfc540c3368eb9fbdd7833c32e56bd5ec3f88cc2f006515d3e372afd5f88ad5571cca2605d16d4d13dc6 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -50,851.554077 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.011489,
0.011489,
0.011489
],
[
-0.011489,
0.011489,
... | [
[
-0.00006411725542918142,
0,
0
],
[
0,
-0.00006411725542918142,
0
],
[
0,
0,
-0.00006411725542918142
]
] | false | null | null | null | null | null | 0.0199 | 0.00995 | null | CO_efab064bafbcd41069bdbf65e | efab064bafbcd41069bdbf65e65f04aca16996dd7fb1360136eb2dc72fb558b4f86794be5d7619b175f0e07476e44428a50791de33094413241f38336f3d32ec | ef7bd20ccf4b0fb9e0277ea9fff02172a58aa3d85dfd2bd0d7f873510de3574c93d654bd8c931426c306882b564498a637c63af14ee60b473fcdd3515a6159f2 | [
[
5.68973,
0,
0
],
[
0,
5.68973,
0
],
[
0,
0,
5.68973
]
] | [
[
0,
0,
0
],
[
2.844865,
0,
0
],
[
2.844865,
2.844865,
0
],
[
0,
2.844865,
0
],
[
0,
0,
2.844865
],
[
2.844865,
0,
2.844865
],
[
2.844865,
2.844865,
2.844865
],
[
0,
2.844865,
2.844865
],
... | [
true,
true,
true
] | AlFe15 | AlFe15 | A15B | [
"Al",
"Fe"
] | [
0.0625,
0.9375
] | [
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__0"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_ecbe95312f6af3a6da1d87878 | ecbe95312f6af3a6da1d8787811446cd2ce54f06bf7e90d4d188f760e26633706680fef6349b78d3b1c579f3270016a5786b8be542a771db07e26c3b77500da8 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -50,851.554077 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.009632,
0.009632,
0.009632
],
[
-0.009632,
0.009632,
... | [
[
-0.00003279257158730059,
0,
0
],
[
0,
-0.00003279257158730059,
0
],
[
0,
0,
-0.00003279257158730059
]
] | false | null | null | null | null | null | 0.016683 | 0.008342 | null | CO_d6e68f30f28400c886bec7ea3 | d6e68f30f28400c886bec7ea35e626a8b8a29b3fb2e0981c6cffe1c044c30ffbbece3bd4a5b7379f0c769e7e4da5890f84591e7e5b8ae571eaf0651e76cc1e43 | 1403a3111491ab397850f4ffc7f27e5ab5d8d5e9ae2306411eade1663bdef7442ba155e6368b257f8a57e5dcf067d19f3e08028f2039bad4c315ea9d9d1f2be2 | [
[
5.689671,
0,
0
],
[
0,
5.689671,
0
],
[
0,
0,
5.689671
]
] | [
[
0,
0,
0
],
[
2.844835,
0,
0
],
[
2.844835,
2.844835,
0
],
[
0,
2.844835,
0
],
[
0,
0,
2.844835
],
[
2.844835,
0,
2.844835
],
[
2.844835,
2.844835,
2.844835
],
[
0,
2.844835,
2.844835
],
... | [
true,
true,
true
] | AlFe15 | AlFe15 | A15B | [
"Al",
"Fe"
] | [
0.0625,
0.9375
] | [
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__1"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_3cb84fabca74c13afde0fdb63 | 3cb84fabca74c13afde0fdb6301002c5da703f48b75e3c33e7a891253ba4c16df4c14073e126da1a278c9f5f16dcf99f77d1ec4d5a91bcaa6748ca26529034b2 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -50,851.554077 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.000169,
0.000169,
0.000169
],
[
-0.000169,
0.000169,
... | [
[
0.00006646037332685155,
0,
0
],
[
0,
0.00006646037332685155,
0
],
[
0,
0,
0.00006646037332685155
]
] | false | null | null | null | null | null | 0.000293 | 0.000146 | null | CO_2c4f46874c63cf709ab6e4216 | 2c4f46874c63cf709ab6e42169bfc46b3903a3fb4045b2b2b47426b68c52254c5e6d765069caba5ae700a5f644c7eff2f5426fd4eb693c6cf133ce71b5d46eec | 927c0a2ece23742c55253eeca4d08dbad83c33514ebd93a2226c745ee731102074944726f60bc4a5c86b2d6590171e05a8155b794a6415c233d76f88bf6a8b04 | [
[
5.689484,
0,
0
],
[
0,
5.689484,
0
],
[
0,
0,
5.689484
]
] | [
[
0,
0,
0
],
[
2.844742,
0,
0
],
[
2.844742,
2.844742,
0
],
[
0,
2.844742,
0
],
[
0,
0,
2.844742
],
[
2.844742,
0,
2.844742
],
[
2.844742,
2.844742,
2.844742
],
[
0,
2.844742,
2.844742
],
... | [
true,
true,
true
] | AlFe15 | AlFe15 | A15B | [
"Al",
"Fe"
] | [
0.0625,
0.9375
] | [
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__2"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_35457824a2955ab7b9d9f7bd1 | 35457824a2955ab7b9d9f7bd1fcb10e2e2ef21cfda2b089bb80baf137289e5b860285964314bc8aac7c9a818b8301b7db771d24f1fcb6502cd6351fa62c67883 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.263118 | [
[
-0.001752,
-0.001752,
-0.001458
],
[
0.001752,
0.001752,
0.001458
],
[
0.013002,
0.009963,
0.010113
],
[
0.000052,
0.000052,
0.004622
],
[
0.009963,
0.013002,
0.010113
],
[
0.009926,
0.009925,
0.012862
],
[
0.00015... | [
[
0.0025874986900730097,
0.0002018947576034122,
0.00020522653161762875
],
[
0.0002018947576034122,
0.0025874986900730097,
0.00020522653161762875
],
[
0.00020522653161762875,
0.00020522653161762875,
0.00258551037332259
]
] | false | null | null | null | null | null | 0.019251 | 0.011036 | null | CO_a1f093daeb3bb8225c70d774e | a1f093daeb3bb8225c70d774e34eb7c363d8d592aab3c156adb816ea19503dd788fa9ae50d4f8b26d2b31aa685afe4106f89a2363fe6c927307c1e1fc3376486 | 7670def9b48cddc98b5b5040dcd22e0164b415baf2c81d61a577376a6c3e14f1d65f9d8b251d70b4dcd2e6eaf09989ede4b24fcfca4a8474dc40cff7f8ecddfb | [
[
5.70915,
0.006231,
0.006237
],
[
0.006261,
5.70915,
0.006236
],
[
0.006236,
0.006237,
5.709194
]
] | [
[
-0.038678,
-0.038678,
-0.038705
],
[
1.46909,
1.469083,
1.469095
],
[
2.86589,
-0.017864,
-0.017874
],
[
2.873863,
2.873848,
-0.008929
],
[
-0.017849,
2.86589,
-0.017875
],
[
-0.01786,
-0.017859,
2.865913
],
[
2.87... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__3"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_91fc2bb14a359f0aeb5f74439 | 91fc2bb14a359f0aeb5f744390c9ebc213d5c7648dac8c5a6131a2e87a015282fc73459dfcdfb4fa0028abfb716421498a163b95eb4bf029bff6b884dbea1453 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.263391 | [
[
-0.001988,
-0.001988,
-0.00174
],
[
0.001988,
0.001988,
0.00174
],
[
0.01136,
0.007877,
0.007998
],
[
-0.000154,
-0.000154,
0.002339
],
[
0.007877,
0.01136,
0.007998
],
[
0.007845,
0.007845,
0.011244
],
[
-0.000078... | [
[
0.0013287135234285343,
0.00011603500576210731,
0.000117537771794179
],
[
0.00011603500576210731,
0.0013287135234285343,
0.000117537771794179
],
[
0.000117537771794179,
0.000117537771794179,
0.00132662038502672
]
] | false | null | null | null | null | null | 0.015971 | 0.008737 | null | CO_e77b6a29200f0b74a7ac2c2da | e77b6a29200f0b74a7ac2c2da800d85de04519760f4fd6451d84feee9714714e88a8dc6e7b2b1eeb3745433faf2e3f61fd3f9664bfd1ce5a553b08b9658e4eca | a677645f221115bc83af2bc5600040edc1e81ebcf0c02b9c6ebf36ec1d3171c30ac45227058c809a3a62a52163d8a3e5c6a28b9f39c0eb554ebe58c66841a0bf | [
[
5.711564,
0.006611,
0.006623
],
[
0.006641,
5.711564,
0.006622
],
[
0.006622,
0.006623,
5.711607
]
] | [
[
-0.038718,
-0.038718,
-0.038742
],
[
1.469906,
1.469899,
1.46997
],
[
2.867214,
-0.017581,
-0.017587
],
[
2.875267,
2.875252,
-0.0085
],
[
-0.017566,
2.867214,
-0.017587
],
[
-0.017575,
-0.017574,
2.867292
],
[
2.8... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__4"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_28723c7a53db5cc09afa6e0b2 | 28723c7a53db5cc09afa6e0b2db703934f9981eb921866854fc2fe349ddf6e10d97f8d22474c2db77d62411d39acd0676b684abf1cb0fdf4529aae77fe1146e7 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.263663 | [
[
-0.001589,
-0.001589,
-0.001411
],
[
0.001589,
0.001589,
0.001411
],
[
0.008444,
0.004965,
0.005056
],
[
-0.000342,
-0.000342,
-0.000662
],
[
0.004965,
0.008444,
0.005056
],
[
0.004947,
0.004947,
0.008356
],
[
-0.0... | [
[
-0.0000583647741579005,
0.000011094130625055466,
0.000010772561621430671
],
[
0.000011094130625055466,
-0.0000583647741579005,
0.000010772561621430671
],
[
0.000010772561621430671,
0.000010772561621430671,
-0.0000605621623493366
]
] | false | null | null | null | null | null | 0.011023 | 0.005779 | null | CO_680b0fb7e82159840ac627ddd | 680b0fb7e82159840ac627ddd312e3e124c7ae41ffd3561b90539563724107bdf082487d6a116356125685aaa3460efce10f2570794d1d52d7ed855de69d4c7f | 765f852599f4f28b3ed7b25a16a05a7f5c1bf4be8efe9d9712482e3d8b370536e659db1201dd11dc8533ff2534a871bb26c8cd613cc05503f2d74749fe7102e2 | [
[
5.714243,
0.007081,
0.0071
],
[
0.007111,
5.714243,
0.007098
],
[
0.007098,
0.007099,
5.714282
]
] | [
[
-0.038786,
-0.038786,
-0.038805
],
[
1.470895,
1.470887,
1.470902
],
[
2.868841,
-0.017182,
-0.017182
],
[
2.87685,
2.876835,
-0.007976
],
[
-0.017167,
2.868842,
-0.017183
],
[
-0.017173,
-0.017173,
2.868861
],
[
2... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__5"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_0b06b083d9f23a8df0c8222d3 | 0b06b083d9f23a8df0c8222d3b7cdd5406b3bc759135977a5112a169d46be82a8bb109a54bc96f73663b0c36f5726507a62874357f45f2a4b05fb183cde29490 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.263663 | [
[
-0.001073,
-0.001073,
-0.000923
],
[
0.001073,
0.001073,
0.000923
],
[
0.00733,
0.004254,
0.004326
],
[
-0.000325,
-0.000325,
-0.001202
],
[
0.004254,
0.00733,
0.004326
],
[
0.00424,
0.00424,
0.007258
],
[
-0.00028... | [
[
-0.00008832167884061581,
0.000001768577306881263,
0.0000014470177965392153
],
[
0.000001768577306881263,
-0.00008832167884061581,
0.0000014470177965392153
],
[
0.0000014470177965392153,
0.0000014470177965392153,
-0.00009046540890956278
]
] | false | null | null | null | null | null | 0.009515 | 0.005081 | null | CO_7b09f13aed1b763da9f30fa85 | 7b09f13aed1b763da9f30fa8538e2926542a9ec0512d5d8bccf15ba1f91d37094b7d1e20b08c0b4ef4ac143b0484b53df6656fffd8a5f4f476a51654c6f78219 | 99c926df14b0ddddc827534bd3aafe106fcc18a96198dfb04d0aca4cc649edaac11a5811c02f2de9c1bd6dd84702361076b28e38824b32b31b1e54aea6cdf064 | [
[
5.7143,
0.007122,
0.00714
],
[
0.007152,
5.7143,
0.007138
],
[
0.007138,
0.00714,
5.714337
]
] | [
[
-0.038805,
-0.038805,
-0.038822
],
[
1.47093,
1.470923,
1.470994
],
[
2.868927,
-0.017103,
-0.017102
],
[
2.876899,
2.876884,
-0.007941
],
[
-0.017088,
2.868927,
-0.017103
],
[
-0.017094,
-0.017094,
2.869003
],
[
2... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__6"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_8f827862e4bdd0dbfc7194cab | 8f827862e4bdd0dbfc7194cab03981bf12c1f26b8e881d585cbb02c3f43229502289dcfb9a90f07f59cdfccdfa5c4e683d6dac101823426804c4458801f5f6af | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.263663 | [
[
0.001667,
0.001667,
0.00169
],
[
-0.001667,
-0.001667,
-0.00169
],
[
0.001014,
0.000288,
0.000314
],
[
-0.000253,
-0.000253,
-0.003454
],
[
0.000288,
0.001014,
0.000314
],
[
0.0003,
0.0003,
0.000984
],
[
-0.000265,... | [
[
-0.00004689629365462784,
-0.000022724604010928233,
-0.00002256381671839808
],
[
-0.000022724604010928233,
-0.00004689629365462784,
-0.00002256381671839808
],
[
-0.00002256381671839808,
-0.00002256381671839808,
-0.000048718549636636237
]
] | false | null | null | null | null | null | 0.003494 | 0.002345 | null | CO_c87f0eeb9c615cc7d187afa07 | c87f0eeb9c615cc7d187afa077c18840b89ebc4817a938818f58d7fd921091ff5e16c65d490c6a85d65567bd7195a56e7738c15b93419f0c4d06d211d544602d | ea5efc487710db832cde7e5e42e650041aa10861df0cb3460bc829ff1877c6c3c6611974d929b1a5fa92e6feb5b4603969ba5f0979dd302a2ec07227b82f9d3c | [
[
5.714216,
0.00724,
0.007255
],
[
0.00727,
5.714216,
0.007254
],
[
0.007254,
0.007255,
5.714238
]
] | [
[
-0.038895,
-0.038895,
-0.038899
],
[
1.471083,
1.471076,
1.471085
],
[
2.869456,
-0.016706,
-0.0167
],
[
2.876915,
2.8769,
-0.007894
],
[
-0.016691,
2.869456,
-0.016701
],
[
-0.0167,
-0.016699,
2.869467
],
[
2.8769... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__7"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_d017656684477c0a1556c945c | d017656684477c0a1556c945cc0dde03759db4534ef2f359efb7c56fbe3047ffab2855fe16e06eac6b95561610046f868f83163592a46188c53a248a60339ce6 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.263663 | [
[
0.001551,
0.001551,
0.001559
],
[
-0.001551,
-0.001551,
-0.001559
],
[
0.000532,
-0.000027,
-0.000021
],
[
-0.000277,
-0.000277,
-0.003101
],
[
-0.000027,
0.000532,
-0.000021
],
[
-0.000018,
-0.000018,
0.000519
],
[
... | [
[
-0.000005413404962886781,
-0.000012273957787139334,
-0.000012166761649260388
],
[
-0.000012273957787139334,
-0.000005413404962886781,
-0.000012166761649260388
],
[
-0.000012166761649260388,
-0.000012166761649260388,
-0.000007021347031070973
]
] | false | null | null | null | null | null | 0.003126 | 0.001978 | null | CO_c3faf18b12dd4ec82ebb056a5 | c3faf18b12dd4ec82ebb056a5763ce8baf54e82ec908368d84bedf062776dea763a7be4d42945c635290bd3d86edfa22f829e7c293d4e8ba01b52bdf93a65e7b | 2f832d6150bab522ee8f289606e044e87dcc21d637e99d1c9aad1c8046043adb75cb24dcee62d7269ca045903f2e969ef0f79e7b9644446eee8fd94c9af50c19 | [
[
5.714135,
0.007203,
0.007218
],
[
0.007233,
5.714135,
0.007217
],
[
0.007217,
0.007218,
5.714154
]
] | [
[
-0.038883,
-0.038883,
-0.038887
],
[
1.471043,
1.471036,
1.471044
],
[
2.869473,
-0.016695,
-0.016689
],
[
2.876856,
2.876841,
-0.007975
],
[
-0.01668,
2.869473,
-0.01669
],
[
-0.016689,
-0.016688,
2.869483
],
[
2.... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__8"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_08e138b35c7e896a691bb1003 | 08e138b35c7e896a691bb10034a93d6c01aeb135d8d20a26c0875eafd139c5f8b6bf6ac17010d4f70ef5b43da1a9a88338238f5fb45dd82008f3f102841fdc53 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.263663 | [
[
0.000832,
0.000831,
0.000834
],
[
-0.000832,
-0.000831,
-0.000834
],
[
-0.000017,
-0.000365,
-0.000354
],
[
-0.000371,
-0.000371,
-0.001768
],
[
-0.000365,
-0.000017,
-0.000354
],
[
-0.000356,
-0.000356,
-0.00003
],
[
... | [
[
0.00003800278945798548,
0.000009058492832721505,
0.000009004892283415461
],
[
0.000009058492832721505,
0.00003800278945798548,
0.000009004892283415461
],
[
0.000009004892283415461,
0.000009004892283415461,
0.000036769976823946464
]
] | false | null | null | null | null | null | 0.00185 | 0.001192 | null | CO_8177bbe7262fdeec7b21649bb | 8177bbe7262fdeec7b21649bb1021c24215107efe6fea29461e6a8b25857c665a46af5c641aad0fa0cb1baeb9a47b39b34f98bdd4767c58be1f02a57b51b3b5f | d0fbadb07737ec8ca728a448f1c3a2848c60f40fbed55796e1318976061f850ddd9ab9e400db60a16ecd0cab10f5fa3732b2ec963af9711e8a09c72592c1b9a9 | [
[
5.714049,
0.007126,
0.007142
],
[
0.007156,
5.714049,
0.007141
],
[
0.007141,
0.007142,
5.714061
]
] | [
[
-0.03884,
-0.03884,
-0.038842
],
[
1.470925,
1.470917,
1.470924
],
[
2.869545,
-0.016698,
-0.01669
],
[
2.876774,
2.876759,
-0.008161
],
[
-0.016683,
2.869545,
-0.016691
],
[
-0.016691,
-0.01669,
2.869551
],
[
2.87... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__9"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_62945c249c490c40ebd0efec7 | 62945c249c490c40ebd0efec755457d664a864c00684918f768903514f292652b6f96af562bdf6ed0db584123a229e4d16192ef34a51b9b1e3f29826996668a1 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.415502 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.017604
],
[
0,
0,
-0.017604
],
[
0,
... | [
[
-0.003376326734592887,
0,
0
],
[
0,
-0.003376326734592887,
0
],
[
0,
0,
-0.0030819589780496587
]
] | false | null | null | null | null | null | 0.017604 | 0.008802 | null | CO_29d2bd1618f3debf379754c53 | 29d2bd1618f3debf379754c53c59878443563606506da7dfcea91f8670eac7cfb3a5a697f3fcbcccbd8bd33d8b40d8b400157bcb06d4ecf06b72a6b530ff0c38 | bd6108e70130499e4f4af925daad0a8ec0b7e331c33ef047c1e0b97a9fe13a49d5785f7d5057bcce6d7ae8e5650d354d12c2a8c44725f4ac7b9e15b461722055 | [
[
5.70782,
0,
0
],
[
0,
5.70782,
0
],
[
0,
0,
5.75792
]
] | [
[
0,
0,
0
],
[
2.85391,
2.85391,
0
],
[
2.85391,
0,
0
],
[
0,
2.85391,
0
],
[
0,
0,
2.87896
],
[
2.85391,
0,
2.87896
],
[
2.85391,
2.85391,
2.87896
],
[
0,
2.85391,
2.87896
],
[
1.4269... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__10"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_a509228dcf987b1e36b520147 | a509228dcf987b1e36b520147d15d8983238da3a17b155a604b4c247f2352bff3484d52d8bad88ca65cca0218beb84104a6da5e7fccc3c3601c71e3bdf892f95 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.416319 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.016091
],
[
0,
0,
-0.016091
],
[
0,
... | [
[
-0.0018558655420057059,
0,
0
],
[
0,
-0.0018558655420057059,
0
],
[
0,
0,
-0.0015070431245500617
]
] | false | null | null | null | null | null | 0.016091 | 0.008046 | null | CO_9c45ec9978e1c68b39499dc04 | 9c45ec9978e1c68b39499dc04ea9616e4fc69edf7094ed47d82cc81d9b915ae4d3b7875afed3e3c42f0aeed002aa6679d14a51f4423de1a81d044428a06f516a | 2905ae1b7acc25c313b36c2cc62ac46e49b5d096d810c9ada9243530c172bb3594c6c1f797318a0b23519ede12e2a3a79991e7f30f220b8cd6282daacb915e3d | [
[
5.704672,
0,
0
],
[
0,
5.704672,
0
],
[
0,
0,
5.755021
]
] | [
[
0,
0,
0
],
[
2.852336,
2.852336,
0
],
[
2.852336,
0,
0
],
[
0,
2.852336,
0
],
[
0,
0,
2.877511
],
[
2.852336,
0,
2.877511
],
[
2.852336,
2.852336,
2.877511
],
[
0,
2.852336,
2.877511
],
... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__11"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_e2130ae4b54d470c8eff432a6 | e2130ae4b54d470c8eff432a603c4f014da8951a5e10d8bff8e5760d97810c41905a9c95194e0ef45e1ce66af5d6a46176c5113ebe1db6ee56285e6f6134b4a1 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.416591 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.012368
],
[
0,
0,
-0.012368
],
[
0,
... | [
[
-0.000046861419810039255,
0,
0
],
[
0,
-0.000046861419810039255,
0
],
[
0,
0,
0.00032102212360735793
]
] | false | null | null | null | null | null | 0.012368 | 0.006184 | null | CO_f9914a5cd8ade7bf4396ef7ae | f9914a5cd8ade7bf4396ef7aec2678b984214276ebc2a24bb18acbc170fae5807a7c06c1efdaa07cf7af1cf2685b051bf564e27aa5686de85231d34994c4626b | dee6bfa29a1140a53799d4d984ea3d9fc879f3bdaada1ddcf5037c09f220301e2769cc6ad033dd30d4ec9efb68b56ebcfc9226a17361332e80e7ca8305b4a1af | [
[
5.700847,
0,
0
],
[
0,
5.700847,
0
],
[
0,
0,
5.751881
]
] | [
[
0,
0,
0
],
[
2.850423,
2.850423,
0
],
[
2.850423,
0,
0
],
[
0,
2.850423,
0
],
[
0,
0,
2.875941
],
[
2.850423,
0,
2.875941
],
[
2.850423,
2.850423,
2.875941
],
[
0,
2.850423,
2.875941
],
... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__12"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_489656c95ecbbc12ea98a1d4b | 489656c95ecbbc12ea98a1d4be41b5fdc9b173f8d7b55c5e377726279b85cf7e1d18a5ae704c6cbbec7abf153d6e19219d3fa10a7218192f6d7eedb8080500ca | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.416863 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.010428
],
[
0,
0,
-0.010428
],
[
0,
... | [
[
-0.000008933916228613811,
0,
0
],
[
0,
-0.000008933916228613811,
0
],
[
0,
0,
0.0003183576974639568
]
] | false | null | null | null | null | null | 0.010428 | 0.005214 | null | CO_7aeabbc9c5bfd1ce366ea5124 | 7aeabbc9c5bfd1ce366ea51243c95b199eccbe93a78a31cf56290c400467a4ae6e5181c2deeb5873984a25f5cb30edbc61983e17dbbc8692bd21150a15b808b8 | 6aec4d11fa5df632d661e68efae6fcd03137670ec5aca5595a94f380ae319688cc930b762e01462f28306b8551ff8bccb942ede6796b0052716b7a6396ef7b19 | [
[
5.700662,
0,
0
],
[
0,
5.700662,
0
],
[
0,
0,
5.752068
]
] | [
[
0,
0,
0
],
[
2.850331,
2.850331,
0
],
[
2.850331,
0,
0
],
[
0,
2.850331,
0
],
[
0,
0,
2.876034
],
[
2.850331,
0,
2.876034
],
[
2.850331,
2.850331,
2.876034
],
[
0,
2.850331,
2.876034
],
... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__13"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_37e996157a9ebecb8752e49f0 | 37e996157a9ebecb8752e49f043078ca2bd22d434728040e330d2b94e2ee30b0e0a8f69fafaf03715886218352387ad02fa6629fd92ea9c8c32aafb03f744689 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.416863 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.000515
],
[
0,
0,
0.000515
],
[
0,
... | [
[
0.0000014443501002752596,
0,
0
],
[
0,
0.0000014443501002752596,
0
],
[
0,
0,
0.0000827024168527982
]
] | false | null | null | null | null | null | 0.000515 | 0.000258 | null | CO_02b21b48b2f91efa2ec573e20 | 02b21b48b2f91efa2ec573e20d87c2dc281645650343d6eb9ad73f60e8ca53240a1e433eae6fc935bbfec4a4481a8aadba8b6a29a8f90726247ac7c70e9f59ec | a68d2911d9f835378cd9e72f391c855b915877ef3f410d6ce32f7a8e7dd80d6fe02a99aecee5de4f4252de7e52268ce2d150a7e922440655b812bf3474072ad3 | [
[
5.700017,
0,
0
],
[
0,
5.700017,
0
],
[
0,
0,
5.753591
]
] | [
[
0,
0,
0
],
[
2.850009,
2.850009,
0
],
[
2.850009,
0,
0
],
[
0,
2.850009,
0
],
[
0,
0,
2.876796
],
[
2.850009,
0,
2.876796
],
[
2.850009,
2.850009,
2.876796
],
[
0,
2.850009,
2.876796
],
... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__14"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_3312c5c4f8378497dbe35b14a | 3312c5c4f8378497dbe35b14aaa895050211e201bd9ec193ae6e951d7ccfb6546533bfe45156d933cb2aec754f31ec0b32804aa6fb10e077d6ba08b0c7112af2 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.176314 | [
[
0,
0,
0.00058
],
[
0,
0,
-0.00058
],
[
0,
0,
0.000372
],
[
0,
0,
0.000548
],
[
0,
0,
0.000365
],
[
0,
0,
-0.000372
],
[
0,
0,
-0.000548
],
[
0,
0,
-0.000365
],
[
0.012396,
0.0124... | [
[
-0.001607457607450533,
0,
0
],
[
0,
-0.0015892692328896732,
0
],
[
0,
0,
-0.0030128695760842424
]
] | false | null | null | null | null | null | 0.017601 | 0.009021 | null | CO_b613483154cf901a307622d36 | b613483154cf901a307622d3687afd53bedd5245946951d057c19c7d8343b7b559202eaf0c27093d3887067b9a7e1074556ad38fbfd66beb6a705e25f95e896e | 7e03fabe3cc8421e5f378f4a6ca4997831fe3821a4aaa41f3bb9e7870a5746881719ce43f08cfb4fb5b2ee46341ceace37fdbe31137425bf1e5cbf863e5d648e | [
[
5.68171,
0,
0
],
[
0,
5.68152,
0
],
[
0,
0,
5.80787
]
] | [
[
0,
0,
-0.000056
],
[
0,
0,
2.903993
],
[
2.840855,
0,
-0.000033
],
[
2.840855,
2.84076,
-0.000046
],
[
0,
2.84076,
-0.000032
],
[
2.840855,
0,
2.903993
],
[
2.840855,
2.84076,
2.903993
],
[
0,
2... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__15"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_ab0efa32a76b223846c07de43 | ab0efa32a76b223846c07de43a6f056f62b7f2451423369742875a055d631378faaf473f0705e5f13a458e611d30b706cd0f5c5047b15bd1c284415d922b1c95 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.176858 | [
[
0,
0,
0.000513
],
[
0,
0,
-0.000513
],
[
0,
0,
0.00033
],
[
0,
0,
0.000491
],
[
0,
0,
0.000324
],
[
0,
0,
-0.00033
],
[
0,
0,
-0.000491
],
[
0,
0,
-0.000324
],
[
0.010267,
0.0102... | [
[
-0.0006710900878647122,
0,
0
],
[
0,
-0.0006545918113788983,
0
],
[
0,
0,
-0.002029715147599414
]
] | false | null | null | null | null | null | 0.014578 | 0.007486 | null | CO_36aa924a916348efb9fddf6f7 | 36aa924a916348efb9fddf6f7d0a8f440e5f94989a6c14a23fb4f2fc15d86f364e165ed0d895288c9942564a48c9b0bf49a60dffbf4d8c6b0a590c3154341d84 | b97c270225a048b6f674a30fb7a58e0508817c54e04159a87ce7d3599cab657589d2f36568cc96c818f02652a4256dba66aa478158af3e07c4737312797d2db1 | [
[
5.680218,
0,
0
],
[
0,
5.680045,
0
],
[
0,
0,
5.805012
]
] | [
[
0,
0,
-0.00005
],
[
0,
0,
2.902564
],
[
2.840109,
0,
-0.000029
],
[
2.840109,
2.840023,
-0.00004
],
[
0,
2.840023,
-0.000028
],
[
2.840109,
0,
2.902506
],
[
2.840109,
2.840023,
2.902564
],
[
0,
... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__16"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_305f8066d9b351e09a3d10ec8 | 305f8066d9b351e09a3d10ec83943c077b18f725fa8168d09c93b5f39d6b6261824a72973302094c63e451f461e95d76095903bb40a7a3c5c964ab8a77e8fc81 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.17713 | [
[
0,
0,
0.000369
],
[
0,
0,
-0.000369
],
[
0,
0,
0.000231
],
[
0,
0,
0.000345
],
[
0,
0,
0.000229
],
[
0,
0,
-0.000231
],
[
0,
0,
-0.000345
],
[
0,
0,
-0.000229
],
[
0.006062,
0.00... | [
[
0.0006338376518026421,
0,
0
],
[
0,
0.0006460823643269213,
0
],
[
0,
0,
-0.0005404249322396914
]
] | false | null | null | null | null | null | 0.008639 | 0.004462 | null | CO_b8ec4de91748441ac4826ac9d | b8ec4de91748441ac4826ac9dc74c4e9c81c8bb79956dc7537864e46d4df0d67d97395e7ee9a5ede42cf9715d885dfbaebc6d34e5ab46dc4f77fa4710af251ef | 83e2fba1dd8413d9d23445887013e79daeedb6b5da3d85c1fe5d522c241c6e687361ad275f8681709dfb4dadd2df2ebe22d92812499ec2ec534cbfacb06a5da0 | [
[
5.678527,
0,
0
],
[
0,
5.678393,
0
],
[
0,
0,
5.79997
]
] | [
[
0,
0,
-0.000037
],
[
0,
0,
2.900043
],
[
2.839263,
0,
-0.00002
],
[
2.839263,
2.839196,
-0.000027
],
[
0,
2.839196,
-0.00002
],
[
2.839263,
0,
2.899985
],
[
2.839263,
2.839196,
2.899985
],
[
0,
... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__17"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_783f5903b6c10c347743e4026 | 783f5903b6c10c347743e402647dfc51a718b770520289a7dfbe87407d675571cb7f1e6dbfb380fbdad3a861be852a1e55de4e9a1ec57666b46e549b8623d17e | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.17713 | [
[
0,
0,
0.000304
],
[
0,
0,
-0.000304
],
[
0,
0,
0.000192
],
[
0,
0,
0.000285
],
[
0,
0,
0.00019
],
[
0,
0,
-0.000192
],
[
0,
0,
-0.000285
],
[
0,
0,
-0.00019
],
[
0.004577,
0.0046... | [
[
0.0006924151414136666,
0,
0
],
[
0,
0.0007028965569000025,
0
],
[
0,
0,
-0.0003481862052629273
]
] | false | null | null | null | null | null | 0.00654 | 0.00339 | null | CO_18726f6192ce4582885fef413 | 18726f6192ce4582885fef4137bdae69092d0600e8ab835b990598b1bbefccb99fe6f26104c7de68a0e262ed892956fff047399fa6c2f9bea6ee5f0e32de6c1a | a4354c066b466b852b92071c932eddd2776072db215722c8a254035a6e335b7ee8ba4e6173decc336189392ec77695559bbb60465361c9714b19e0182c03a265 | [
[
5.678853,
0,
0
],
[
0,
5.678738,
0
],
[
0,
0,
5.798607
]
] | [
[
0,
0,
-0.000031
],
[
0,
0,
2.899361
],
[
2.839427,
0,
-0.000016
],
[
2.839427,
2.839369,
-0.000022
],
[
0,
2.839369,
-0.000016
],
[
2.839427,
0,
2.899303
],
[
2.839427,
2.839369,
2.899303
],
[
0,
... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__18"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_345e5b20b4a2b3343a5463bae | 345e5b20b4a2b3343a5463baed0c50b0f2337d3b38be7b8d472c05b0e379b54320fd8422cd7a56e7c8a7b723ebbb693bf61239778d3619ae091f3216005f7937 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.17713 | [
[
0,
0,
-0.000037
],
[
0,
0,
0.000037
],
[
0,
0,
-0.000048
],
[
0,
0,
-0.000064
],
[
0,
0,
-0.000045
],
[
0,
0,
0.000048
],
[
0,
0,
0.000064
],
[
0,
0,
0.000045
],
[
-0.002117,
-0.... | [
[
0.0004278765183810779,
0,
0
],
[
0,
0.000429159987502581,
0
],
[
0,
0,
0.00012802604486992881
]
] | false | null | null | null | null | null | 0.002985 | 0.00151 | null | CO_8f4fe6d0bcd2452ced9aa13ac | 8f4fe6d0bcd2452ced9aa13ac3f17766e9b2cccc4197ac1656aa1dd44ef17060420b14340e70fd4c09e3e2defc07b972c7043f2aa37d842d4093fd16c60c3723 | 2152af0d19d75bb54ef7436b2df2ab705fc9e132d639d195d5c0937ffd0d05038e77284b9ade07b8acc78c60563b4bdec49bef488d87816daa4cd29cab6b268c | [
[
5.681695,
0,
0
],
[
0,
5.681673,
0
],
[
0,
0,
5.792575
]
] | [
[
0,
0,
0
],
[
0,
0,
2.896287
],
[
2.840848,
0,
0.000003
],
[
2.840848,
2.840837,
0.000007
],
[
0,
2.840837,
0.000003
],
[
2.840848,
0,
2.896287
],
[
2.840848,
2.840837,
2.896287
],
[
0,
2.840837,... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__19"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_45588c90ee26e5bbfa1bd0e66 | 45588c90ee26e5bbfa1bd0e66d9682fe3ee41ca67498bf1f4c270fac438cf63a2479cb138ec1f972d235bd6aa4081c6f80678a8a08fd3abf90c0c84e5baf2205 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.17713 | [
[
0,
0,
-0.000088
],
[
0,
0,
0.000088
],
[
0,
0,
-0.000075
],
[
0,
0,
-0.000108
],
[
0,
0,
-0.000072
],
[
0,
0,
0.000075
],
[
0,
0,
0.000108
],
[
0,
0,
0.000072
],
[
-0.002819,
-0.... | [
[
0.0001480469204938313,
0,
0
],
[
0,
0.00014767265958972987,
0
],
[
0,
0,
0.000022669517619857156
]
] | false | null | null | null | null | null | 0.003976 | 0.002022 | null | CO_ddbb9de07e2ca0a7c3cd53a9f | ddbb9de07e2ca0a7c3cd53a9f3e543962656692e3b331e8ef127860d8900ed93c666194166790b70378c43ab563877e75b83bb80df28ed924ec9a72d500fc0a1 | df46433d07d879bfb1fb532f8e3537aa9b9e2df24b108910ff15ace74db49fb05a2da407c2aa51e279a6a434ff5ee16a4ea4e2528cdf050574052e3faa2fa97a | [
[
5.682741,
0,
0
],
[
0,
5.682737,
0
],
[
0,
0,
5.791728
]
] | [
[
0,
0,
0.000005
],
[
0,
0,
2.895864
],
[
2.841371,
0,
0.000006
],
[
2.841371,
2.841369,
0.000012
],
[
0,
2.841369,
0.000006
],
[
2.841371,
0,
2.895864
],
[
2.841371,
2.841369,
2.895864
],
[
0,
2.... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__20"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_4634f50a50324f4e4dfbd5aa6 | 4634f50a50324f4e4dfbd5aa6ba389c636b7ec75e79b373bbf64878bf3f792d48c864a52ce3b44d5c0b25cd34958ac4de978e2324aab56332678d9065308cd31 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.17713 | [
[
0,
0,
-0.000083
],
[
0,
0,
0.000083
],
[
0,
0,
-0.000075
],
[
0,
0,
-0.00011
],
[
0,
0,
-0.000073
],
[
0,
0,
0.000075
],
[
0,
0,
0.00011
],
[
0,
0,
0.000073
],
[
-0.002335,
-0.00... | [
[
0.000008232685524882352,
0,
0
],
[
0,
0.000007805013549563788,
0
],
[
0,
0,
-0.00007077971191522231
]
] | false | null | null | null | null | null | 0.003288 | 0.00168 | null | CO_9c1db26ea78c53bd198ba2bad | 9c1db26ea78c53bd198ba2bad674a0dd90fe4c1c395ea041d5d57bfede4ad6a7bb0aa7535b9116d6d5b78b79b8b8a032912b55c4f39bf955d60926c9aea77d82 | b4e95cab7493e5df4c965d3c9478ba308f1756ec3088d7f31a5bd1e60f460fc4cb7f16dc0910c4cc4f524f16e9e6c00a5563cf5aa6c2d405fc30cd09e54e59d2 | [
[
5.683124,
0,
0
],
[
0,
5.683122,
0
],
[
0,
0,
5.791687
]
] | [
[
0,
0,
0.000005
],
[
0,
0,
2.895844
],
[
2.841562,
0,
0.000006
],
[
2.841562,
2.841561,
0.000011
],
[
0,
2.841561,
0.000006
],
[
2.841562,
0,
2.895844
],
[
2.841562,
2.841561,
2.895844
],
[
0,
2.... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__21"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_926c1a34dbdb307c14460c03f | 926c1a34dbdb307c14460c03ff414a0342ae1e7f9f0c8eb8c68453ab179a470d7a26bb64c61567ad71c67cf183368d2b37bb3e82a55bccccdf4ed90302439e73 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.244615 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
-0.005595622556450812,
0,
0
],
[
0,
-0.005595622556450812,
0
],
[
0,
0,
-0.005595622556450812
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_91506b05819123e5ff18e621a | 91506b05819123e5ff18e621acf1b2c050ba28158019e23206263114097651f966c677d55cb76e3293d4505fc6e8309f5fbac644110b9a5a10d4e51b73af6e43 | 0945701a926aab581e9d7ae81960598881d1bcab88c7f75824900da33d2029578cb2ee84d8ebd297575d34db0137ca67199c6f93bfa4b70a73a1ec86fb05808f | [
[
5.73149,
0,
0
],
[
0,
5.73149,
0
],
[
0,
0,
5.73149
]
] | [
[
0,
0,
0
],
[
2.865745,
2.865745,
2.865745
],
[
2.865745,
0,
0
],
[
2.865745,
2.865745,
0
],
[
0,
2.865745,
0
],
[
0,
0,
2.865745
],
[
2.865745,
0,
2.865745
],
[
0,
2.865745,
2.865745
],
... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__22"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_e7c7552a49ff9c70e919abd7f | e7c7552a49ff9c70e919abd7f7cf4ead4f5c04eb5f95f25c5ce9e165607718850ac3a6ff2c69e46c14bfc377c2795f83f24239e9f7cf4a2725c332b5839a9021 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.246792 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
-0.003057623233343613,
0,
0
],
[
0,
-0.003057623233343613,
0
],
[
0,
0,
-0.003057623233343613
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1d0bbcef9972e1c6da3924dcb | 1d0bbcef9972e1c6da3924dcb4b78492d9d681b07f64e5751be887d0e1c485c82f264068f3d4072a35162a71e2c388acb3b745bb99fbd89f4ac3434e7fb28025 | 159675c4eff14609678a18473e2437c421849dc3295e7e3e493de6a62da38e332b4a08db39c0097577144eb4b872305d7c44bdd00c350c4e93c64ba509d9d689 | [
[
5.726251,
0,
0
],
[
0,
5.726251,
0
],
[
0,
0,
5.726251
]
] | [
[
0,
0,
0
],
[
2.863125,
2.863125,
2.863125
],
[
2.863125,
0,
0
],
[
2.863125,
2.863125,
0
],
[
0,
2.863125,
0
],
[
0,
0,
2.863125
],
[
2.863125,
0,
2.863125
],
[
0,
2.863125,
2.863125
],
... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__23"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_18ede270a3b5dcc10d91bf01e | 18ede270a3b5dcc10d91bf01e40a29b96d57d362d54dca47ecede18dc02a3a543d92ee5e9ff499adecdedb95e569ab51255a988b029366b666be19d6830a1b37 | 2026-04-14T14:11:15 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -47,523.24788 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.0000012824144242790531,
0,
0
],
[
0,
0.0000012824144242790531,
0
],
[
0,
0,
0.0000012824144242790531
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_55f7ba6a8f05a7134adfbf0b6 | 55f7ba6a8f05a7134adfbf0b60949066f4bd3436ece8e322a749c5d3692d2bc895612fcb221f29cd6b887d5b5cc88fc94b84a2143476125bc80321a76b4e399f | 9e970b22269bfef9390daf2d9a41f9838951750d777a45c440b67aa43ce2624ae76b345fc6bce9f7a93455ec242bfbb93b6804ea48dc42797141441c7622a39b | [
[
5.719977,
0,
0
],
[
0,
5.719977,
0
],
[
0,
0,
5.719977
]
] | [
[
0,
0,
0
],
[
2.859988,
2.859988,
2.859988
],
[
2.859988,
0,
0
],
[
2.859988,
2.859988,
0
],
[
0,
2.859988,
0
],
[
0,
0,
2.859988
],
[
2.859988,
0,
2.859988
],
[
0,
2.859988,
2.859988
],
... | [
true,
true,
true
] | Al2Fe14 | AlFe7 | A7B | [
"Al",
"Fe"
] | [
0.125,
0.875
] | [
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__24"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_6a9fcf119f1125992a613fb4a | 6a9fcf119f1125992a613fb4a22f8820c7f26e47c4a034424352377ea8a5bb89133e4b6ae43e0755dec642b48031ac60ea1dea2073c36e11aebee2c329120317 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.679638 | [
[
0,
0.000433,
0
],
[
0,
0.000137,
0
],
[
0,
-0.000421,
0
],
[
0,
-0.00014,
0
],
[
0,
0.000304,
0
],
[
0,
0.000184,
0
],
[
0,
-0.000043,
0
],
[
0,
-0.000136,
0
],
[
-0.005235,
-0.0... | [
[
-0.032262672558185525,
0,
0
],
[
0,
-0.032262672558185525,
0
],
[
0,
0,
-0.041094569532890264
]
] | false | null | null | null | null | null | 0.091553 | 0.045853 | null | CO_30f6d73634c46eb45aee44b8e | 30f6d73634c46eb45aee44b8e66b63e8b4c5fe191030c4dc4481a111682235ef7636d61cdac6a4a572fef7a6a5c89580e4f5bedc3a40944a4fc8a857af4108d5 | 61816654ad0f9f03163ed8e7b8b861d0ce102676d6dc1627b6cd2efff7c6366dae404138b3a8df006e4c15675f402d0d5ff6d226bd46c647ff64a1d0556891cb | [
[
5.81997,
0,
0
],
[
0,
5.81997,
0
],
[
0,
0,
5.81997
]
] | [
[
0,
-0.000035,
0
],
[
2.909985,
-0.000025,
0
],
[
0,
2.910043,
0
],
[
2.909985,
2.909985,
0
],
[
0,
-0.000026,
2.909985
],
[
2.909985,
-0.000025,
2.909985
],
[
2.909985,
2.909985,
2.909985
],
[
0,
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__25"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_29102cd47b62d772130601113 | 29102cd47b62d77213060111339fb3ffc20251b5a021b0707b1b465bc9419c25c74f0974cc91d40a7187dd7a99fa8d690dbbbb68e19a2e10c22f0e0f9b3019cc | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.777054 | [
[
0,
0.000396,
0
],
[
0,
0.000135,
0
],
[
0,
-0.000388,
0
],
[
0,
-0.000141,
0
],
[
0,
0.000284,
0
],
[
0,
0.000176,
0
],
[
0,
-0.000045,
0
],
[
0,
-0.000124,
0
],
[
-0.012336,
-0.... | [
[
-0.018299510482587274,
0,
0
],
[
0,
-0.01829945887026406,
0
],
[
0,
0,
-0.026343394280487733
]
] | false | null | null | null | null | null | 0.057576 | 0.028872 | null | CO_b45e5126bb6017765ccb502f7 | b45e5126bb6017765ccb502f7e523dbb8c8d91d5df63b1c44ef5406917ca0f044770ffe85d672724ee342297dc348d59156b369a6af21454ce134003d3a9e47c | d32f81ddedcba5baef6731bf214c9a349facc2b06c0af0952cd0624a3305cbfdfe2c1a1aa19451b96928d2a1714ff5e78ce0cd3b6cf6ee35936742c75590e56d | [
[
5.789295,
0,
0
],
[
0,
5.789295,
0
],
[
0,
0,
5.780897
]
] | [
[
0,
-0.000031,
0
],
[
2.894647,
-0.000024,
0
],
[
0,
2.894705,
0
],
[
2.894647,
2.894647,
0
],
[
0,
-0.000023,
2.890449
],
[
2.894647,
-0.000023,
2.890449
],
[
2.894647,
2.894647,
2.890449
],
[
0,
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__26"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_8e27e294a99798fc090bcc3f4 | 8e27e294a99798fc090bcc3f4f28d4a5223bc9797725e7b9f339f21f08abd6f971e4dec69c0a77ab6c06eecf30f95746dad50f76f0945c06b03af71309f3e240 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.828756 | [
[
0,
0.000296,
0
],
[
0,
0.00013,
0
],
[
0,
-0.000289,
0
],
[
0,
-0.000098,
0
],
[
0,
0.000199,
0
],
[
0,
0.000132,
0
],
[
0,
-0.000044,
0
],
[
0,
-0.00009,
0
],
[
-0.0211,
-0.0210... | [
[
0.003212561862519589,
0,
0
],
[
0,
0.003212561862519589,
0
],
[
0,
0,
-0.002891221001468934
]
] | false | null | null | null | null | null | 0.030268 | 0.015187 | null | CO_226a1075710ff56e03acdd6bd | 226a1075710ff56e03acdd6bdb1ce52c0b9b1cb972c4810c40e7ef1db7a453a867f50ca928ddba52b8ddee905c3d2f3a1e6e42ca8821cfad9f9e281c0071ff6f | db8f82ec3f8b3c04d9de0660f0f05c23acc4bfbefdcab64bc35cfe01e940e6e531ce865c53aec980f5ddc3a6b14f0256a81b29823d41085dd3e38ba0ea7f3e7f | [
[
5.74732,
0,
0
],
[
0,
5.74732,
0
],
[
0,
0,
5.720514
]
] | [
[
0,
-0.000021,
0
],
[
2.87366,
-0.00002,
0
],
[
0,
2.87366,
0
],
[
2.87366,
2.87366,
0
],
[
0,
-0.000016,
2.860257
],
[
2.87366,
-0.000018,
2.860257
],
[
2.87366,
2.87366,
2.860257
],
[
0,
2.8736... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__27"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_d06f3bd8ee88c9de70430a989 | d06f3bd8ee88c9de70430a989198ebe93a739e59feacbaaaf0032c017dbd62bac0a18bb23b073feb7d62630002f586aa3f48c35253f66fdcc8c9df5e17d8cf02 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.829844 | [
[
0,
0.000252,
0
],
[
0,
0.000113,
0
],
[
0,
-0.000248,
0
],
[
0,
-0.000079,
0
],
[
0,
0.00016,
0
],
[
0,
0.000107,
0
],
[
0,
-0.000029,
0
],
[
0,
-0.000063,
0
],
[
-0.01787,
-0.01... | [
[
0.002472198754608154,
0,
0
],
[
0,
0.002472198754608154,
0
],
[
0,
0,
-0.0033632669916858963
]
] | false | null | null | null | null | null | 0.025641 | 0.012862 | null | CO_bdd41c158cf5b45baa832ea8f | bdd41c158cf5b45baa832ea8fd725b1b0f60681b81087c74248427fc2f7dbd6aa99bc30c821a8c2b0aa7155ddada83d5fddf0145e07814871a88d5f58cb359e1 | f1c81f06ea998cc8baa1d9e9f172f5ad84fcd87955d8e2bdd1cdcb0752657b65513233adb594afc86e77fd723dbfaa207f59975becf582b91c7a8640ea14064a | [
[
5.750493,
0,
0
],
[
0,
5.750493,
0
],
[
0,
0,
5.718456
]
] | [
[
0,
-0.000018,
0
],
[
2.875247,
-0.000019,
0
],
[
0,
2.875247,
0
],
[
2.875247,
2.875247,
0
],
[
0,
-0.000014,
2.859228
],
[
2.875247,
-0.000017,
2.859228
],
[
2.875247,
2.875247,
2.859228
],
[
0,
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__28"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_7e08125f78feded0e03e8b803 | 7e08125f78feded0e03e8b80300de0e22b139a2886d6f573bd6f9cf2b6f34e4ab2a70c6152f1f3f5d081e313f5dcfe1c0798a3c304915a567b448c4ee2fee88d | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.834742 | [
[
0,
-0.000116,
0
],
[
0,
0.000024,
0
],
[
0,
0.000091,
0
],
[
0,
-0.000057,
0
],
[
0,
-0.000022,
0
],
[
0,
0.000071,
0
],
[
0,
-0.000093,
0
],
[
0,
0.000001,
0
],
[
0.010803,
0.01... | [
[
-0.0009615188378474346,
0,
0
],
[
0,
-0.0009615188378474346,
0
],
[
0,
0,
-0.003514848035127533
]
] | false | null | null | null | null | null | 0.018398 | 0.009225 | null | CO_210b28b79ec01415ba6d8fcac | 210b28b79ec01415ba6d8fcac26e1ea236ea7ba0fed3cdf0edbed07c5816e89555d72063bc8cd036e25dd6363f05c6c30d710bd07f7d59f651446ada55ca5529 | f119185d9a44887e9ba8cf16d97a30ade9f0a8c7a3b0186ebfee1499d69fb32a2298612041120575ad88a81bd121fed787c707c59581b59e66c00b7f04203903 | [
[
5.775095,
0,
0
],
[
0,
5.775095,
0
],
[
0,
0,
5.686611
]
] | [
[
0,
0.00001,
0
],
[
2.887548,
-0.000007,
0
],
[
0,
2.887548,
0
],
[
2.887548,
2.887548,
0
],
[
0,
0.000004,
2.843306
],
[
2.887548,
-0.000005,
2.843306
],
[
2.887548,
2.887548,
2.843306
],
[
0,
2... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__29"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_85c7771e3653f5de15f53e550 | 85c7771e3653f5de15f53e5500b8aa5501555db2753f2ec4114b6670b9f338743cf4a9afcb5dad7a9b3096755b53ccff980063fbb915cfa7356a86055635d2c0 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.835559 | [
[
0,
-0.000243,
0
],
[
0,
-0.00002,
0
],
[
0,
0.00021,
0
],
[
0,
-0.000014,
0
],
[
0,
-0.000128,
0
],
[
0,
0.000006,
0
],
[
0,
-0.000067,
0
],
[
0,
0.000058,
0
],
[
0.019557,
0.019... | [
[
-0.0006772041567072984,
0,
0
],
[
0,
-0.0006772041567072984,
0
],
[
0,
0,
-0.001586720732735379
]
] | false | null | null | null | null | null | 0.033049 | 0.016562 | null | CO_a06c37198941022539deaa791 | a06c37198941022539deaa79187e4a5fcbde21a7ebd53c6d07f5851d0ab62482f4a1720561e9f2fb331b760d388678d5a70701dc016430e7ee9aa43ede2e196d | e3d16d7c63927e70649b45f361dd0c8fc0d7cbaf3f72a47f85b33a7c823b75c14eb243dd62f7696689ecaa8cb1283a514c22a6ae525b796aa6d23a5c542e6f31 | [
[
5.781875,
0,
0
],
[
0,
5.781875,
0
],
[
0,
0,
5.669423
]
] | [
[
0,
0.00002,
0
],
[
2.890937,
-0.000002,
0
],
[
0,
2.890937,
0
],
[
2.890937,
2.890937,
0
],
[
0,
0.000012,
2.834712
],
[
2.890937,
0.000001,
2.834712
],
[
2.890937,
2.890937,
2.834712
],
[
0,
2.... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__30"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_f4e7b8be1d6dcd80ae552dee9 | f4e7b8be1d6dcd80ae552dee9dad4d2b9becfccf9905f3e32119d6665649c4b255bfd1ecc69040f8c41b3e795be97abfd994a7850107b467cf99d1b06bce7332 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.835831 | [
[
0,
-0.000232,
0
],
[
0,
-0.000025,
0
],
[
0,
0.000203,
0
],
[
0,
-0.000012,
0
],
[
0,
-0.000123,
0
],
[
0,
-0.000006,
0
],
[
0,
-0.000056,
0
],
[
0,
0.000052,
0
],
[
0.019562,
0.... | [
[
0.00003791736326349469,
0,
0
],
[
0,
0.00003791736326349469,
0
],
[
0,
0,
-0.0003332820049525278
]
] | false | null | null | null | null | null | 0.033672 | 0.016872 | null | CO_31dfd4b6e6921bd00513c9087 | 31dfd4b6e6921bd00513c90878b5e717a513aa3928fdead519793d294dc3f64bcc0abb11bebb25c988691179c33823c05661497f65167ac0353c6287a73af824 | 94be4d24a8ad6609a59432ac4cb2c4727c6ca4c768ae276345755e2903be8ac141653200f41e65217052e350e84048aee38574240d544a7f0344c5acd51684fc | [
[
5.78261,
0,
0
],
[
0,
5.78261,
0
],
[
0,
0,
5.662895
]
] | [
[
0,
0.000019,
0
],
[
2.891305,
-0.000001,
0
],
[
0,
2.891305,
0
],
[
2.891305,
2.891305,
0
],
[
0,
0.000012,
2.831448
],
[
2.891305,
0.000003,
2.831448
],
[
2.891305,
2.891305,
2.831448
],
[
0,
2... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__31"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_3206edb7fdb45b8ffce38675a | 3206edb7fdb45b8ffce38675a31a788365291e99c266fad7012165cc3e4cfaf82facb6e076a85f06c81af3a1d1c8a290cb5db9e4c090877f0cebf918d9318d5e | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.836103 | [
[
0,
-0.000178,
0
],
[
0,
-0.000027,
0
],
[
0,
0.000157,
0
],
[
0,
-0.000003,
0
],
[
0,
-0.000102,
0
],
[
0,
-0.000026,
0
],
[
0,
-0.000022,
0
],
[
0,
0.000046,
0
],
[
0.016644,
0.... | [
[
0.00047246718545727,
0,
0
],
[
0,
0.00047246718545727,
0
],
[
0,
0,
0.0003037590974271802
]
] | false | null | null | null | null | null | 0.029068 | 0.014564 | null | CO_1abc539f795e16adfec565ee9 | 1abc539f795e16adfec565ee9d5c7e74b44083afd4afbb3e787af33b8d66ee2b1e0e21bc5cb1147f005ccc9efe68a9f3ad5cf1a121ab99b6c85135f329d0fe69 | b15e6cf2fe49cc78c2de31d8720ff1b9d2da9f22f6aabcb5245e94e35d1674784f2f544fa926b93b65c9a99c0c8c60d5a55e7b16e2b4da4e32a7e2fd6200cb17 | [
[
5.782726,
0,
0
],
[
0,
5.782726,
0
],
[
0,
0,
5.659757
]
] | [
[
0,
0.000015,
0
],
[
2.891363,
0,
0
],
[
0,
2.891363,
0
],
[
2.891363,
2.891363,
0
],
[
0,
0.00001,
2.829878
],
[
2.891363,
0.000003,
2.829878
],
[
2.891363,
2.891363,
2.829878
],
[
0,
2.891363,
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__32"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_49b11e746b723062f5a64288e | 49b11e746b723062f5a64288e4ee5d6fc5602b36f96ee47d9f0bbd14f70ea0d670d9f1bf7da348f863c0a53fed03ff1756d0662824cd923c28be4ca85c1ed6dc | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.836375 | [
[
0,
-0.000046,
0
],
[
0,
-0.000024,
0
],
[
0,
0.000044,
0
],
[
0,
0.000013,
0
],
[
0,
-0.000048,
0
],
[
0,
-0.000061,
0
],
[
0,
0.000044,
0
],
[
0,
0.000029,
0
],
[
0.00894,
0.008... | [
[
0.000788837830835465,
0,
0
],
[
0,
0.000788837830835465,
0
],
[
0,
0,
0.0008395805484448221
]
] | false | null | null | null | null | null | 0.016238 | 0.008137 | null | CO_0544371a36adb28cd314b464b | 0544371a36adb28cd314b464bfa601b1a7511c4702d4c46ecb1f414bb7531d9552c9ace09d7998b3420d6cdc21215b3db37d59343da7171e133df1167b7746d3 | 9447aafe4433dd110b247e2a110e14d34733bdd88f6cf823d77976764a9a31ecfe80107d3d0bf04e82329f213190954556c00bc1787dd6382873f4266daee8b5 | [
[
5.783673,
0,
0
],
[
0,
5.783674,
0
],
[
0,
0,
5.655747
]
] | [
[
0,
0.000006,
0
],
[
2.891837,
-0.000001,
0
],
[
0,
2.891837,
0
],
[
2.891837,
2.891837,
0
],
[
0,
0.000005,
2.827873
],
[
2.891837,
0.000003,
2.827873
],
[
2.891837,
2.891837,
2.827873
],
[
0,
2... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__33"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_b0475fe14fe0d143b32b4f258 | b0475fe14fe0d143b32b4f258c00cde789ff2fa52c9617a7db6dc0b6b9c4700e24b0583b8c0fe21873a565a3efac920441c96d921c2260fd1b560c93c1b2b15b | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.836375 | [
[
0,
0.000064,
0
],
[
0,
-0.000011,
0
],
[
0,
-0.00005,
0
],
[
0,
0.000012,
0
],
[
0,
0.000015,
0
],
[
0,
-0.000061,
0
],
[
0,
0.000072,
0
],
[
0,
-0.000001,
0
],
[
0.002145,
0.002... | [
[
0.0005532159745206808,
0,
0
],
[
0,
0.0005532159745206808,
0
],
[
0,
0,
0.000659589434899908
]
] | false | null | null | null | null | null | 0.004453 | 0.002242 | null | CO_e2f3ad855e8c43ece1f2c865b | e2f3ad855e8c43ece1f2c865bcd49f994899a0f14c51fefda18a2c4c0cac03b812033dc33e0710f017b29d03584c35b682d786d293a0b4931711026e4bed770d | 9448c7a3061c31b79fb9f122a9383cd72cee93f95a5fa496f1816dc9d7a01042429724ffcf3173248b02a98209808c027d8547c3a2645f58e8bcd595495f935d | [
[
5.785213,
0,
0
],
[
0,
5.785213,
0
],
[
0,
0,
5.654208
]
] | [
[
0,
-0.000002,
0
],
[
2.892607,
-0.000002,
0
],
[
0,
2.892607,
0
],
[
2.892607,
2.892607,
0
],
[
0,
0.000001,
2.827104
],
[
2.892607,
0.000003,
2.827104
],
[
2.892607,
2.892607,
2.827104
],
[
0,
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__34"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_9c9953f68eb14b4d38a9caad9 | 9c9953f68eb14b4d38a9caad9869d1d33c14e06864f9dcca880b0d936a4282e7a83c8ac9a4413284ac0d2dff9b0dbe6f79d41d254e43b3ac6c58a269e4b9b30d | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.836375 | [
[
0,
0.000089,
0
],
[
0,
-0.000003,
0
],
[
0,
-0.000072,
0
],
[
0,
0.000008,
0
],
[
0,
0.000034,
0
],
[
0,
-0.000045,
0
],
[
0,
0.000065,
0
],
[
0,
-0.000011,
0
],
[
-0.000445,
-0.... | [
[
0.00014577944756360972,
0,
0
],
[
0,
0.00014577944756360972,
0
],
[
0,
0,
0.00018354477546505212
]
] | false | null | null | null | null | null | 0.000611 | 0.000311 | null | CO_f2d72356e0b44dbbeb31db807 | f2d72356e0b44dbbeb31db80758c79fe9ade2a485936d8517b818fde0d5cc5f08180dfc2e39070ee2d8895444c43ff8bff7194b93c9883ffd23f381b6f6373f6 | f24822fc1db2b6cc2a48ab6557b7b657c7097f6f96010097b38b8a9b623aaa259650805e4ba5be3da9d0f72c3657fe8579d16eac76c32e9797e0725c30bb0cdb | [
[
5.786252,
0,
0
],
[
0,
5.786252,
0
],
[
0,
0,
5.654811
]
] | [
[
0,
-0.000004,
0
],
[
2.893126,
-0.000002,
0
],
[
0,
2.893126,
0
],
[
2.893126,
2.893126,
0
],
[
0,
0,
2.827405
],
[
2.893126,
0.000001,
2.827405
],
[
2.893126,
2.893126,
2.827405
],
[
0,
2.89312... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__35"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_83f78a91685b695f870b9b992 | 83f78a91685b695f870b9b992d866da95c0b6477690fe9334102289c66a0e6ad2cbef7400bf63692f30025c1275ed2464f98dddb961ca6599e12ebbda3f1f073 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.836375 | [
[
0,
0.000062,
0
],
[
0,
-0.000006,
0
],
[
0,
-0.000049,
0
],
[
0,
0.000019,
0
],
[
0,
0.000011,
0
],
[
0,
-0.000048,
0
],
[
0,
0.000063,
0
],
[
0,
0.000007,
0
],
[
-0.000204,
-0.0... | [
[
0.000012199249275283301,
0,
0
],
[
0,
0.000012199249275283301,
0
],
[
0,
0,
0.00001779717318515356
]
] | false | null | null | null | null | null | 0.000308 | 0.000164 | null | CO_94694da4adf4f453fe19a444e | 94694da4adf4f453fe19a444e0551d41004b320b994db3377ce723de968892e514f65835266752c02607556ca9c94262937399bbaf826e7f02c50fd21ad5bb40 | bcdfb3dbcf2978fc98f049114c6a8ec742d00696ca1669356cf15f3e3907df889b9d1955254c2213c69b6845bbd04c3ed8c5324fbc26475afaafffc6891a0465 | [
[
5.786437,
0,
0
],
[
0,
5.786437,
0
],
[
0,
0,
5.65531
]
] | [
[
0,
-0.000003,
0
],
[
2.893218,
-0.000003,
0
],
[
0,
2.893218,
0
],
[
2.893218,
2.893218,
0
],
[
0,
0,
2.827655
],
[
2.893218,
0.000001,
2.827655
],
[
2.893218,
2.893218,
2.827655
],
[
0,
2.89321... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__36"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_989dd63e25fb09ec9d8b75319 | 989dd63e25fb09ec9d8b753190c9accc550876a7ab80dfbbad3281aa39ec54986d350d79850a06515d357b511746562b317ee0b90185d8ea76d09b5317d5b293 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.955833 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.010948,
0.010948,
0.021156
],
[
-0.010948,
0.010948,
... | [
[
-0.0032828824808816682,
0,
0
],
[
0,
-0.0032828824808816682,
0
],
[
0,
0,
-0.004722219918160381
]
] | false | null | null | null | null | null | 0.026216 | 0.013108 | null | CO_0b5400b2b2ad77dade68dad83 | 0b5400b2b2ad77dade68dad83a8a475bb9c97ba8d7e09189d0583476a69ae3254e2f9c21ff9164a3edb9715255f644bdda0b7182ed2b338f3ac9501c910beca2 | acc7918525f6790ebc81a94d76a900b6b7a97b7cb8e69692a443b23f0bf864b7a5f70a2e1e9cc9d7068c87c954bc41dfc7443aa89d9c58ce4adda5d8f6d1ef1b | [
[
5.654505,
0,
0
],
[
0,
5.654505,
0
],
[
0,
0,
5.93474
]
] | [
[
0,
0,
0
],
[
0,
0,
2.96737
],
[
2.827253,
2.827253,
2.96737
],
[
2.827253,
0,
0
],
[
2.827253,
2.827253,
0
],
[
0,
2.827253,
0
],
[
2.827253,
0,
2.96737
],
[
0,
2.827253,
2.96737
],
[
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__37"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_5b1294c5e0a8e943246fb8051 | 5b1294c5e0a8e943246fb805144083297474078ed1ad827b54a1f65f2e8eccf794c3bc640e5b4f16da24ff0f199a5cdb90d092b90b2c5068314c12297d8b8726 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.956922 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.008164,
0.008164,
0.019953
],
[
-0.008164,
0.008164,
... | [
[
-0.001531432892974217,
0,
0
],
[
0,
-0.001531432892974217,
0
],
[
0,
0,
-0.0030803944255563577
]
] | false | null | null | null | null | null | 0.023053 | 0.011526 | null | CO_24688693b60a16b0db2ea8a79 | 24688693b60a16b0db2ea8a792432a568386bf4390804c8a6c6dd2e4422c64569729875b86fdeefef2121721b2cc6990bacf8b1d8deb237fa2bc20b1590f34a9 | a3720556d918bb548b178d88740dbff7c4ccd60a97bd8c279e89dc509f51eed2b7b2d6f58a9ed50c26e4c631ac3bf4beb3205b5ad04b27c5158097422c62ba49 | [
[
5.651473,
0,
0
],
[
0,
5.651473,
0
],
[
0,
0,
5.930162
]
] | [
[
0,
0,
0
],
[
0,
0,
2.965081
],
[
2.825736,
2.825736,
2.965081
],
[
2.825736,
0,
0
],
[
2.825736,
2.825736,
0
],
[
0,
2.825736,
0
],
[
2.825736,
0,
2.965081
],
[
0,
2.825736,
2.965081
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__38"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_5f8235e4d625d99187bfcf673 | 5f8235e4d625d99187bfcf6732c195ecd0471c94b6a98c51fac678dcdfab1d1724e848b83b1b156a52db4707e7cf68c4f99c9fd79614ca7e35fe493e3f81fa1f | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.957466 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.003737,
0.003737,
0.016018
],
[
-0.003737,
0.003737,
... | [
[
0.0007821660511494201,
0,
0
],
[
0,
0.0007821660511494201,
0
],
[
0,
0,
-0.0008323415428593709
]
] | false | null | null | null | null | null | 0.016867 | 0.008434 | null | CO_0a720fe741acc33aeb0e09c98 | 0a720fe741acc33aeb0e09c98fac21ce6019b6ad64842465a22d73b283e237d284103eeaef5a5477a54613d80b52902b6d25503eeb9f69e1de6491da70efdb9c | 85778c54180b005f653d91b48d3b19a3864cfa069caf54e44928736a96b4b9d750ca7ade5e1ce7a5d11e58b53f635fbd8d61306c2f873b35e1c8f1c9716475f2 | [
[
5.647964,
0,
0
],
[
0,
5.647964,
0
],
[
0,
0,
5.922879
]
] | [
[
0,
0,
0
],
[
0,
0,
2.961439
],
[
2.823982,
2.823982,
2.961439
],
[
2.823982,
0,
0
],
[
2.823982,
2.823982,
0
],
[
0,
2.823982,
0
],
[
2.823982,
0,
2.961439
],
[
0,
2.823982,
2.961439
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__39"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_ccfcc1fcc1b9f7e6ba2e0791d | ccfcc1fcc1b9f7e6ba2e0791d5e9adb520eb607ac2493bf0ddb391958baf35e0188389aa69ad5e5fbacda98060235bc5e612794390c3b9a9cdfddbbf79be9001 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.957466 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.002723,
0.002723,
0.013493
],
[
-0.002723,
0.002723,
... | [
[
0.0008933124278051585,
0,
0
],
[
0,
0.0008933124278051585,
0
],
[
0,
0,
-0.0006344503376145081
]
] | false | null | null | null | null | null | 0.014032 | 0.007016 | null | CO_bcb2fcaa596509b8f0eaa0d5c | bcb2fcaa596509b8f0eaa0d5c1a992af911bfb96f887db205ac5a887eaffedccd1e3f30ef93a78f23f3773d5cf1717606192c3d06991e2d48b6bde7a3d596a97 | bf0a8f37a0020dd12df6ee6e2fb5a18b758e4c4be060b738373c9c34772b559583fe77d238740a6efac5d279fb52e01fc508cdf3ad406bc6497065bdd0fd3e43 | [
[
5.64828,
0,
0
],
[
0,
5.64828,
0
],
[
0,
0,
5.921176
]
] | [
[
0,
0,
0
],
[
0,
0,
2.960588
],
[
2.82414,
2.82414,
2.960588
],
[
2.82414,
0,
0
],
[
2.82414,
2.82414,
0
],
[
0,
2.82414,
0
],
[
2.82414,
0,
2.960588
],
[
0,
2.82414,
2.960588
],
[
1.... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__40"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_f17354f75c47ac9e878e26367 | f17354f75c47ac9e878e26367a02240d7a41e7b4251fcbe0830be71fb06c028e60feea3cceac0a428ac0ceeef7b89efdfd3d71cef37fdef0382c6d88bcd3da38 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.95801 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.003534,
-0.003534,
-0.005347
],
[
0.003534,
-0.003534,
... | [
[
0.0007559999049023405,
0,
0
],
[
0,
0.0007559999049023405,
0
],
[
0,
0,
0.00001599271303449894
]
] | false | null | null | null | null | null | 0.007319 | 0.00366 | null | CO_733374a3f0767cca58089fae0 | 733374a3f0767cca58089fae0d9fd081737f19692eead8f1b462d0d6255da71a8d36bb7c7308e06d3ce0afa66cb9d9825f96431e3ce76d2ead6c0aa5a6e5c1e0 | 0cb440ca93939e45f5d2af1b98988d8fbeb70ebbe5dd69b1b4a85a134fd4f296fb07f261cceafecb50804786a7c615fe610abdf07a942536c5535e7ccf85cfd3 | [
[
5.652798,
0,
0
],
[
0,
5.652798,
0
],
[
0,
0,
5.909597
]
] | [
[
0,
0,
0
],
[
0,
0,
2.954799
],
[
2.826399,
2.826399,
2.954799
],
[
2.826399,
0,
0
],
[
2.826399,
2.826399,
0
],
[
0,
2.826399,
0
],
[
2.826399,
0,
2.954799
],
[
0,
2.826399,
2.954799
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__41"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_0d795e75ae5094683f4affb37 | 0d795e75ae5094683f4affb37bf10dd2012e9db940363ed1a5b7df4d599a75a45577cb936b22b031ac5ce91959aa3c7743a818983877f2623dbcbef7ce46a299 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.95801 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.004143,
-0.004143,
-0.00922
],
[
0.004143,
-0.004143,
... | [
[
0.0003404098347786959,
0,
0
],
[
0,
0.0003404098347786959,
0
],
[
0,
0,
-0.00013706392880902702
]
] | false | null | null | null | null | null | 0.010924 | 0.005462 | null | CO_aa0a5e14a477232ec3c4fd2d4 | aa0a5e14a477232ec3c4fd2d469c7c100c5f21c18a028ccef5d97a7e306ea50dfd198702157e137053c8152f3c186cac35673b0d9391e37b84f0ec9e64fc6c21 | 273dcdcc5a2a6c3a42f46b952c3a5d21bc7b5d0c768a3041675dc167fe9701fe2ca1cf17a22c74bf6efa83d3a4a4f97dfe0423f4715d60f9dda793629a429c7e | [
[
5.654808,
0,
0
],
[
0,
5.654808,
0
],
[
0,
0,
5.907084
]
] | [
[
0,
0,
0
],
[
0,
0,
2.953542
],
[
2.827404,
2.827404,
2.953542
],
[
2.827404,
0,
0
],
[
2.827404,
2.827404,
0
],
[
0,
2.827404,
0
],
[
2.827404,
0,
2.953542
],
[
0,
2.827404,
2.953542
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__42"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_4ecf57e468e1c128238f425eb | 4ecf57e468e1c128238f425eb83afe9bdebffc1e6971685c9747545ebd136cd39e84687cf37e50514d4178b4382a3e860839df92d05edacbe2dfe875e0e88f57 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.95801 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.003506,
-0.003506,
-0.009371
],
[
0.003506,
-0.003506,
... | [
[
0.000026993145892513948,
0,
0
],
[
0,
0.000026993145892513948,
0
],
[
0,
0,
-0.00030211152304797964
]
] | false | null | null | null | null | null | 0.010602 | 0.005301 | null | CO_2a6fc54fa8546e6c5802b821a | 2a6fc54fa8546e6c5802b821a9d07f06c5e40e874c34845f6038a14409d40fb4ab4d0ec3037af6dc2b89eac1b8f6a4133933184f295795744853834b2fa3747b | a75dee50307235aeda5e16bb5d965206163fb0ded95e4a3b1bee85b0a46c79e27cf4919a39d42dc509d8b7f598c231baab81272685624d12e78625c3e7097757 | [
[
5.656048,
0,
0
],
[
0,
5.656048,
0
],
[
0,
0,
5.90596
]
] | [
[
0,
0,
0
],
[
0,
0,
2.95298
],
[
2.828024,
2.828024,
2.95298
],
[
2.828024,
0,
0
],
[
2.828024,
2.828024,
0
],
[
0,
2.828024,
0
],
[
2.828024,
0,
2.95298
],
[
0,
2.828024,
2.95298
],
[
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__43"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_41de76aef6f479f443e52ce64 | 41de76aef6f479f443e52ce6446e4b8cd7e5547c9272e69b45a342f5caeeb607e2600922cbc3794635befc5ec8e86964bbabe93abc70c80e2f7160ff4443a7be | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.95801 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00225,
-0.00225,
-0.007653
],
[
0.00225,
-0.00225,
... | [
[
-0.0001735262976740887,
0,
0
],
[
0,
-0.0001735262976740887,
0
],
[
0,
0,
-0.00036986132797932477
]
] | false | null | null | null | null | null | 0.008288 | 0.004144 | null | CO_c51cbb4194843f32f9a7c0ece | c51cbb4194843f32f9a7c0ecede8adb9e6becd629d320f57be0122b4b86e173b4d5986f5bc0222f75dd687b49501490fe69c96d16161d10fee6a4bf9cf2752d0 | f3692a52340c57b79244e2b7560f1e43daa0335f369063d102d942ac155486d1e1d43fb63870df3b66bbcd10a0827efd2409b2746e04ce1f77bd1b6f36052cfe | [
[
5.65704,
0,
0
],
[
0,
5.65704,
0
],
[
0,
0,
5.904697
]
] | [
[
0,
0,
0
],
[
0,
0,
2.952348
],
[
2.82852,
2.82852,
2.952348
],
[
2.82852,
0,
0
],
[
2.82852,
2.82852,
0
],
[
0,
2.82852,
0
],
[
2.82852,
0,
2.952348
],
[
0,
2.82852,
2.952348
],
[
1.... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__44"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_9b9c6943541e4e3ec29a6c110 | 9b9c6943541e4e3ec29a6c1103fc07ef3569cda70353da1efbddce4af681e9408e1bb17b93d166dc2901692686ccecc835281802d214d41cbb7eebf9b8d8079b | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.958282 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.000246,
-0.000246,
-0.003831
],
[
0.000246,
-0.000246,
... | [
[
-0.0002503162684758686,
0,
0
],
[
0,
-0.0002503162684758686,
0
],
[
0,
0,
-0.00028974240378549273
]
] | false | null | null | null | null | null | 0.003847 | 0.001923 | null | CO_72cd237e3fc00b9e0c24c37ac | 72cd237e3fc00b9e0c24c37ac6b5af8ae3849d54037af9aae32cbc722060dbe24811a4a8891f06a19dad2335fca8e3ec3d4b17dff1de19ab407594558a8ba982 | 5aae9796d1a902b02fb3bc5ccd3356eefe6d3ad0b547aa27850afeb920315c37dfb6d0a9efbc9a71b6208157831d258d951f67e176e74712c807544eab2be6d8 | [
[
5.657993,
0,
0
],
[
0,
5.657993,
0
],
[
0,
0,
5.902653
]
] | [
[
0,
0,
0
],
[
0,
0,
2.951327
],
[
2.828997,
2.828997,
2.951327
],
[
2.828997,
0,
0
],
[
2.828997,
2.828997,
0
],
[
0,
2.828997,
0
],
[
2.828997,
0,
2.951327
],
[
0,
2.828997,
2.951327
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__45"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_f0fea81eed5363c30372814bf | f0fea81eed5363c30372814bf43307bd6bdf8315f3376215986bb25ec53619d08135fa4df22dfcbc6d4500703cd882e53fc1f9f4be99bd505332fd1a71c4991b | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.958282 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.000785,
0.000785,
-0.000987
],
[
-0.000785,
0.000785,
... | [
[
-0.00012718985305184397,
0,
0
],
[
0,
-0.00012718985305184397,
0
],
[
0,
0,
-0.00011035823704248634
]
] | false | null | null | null | null | null | 0.001485 | 0.000743 | null | CO_af42beda56c8fb1e1dadf1bc8 | af42beda56c8fb1e1dadf1bc8c9ac773e4c260859a48bb5e77141fc8a3aa7b135c47a06a5bbde29dc8e1df4172792bf7cc22b6e4cb00e5db67b675af8d8550c8 | 36a686d9ff5f43f2075a36a4e3765d70308fc75ad89c319408ddf3268066cf672d2ee382d53c97c4e62c04a599ea91735b4de86014db7fee9d287c3bd665bde0 | [
[
5.658125,
0,
0
],
[
0,
5.658125,
0
],
[
0,
0,
5.901416
]
] | [
[
0,
0,
0
],
[
0,
0,
2.950708
],
[
2.829062,
2.829062,
2.950708
],
[
2.829062,
0,
0
],
[
2.829062,
2.829062,
0
],
[
0,
2.829062,
0
],
[
2.829062,
0,
2.950708
],
[
0,
2.829062,
2.950708
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__46"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_9acd371090140679501d7bbad | 9acd371090140679501d7bbad60aa5793ffa2869ddca676d82f347862d99ee1adca38f0c7d138467d9b70c08bd0794f1f75151fb52905ae57ea7754d1d3d02b4 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,194.958282 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.000742,
0.000742,
-0.000295
],
[
-0.000742,
0.000742,
... | [
[
-0.000020327153889261337,
0,
0
],
[
0,
-0.000020327153889261337,
0
],
[
0,
0,
-0.000014716012451079822
]
] | false | null | null | null | null | null | 0.00109 | 0.000545 | null | CO_be473ddaae73c71ac07214480 | be473ddaae73c71ac07214480eccfa319a7f3093a3859b0cd29cdc9dc85073c69533568561ba3dc662c384cebddfcf8f71b624c5deb37d183b2eba5530dc525a | a48d6452a807c470688d452bd2fa5edc6734f871e3706bfc1b67968fa2949bb0cdaa515ae492eb0d66a75ac118b11f1a02b69e445d628eb049091b0e0ad43449 | [
[
5.657916,
0,
0
],
[
0,
5.657916,
0
],
[
0,
0,
5.901218
]
] | [
[
0,
0,
0
],
[
0,
0,
2.950609
],
[
2.828958,
2.828958,
2.950609
],
[
2.828958,
0,
0
],
[
2.828958,
2.828958,
0
],
[
0,
2.828958,
0
],
[
2.828958,
0,
2.950609
],
[
0,
2.828958,
2.950609
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__47"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_48e5c01811cbf56b3283bb8b9 | 48e5c01811cbf56b3283bb8b9a8142c7659285574fc8945780769c93e386f3f1159c0cfdaf9baff96734603466fad652f226a68c68b29e95f49596ff3b11be36 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,195.267948 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.028316,
0.028316,
0.028316
],
[
-0.028316,
0.028316,
... | [
[
-0.002157519440713504,
0,
0
],
[
0,
-0.002157519440713504,
0
],
[
0,
0,
-0.002157519440713504
]
] | false | null | null | null | null | null | 0.049045 | 0.024522 | null | CO_3101453225eb352546f78c383 | 3101453225eb352546f78c383520abd2c72a061d28f0f9011ec797a0afbf39fcb581943e9b0a5129b667cf521eb787214e8e2644c08680ce6c8b637e5a0ba4a2 | 53a94e9828e42bc20f0a453723a0830ca1335e034032d09f9f799eac8ae1d11dc66394bd14c2ef31fa2a1a9d96da6857f12efe9ce1c12221414549ba60614961 | [
[
5.74207,
0,
0
],
[
0,
5.74207,
0
],
[
0,
0,
5.74207
]
] | [
[
2.871035,
2.871035,
0
],
[
2.871035,
0,
2.871035
],
[
0,
2.871035,
2.871035
],
[
0,
0,
0
],
[
2.871035,
0,
0
],
[
0,
2.871035,
0
],
[
0,
0,
2.871035
],
[
2.871035,
2.871035,
2.871035
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__48"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_50dd0c79389315f3e294912a9 | 50dd0c79389315f3e294912a9dd0e2907eb7e8fc68a6061c4f1560e04e21a2f78ff7d3473036eaec44ccda69dab251b73d4cc226e6e39e2dfd1b124cf5256671 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,195.268492 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.026113,
0.026113,
0.026113
],
[
-0.026113,
0.026113,
... | [
[
-0.0011764782346114148,
0,
0
],
[
0,
-0.0011764782346114148,
0
],
[
0,
0,
-0.0011764782346114148
]
] | false | null | null | null | null | null | 0.045229 | 0.022615 | null | CO_f8a51387960c9ec1c9acdf4e3 | f8a51387960c9ec1c9acdf4e32be91806685df24a92c041a11d9e912f052742e0e93ee8097906482795283f57fb9236c23809a1c7bcaf66927ef089b4eecc8d7 | 26d14c0ba3d33f752c096a9393ab5d7a3abe6fa07dba4acde9b5cc7ac562a0ef085a9681dc22525331cd5fe580beecd8fe5165b800d8ab12e1a99f7ef8d48941 | [
[
5.740046,
0,
0
],
[
0,
5.740046,
0
],
[
0,
0,
5.740046
]
] | [
[
2.870023,
2.870023,
0
],
[
2.870023,
0,
2.870023
],
[
0,
2.870023,
2.870023
],
[
0,
0,
0
],
[
2.870023,
0,
0
],
[
0,
2.870023,
0
],
[
0,
0,
2.870023
],
[
2.870023,
2.870023,
2.870023
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__49"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_3c7cd3e7307f1a86dcb23d22f | 3c7cd3e7307f1a86dcb23d22ff931a9f207ab8b13a046dea9107509c66cbe63469b11a228c32ae404aa18363f05b27622332b5d7bf1c2876e8b2642e2173aa73 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,195.269036 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.018222,
0.018222,
0.018222
],
[
-0.018222,
0.018222,
... | [
[
0.0006652844313816945,
0,
0
],
[
0,
0.0006652844313816945,
0
],
[
0,
0,
0.0006652844313816945
]
] | false | null | null | null | null | null | 0.031561 | 0.015781 | null | CO_b67e6a866d57162446575f7a3 | b67e6a866d57162446575f7a31b0cf2cb48cb14c703f08db0e3cdc6e3f0b6f9ed2a3f8c6fd4776e8e804d94a58f782094f39501eb3f6f191c6c1ae8b3c2eba31 | b8990b628a6b847485cf9f512f97270a5d59ee966c6f1877a9b3433ce185f50ce4492a30f82cb6999963e00c081e115d5136c4180ad1618b148a309a96df928c | [
[
5.736225,
0,
0
],
[
0,
5.736225,
0
],
[
0,
0,
5.736225
]
] | [
[
2.868113,
2.868113,
0
],
[
2.868113,
0,
2.868113
],
[
0,
2.868113,
2.868113
],
[
0,
0,
0
],
[
2.868113,
0,
0
],
[
0,
2.868113,
0
],
[
0,
0,
2.868113
],
[
2.868113,
2.868113,
2.868113
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__50"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_ecce8301a2d898bd67ea5e557 | ecce8301a2d898bd67ea5e55708198a0f3d5649002a24586c52a7905ec255bfeb9f2feb3472e9be3744aede22ef34de49ad2635da871077774a723ad7c62e3b6 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,195.269308 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.014083,
0.014083,
0.014083
],
[
-0.014083,
0.014083,
... | [
[
0.0007836633789512028,
0,
0
],
[
0,
0.0007836633789512028,
0
],
[
0,
0,
0.0007836633789512028
]
] | false | null | null | null | null | null | 0.024392 | 0.012196 | null | CO_5beaeb7ef0f06443882a245ef | 5beaeb7ef0f06443882a245ef8e84a7bbf0bb3bb835734765c7b94fd7edcc6094d69d3e45d033ab22c8dcc5b489df05498763c1579108e6d0029a2dac833843b | 37de751a25e7065a11bfe83295c2747fdbb736c451853c09ce7c14d8c1911a9a22882c1821bcf6206081b401d1275e7d4cdf336456ed92d47e2ad07b374d07d9 | [
[
5.73592,
0,
0
],
[
0,
5.73592,
0
],
[
0,
0,
5.73592
]
] | [
[
2.86796,
2.86796,
0
],
[
2.86796,
0,
2.86796
],
[
0,
2.86796,
2.86796
],
[
0,
0,
0
],
[
2.86796,
0,
0
],
[
0,
2.86796,
0
],
[
0,
0,
2.86796
],
[
2.86796,
2.86796,
2.86796
],
[
1.4022... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__51"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_afcc64b16595d25233ee1e3c1 | afcc64b16595d25233ee1e3c142ef13f8026adce2bc82c07f37b0094fd24ee0bfcce68163139989c2e3fcc07df23a5d73ca3765e2318b81a624536a63942f23e | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,195.269581 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.001543,
0.001543,
0.001543
],
[
-0.001543,
0.001543,
... | [
[
0.00042411792652268876,
0,
0
],
[
0,
0.00042411792652268876,
0
],
[
0,
0,
0.00042411792652268876
]
] | false | null | null | null | null | null | 0.002673 | 0.001336 | null | CO_7576a87e61403e56adae87990 | 7576a87e61403e56adae8799052ff7e1d832da0fac60cc525e8b9bb8dbb129cd0679dde7a8a46bb5c64bea057ec3d97a2bd5f795c1dbf81a5353865f4d06cc02 | 4dba5f2e7590799f9e347d3c3b341589d78288488bd5f4c4e3932faf9edccff89a0d7814e2d76ea9724b4460d1ecad511e6852babb7aa19e600989d509dcb39d | [
[
5.736447,
0,
0
],
[
0,
5.736447,
0
],
[
0,
0,
5.736447
]
] | [
[
2.868223,
2.868223,
0
],
[
2.868223,
0,
2.868223
],
[
0,
2.868223,
2.868223
],
[
0,
0,
0
],
[
2.868223,
0,
0
],
[
0,
2.868223,
0
],
[
0,
0,
2.868223
],
[
2.868223,
2.868223,
2.868223
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__52"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_ebaaef9ba82914892be5cf947 | ebaaef9ba82914892be5cf9473e70bf6899f0d2442e756c1be2d38b437816b1064142e745064e82c0a5debef3a8df0df58b21670a257ecf1233d323de61e0662 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,195.269581 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0002,
-0.0002,
-0.0002
],
[
0.0002,
-0.0002,
-0.000... | [
[
0.00010252663956649994,
0,
0
],
[
0,
0.00010252663956649994,
0
],
[
0,
0,
0.00010252663956649994
]
] | false | null | null | null | null | null | 0.000346 | 0.000173 | null | CO_16d3b95ee44f27fa2ead0ebb0 | 16d3b95ee44f27fa2ead0ebb0cefde79b611ae53b62774c161c476afc76998060a545153b77937d8de43ce2caef91f380c0378037a90dc1e54086194232b0308 | 8beaf3e1b5598935a2cf440264ae542b35ad1615f2014caac4d83ea0457555f15e457ecb76da726323765b263e3eb6a28e0382af3fb3a3a5d38e72a27b264249 | [
[
5.737062,
0,
0
],
[
0,
5.737062,
0
],
[
0,
0,
5.737062
]
] | [
[
2.868531,
2.868531,
0
],
[
2.868531,
0,
2.868531
],
[
0,
2.868531,
2.868531
],
[
0,
0,
0
],
[
2.868531,
0,
0
],
[
0,
2.868531,
0
],
[
0,
0,
2.868531
],
[
2.868531,
2.868531,
2.868531
],
... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__53"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_7cf20c30245baa2e95056d7d0 | 7cf20c30245baa2e95056d7d088c5279401c82dc2b027af86c7168244a740c8f19880ddd0b9736af25bdc2318d4ce1cc047c3ab38a8a85489c379850f015fa41 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -44,195.269581 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00006,
-0.00006,
-0.00006
],
[
0.00006,
-0.00006,
-... | [
[
0.000004077341902061676,
0,
0
],
[
0,
0.000004077341902061676,
0
],
[
0,
0,
0.000004077341902061676
]
] | false | null | null | null | null | null | 0.000104 | 0.000052 | null | CO_5dcbf266036feb33d4bc51061 | 5dcbf266036feb33d4bc510614d4ffb5dd95802f86d46e608c68d60c8d63d957434275ee99714c6b3642ff7a02ffcf0ec0c7f1510bfe575e18842b82da4086e2 | 3d7804008c64935da61c6e66d238012be364713d8e02b57efa9f9fc6386a4ec7ba1a06666fb3d9e40aa515d747bf8ceddfff5b8240b9c4b180e7396d7cfc5d27 | [
[
5.73726,
0,
0
],
[
0,
5.73726,
0
],
[
0,
0,
5.73726
]
] | [
[
2.86863,
2.86863,
0
],
[
2.86863,
0,
2.86863
],
[
0,
2.86863,
2.86863
],
[
0,
0,
0
],
[
2.86863,
0,
0
],
[
0,
2.86863,
0
],
[
0,
0,
2.86863
],
[
2.86863,
2.86863,
2.86863
],
[
1.4039... | [
true,
true,
true
] | Al3Fe13 | Al3Fe13 | A13B3 | [
"Al",
"Fe"
] | [
0.1875,
0.8125
] | [
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__54"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_17839c7adeb02722455af124d | 17839c7adeb02722455af124d8ab04dc91ef8b782fc37a8742d87b65e91501f2caf40bba387940ffceed4ee4a271a2fcaf17febf19f879de5783daced81d87e1 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.514124 | [
[
0.000822,
-0.000322,
-0.000322
],
[
-0.000887,
-0.00028,
-0.00028
],
[
0.000734,
0.000343,
-0.000279
],
[
0.000734,
-0.000279,
0.000343
],
[
-0.000402,
0.000179,
-0.000172
],
[
-0.000402,
-0.000172,
0.000179
],
[
-... | [
[
0.00038578084833583014,
5.2437250011666465e-8,
5.2437250011666465e-8
],
[
5.2437250011666465e-8,
0.0003850991640856785,
-5.2437250011666465e-8
],
[
5.2437250011666465e-8,
-5.2437250011666465e-8,
0.0003850991640856785
]
] | false | null | null | null | null | null | 0.028066 | 0.014255 | null | CO_0bb2623b2b3e63452c7494462 | 0bb2623b2b3e63452c749446231ce2d0c28b0f58b4ff03b6d06e7382f85e00145e1002423a39d4084b373cfb1252a9a5baa27cb9ec93cf565fd91d3f763d13ca | 8ee466a4de99281a113b48f8e24ebb8b585ac04d0646905f60588d5677891b85ac62e373600e0869c11dac2878b66b5745f998a981e7bbdbd065acf94b262e8b | [
[
5.75599,
0,
0
],
[
0,
5.75599,
0
],
[
0,
0,
5.75599
]
] | [
[
-0.000082,
0.000032,
0.000032
],
[
2.878053,
0.000032,
0.000032
],
[
-0.000083,
2.877938,
0.000032
],
[
-0.000083,
0.000032,
2.877938
],
[
2.878053,
2.877995,
0.000017
],
[
2.878053,
0.000017,
2.877995
],
[
2.87805... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__55"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_1562211a4c7f374efa8fb46b3 | 1562211a4c7f374efa8fb46b382f051c6a66d0736d8ba70cd163fbc3745fa3654da30c8929cbff0116abde94e0d5a4845494e6148f0b39f89f268e9496dcee49 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.514124 | [
[
0.000728,
-0.000287,
-0.000287
],
[
-0.000788,
-0.000254,
-0.000254
],
[
0.000662,
0.000304,
-0.000253
],
[
0.000662,
-0.000253,
0.000304
],
[
-0.000362,
0.000163,
-0.000154
],
[
-0.000362,
-0.000154,
0.000163
],
[
... | [
[
0.00019634035249247462,
5.242733043857801e-8,
5.242733043857801e-8
],
[
5.242733043857801e-8,
0.0001957112245272117,
0
],
[
5.242733043857801e-8,
0,
0.0001957112245272117
]
] | false | null | null | null | null | null | 0.024817 | 0.01261 | null | CO_6504c24f81773164b267454dc | 6504c24f81773164b267454dcfa30d839d62083930668d2506ea2dc91636a08eb556db7340938db2a89c78066c12b5505e1f553d41d024073f7bc7de799850bc | 7546fcedbbd801fe2ae910b5b4371d327cbea27972508232f5a356a1caaa654fa5e09f76a4c36d437aba468b44f3e4088b08423e8c91adeaa3a8a8f812e13e36 | [
[
5.756353,
0,
0
],
[
0,
5.756353,
0
],
[
0,
0,
5.756353
]
] | [
[
-0.000073,
0.000028,
0.000028
],
[
2.878234,
0.000029,
0.000029
],
[
-0.000075,
2.878119,
0.000029
],
[
-0.000075,
0.000029,
2.878119
],
[
2.878234,
2.878176,
0.000015
],
[
2.878234,
0.000015,
2.878176
],
[
2.87823... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__56"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_8156d77bd2741bcfc86cda32a | 8156d77bd2741bcfc86cda32a3e2aaa8eb63e0a3d6ca015bb54437b3dc24b6c483d3ba847d93329b2fb6565a30b0a697689f14fd481aa92f45a01d9f0201a4e5 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.514396 | [
[
0.000242,
-0.000099,
-0.000099
],
[
-0.000264,
-0.000114,
-0.000114
],
[
0.000292,
0.000102,
-0.000115
],
[
0.000292,
-0.000115,
0.000102
],
[
-0.000198,
0.000089,
-0.000068
],
[
-0.000198,
-0.000068,
0.000089
],
[
... | [
[
-0.0004880468149012695,
-1.0478729251771756e-7,
-1.0478729251771756e-7
],
[
-1.0478729251771756e-7,
-0.0004880992085475284,
5.239364625885878e-8
],
[
-1.0478729251771756e-7,
5.239364625885878e-8,
-0.0004880992085475284
]
] | false | null | null | null | null | null | 0.007685 | 0.003957 | null | CO_94200ac7a44c8e82c15a43cf6 | 94200ac7a44c8e82c15a43cf6a338a3caf30d93e98ce81d219975ead78b2274c105fc400a80af389a0d4e43228d58f7b70f6f782c77b5998af67b4258acd24b4 | 9a52e1df50fb5e35161f66017741563f85bacce2920a4efdf09632a5b6001b0355cb22f82d678c62dae00c3e72735d7c92301168fa60603334452381524f7f8a | [
[
5.757589,
0.000001,
0.000001
],
[
0.000001,
5.757585,
0
],
[
0.000001,
0,
5.757585
]
] | [
[
-0.000027,
0.00001,
0.00001
],
[
2.878794,
0.000013,
0.000013
],
[
-0.000033,
2.878792,
0.000013
],
[
-0.000033,
0.000013,
2.878792
],
[
2.878795,
2.878793,
0.000005
],
[
2.878795,
0.000005,
2.878793
],
[
2.878795,... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__57"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_a43e26796fdc62d25fb89e2ee | a43e26796fdc62d25fb89e2eee9a45074e548f07dfdcc498d949f823ead2b98c6f84f2124326ba08a5ceb79fc77c260041687e276d20e305c7308cf247aa2e27 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.514396 | [
[
0.000121,
-0.000047,
-0.000047
],
[
-0.000135,
-0.000069,
-0.000069
],
[
0.000189,
0.000049,
-0.00007
],
[
0.000189,
-0.00007,
0.000049
],
[
-0.000135,
0.00005,
-0.000022
],
[
-0.000135,
-0.000022,
0.00005
],
[
-0.... | [
[
-0.0004045250375886441,
-1.0479923253591816e-7,
-1.0479923253591816e-7
],
[
-1.0479923253591816e-7,
-0.00040442023835610813,
5.239961626795908e-8
],
[
-1.0479923253591816e-7,
5.239961626795908e-8,
-0.00040442023835610813
]
] | false | null | null | null | null | null | 0.004231 | 0.002188 | null | CO_47f4f2a11deddcca0d6b80b0b | 47f4f2a11deddcca0d6b80b0b7bd4d272b5f877b90837744bb93d09817024a02be451b8378deb35ca50727b5853733ab4a23e5eaec98a606fbf0e0c1d3647d99 | d92ca6ffeb9429df1bdd35597fa0da92284bd53647e300d4a833be95f64105b4167f12298349730988c8aac4b599af710fa2ccf007cf96baa39c32bd8d149cc0 | [
[
5.757371,
0,
0
],
[
0,
5.757366,
0
],
[
0,
0,
5.757366
]
] | [
[
-0.000016,
0.000006,
0.000006
],
[
2.878685,
0.000009,
0.000009
],
[
-0.000022,
2.878683,
0.000009
],
[
-0.000022,
0.000009,
2.878683
],
[
2.878686,
2.878683,
0.000003
],
[
2.878686,
0.000003,
2.878683
],
[
2.87868... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__58"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_d41cd5f1cfd4348cb2339afce | d41cd5f1cfd4348cb2339afce2b7800e82101f130e57f64f1d72eb480f82799b1df3e4a4696754cf2adcf42f73256faa3b7712f4f29371f2943810897cfa36d2 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.514396 | [
[
-0.000036,
0.00001,
0.00001
],
[
0.000041,
-0.00002,
-0.00002
],
[
0.000042,
-0.000017,
-0.000021
],
[
0.000042,
-0.000021,
-0.000017
],
[
-0.000051,
0.000027,
-0.000003
],
[
-0.000051,
-0.000003,
0.000027
],
[
-0.... | [
[
-0.00006631227837260152,
0,
0
],
[
0,
-0.00006599775373209907,
0
],
[
0,
0,
-0.00006599775373209907
]
] | false | null | null | null | null | null | 0.000462 | 0.000237 | null | CO_0b361a56f3716f41f2754fb87 | 0b361a56f3716f41f2754fb874d16d2b7df9e0ec830cfd7b9270e0204f99915132b33a16844c51846ec745b05eb0a531543cc8509e04da52f44669e521208f4e | 9dbaf8634d5afb6f68ae605f7f24526d362cea46c91008f52e793e75d7863d1881c3d657fe1d1a48b0082984a2900cae81b4362ffed0d2777cf11bd6e8705145 | [
[
5.756597,
0,
0
],
[
0,
5.756591,
0
],
[
0,
0,
5.756591
]
] | [
[
0,
0,
0
],
[
2.878299,
0.000002,
0.000002
],
[
-0.000005,
2.878296,
0.000002
],
[
-0.000005,
0.000002,
2.878296
],
[
2.878299,
2.878296,
-0.000001
],
[
2.878299,
-0.000001,
2.878296
],
[
2.878299,
2.878296,
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__59"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_0330f3291a546753660094099 | 0330f3291a5467536600940994f7cf0dcc0bf58c9e6dd136c31d80efd308830f39929d8ec5188f809045950691e4c6d3b5444b49add0f53863f1d3a56e814991 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.670317 | [
[
-0.000477,
0,
0
],
[
0.000465,
0,
0
],
[
-0.000366,
0,
0
],
[
0.000408,
0,
0
],
[
0.000244,
0,
0
],
[
-0.000213,
0,
0
],
[
0.000271,
0,
0
],
[
-0.000251,
0,
0
],
[
0.018812,
0.01... | [
[
-0.0032291734965925523,
0,
0
],
[
0,
-0.0032291734965925523,
0
],
[
0,
0,
0.0019453236540359188
]
] | false | null | null | null | null | null | 0.029171 | 0.014739 | null | CO_f884d6e2104d92d6823d5aebe | f884d6e2104d92d6823d5aebe881df6b378393ce74a73f872476645d8c05aa51c0a7d9c2571f3f0d58e06fda347153c3ed882d08c4d2c0014da85338a77ecab8 | 10e2ff4a9fb4e347fd88b8ad9f9715a3c79171c0dab985bc881dfb83b9ea1a207d90720ac9f735b60303e09caf009dbdaa7a0c5c6c0791bb2bf99d0bcb325838 | [
[
5.90972,
0,
0
],
[
0,
5.90972,
0
],
[
0,
0,
5.47792
]
] | [
[
0.000051,
0,
0
],
[
2.954801,
0,
0
],
[
0.00005,
2.95486,
0
],
[
2.954801,
2.95486,
2.73896
],
[
2.954801,
2.95486,
0
],
[
0.000016,
0,
2.73896
],
[
2.954801,
0,
2.73896
],
[
0.000031,
2.95486,
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__60"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_e67dbb6c714bb60c2eb666e2f | e67dbb6c714bb60c2eb666e2ff810d744c1bac6e6777ee8e45911f4582675d73a550860a6897caca7fe3774aa8a6bf445bedf9f112d04a1dcda1b73af36ecd3f | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.671133 | [
[
-0.000428,
0,
0
],
[
0.000412,
0,
0
],
[
-0.000332,
0,
0
],
[
0.000372,
0,
0
],
[
0.000225,
0,
0
],
[
-0.000187,
0,
0
],
[
0.000249,
0,
0
],
[
-0.000234,
0,
0
],
[
0.016385,
0.01... | [
[
-0.002595957144705357,
0,
0
],
[
0,
-0.002595957144705357,
0
],
[
0,
0,
0.0023812315043608844
]
] | false | null | null | null | null | null | 0.025774 | 0.013024 | null | CO_68e44c3fba71990a65ac40302 | 68e44c3fba71990a65ac40302648a0fee3535f5411974799f4b9290c767e53790a54b3f744fe2019cfa397a04956a4fe3dec63a635aeb947c1aa024a137f20ad | 14be3382d3e53de1e631451f33456257733255c16b63c6aae06f37c59fc8c65efbd877f7945c4004fb3c0adec0e1344d803894bc6064245740cfaae0125735ca | [
[
5.906603,
0,
0
],
[
0,
5.906603,
0
],
[
0,
0,
5.479661
]
] | [
[
0.000046,
0,
0
],
[
2.953242,
0,
0
],
[
0.000046,
2.953301,
0
],
[
2.953242,
2.953301,
2.739831
],
[
2.953301,
2.953301,
0
],
[
0.000014,
0,
2.739831
],
[
2.953301,
0,
2.739831
],
[
0.000029,
2.... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__61"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_297b545770b7ed7e3eccd00d7 | 297b545770b7ed7e3eccd00d7910be2285be042c5dc7e3eb00414f9d82ef40fde6e15ee91bdac7d1410cca429385250bc4c48fcad91fd1fb385458ad8b82dbae | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.674399 | [
[
-0.000061,
0,
0
],
[
0.000013,
0,
0
],
[
-0.00008,
0,
0
],
[
0.000114,
0,
0
],
[
0.000049,
0,
0
],
[
-0.000022,
0,
0
],
[
0.000074,
0,
0
],
[
-0.000081,
0,
0
],
[
-0.003761,
-0.0... | [
[
0.0011256887982266036,
0,
0
],
[
0,
0.0011256887982266036,
0
],
[
0,
0,
0.004173691531609182
]
] | false | null | null | null | null | null | 0.006208 | 0.003127 | null | CO_cabf1557b25ab0b7a28aae87a | cabf1557b25ab0b7a28aae87a41018a09887cf80f18a8a4b40fecd242e49a1d17e525b1f9f096f561851a3d6ffb7e6b00a64f50654eea78fad945872e80423ca | 6db4e81c42292ec408d9fcd1ff1730b74eca96357904c127f2f2130b8d9ccaa8c4023ecfaaf5ef861c84f889525a55cddc5c53956809f1b49d6e3bed68748411 | [
[
5.883644,
0,
0
],
[
0,
5.883644,
0
],
[
0,
0,
5.498063
]
] | [
[
0.000006,
0,
0
],
[
2.941822,
0,
0
],
[
0.000015,
2.941822,
0
],
[
2.941822,
2.941822,
2.749032
],
[
2.941822,
2.941822,
0
],
[
-0.000004,
0,
2.749032
],
[
2.941822,
0,
2.749032
],
[
0.000007,
2... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__62"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_07bf18066992de4fb70f99616 | 07bf18066992de4fb70f99616345ed1a209953086ad8234e4c61d1a897bffa010bd1ea4825e02ff7221b683678bf25424fd69449c01f49c76f89e6a3c733a9f5 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.675215 | [
[
0.000057,
0,
0
],
[
-0.000112,
0,
0
],
[
0.000009,
0,
0
],
[
0.000014,
0,
0
],
[
-0.000029,
0,
0
],
[
0.000054,
0,
0
],
[
-0.000009,
0,
0
],
[
-0.000001,
0,
0
],
[
-0.00951,
-0.0... | [
[
0.0012686126784851456,
0,
0
],
[
0,
0.0012686126784851456,
0
],
[
0,
0,
0.0033969115989297767
]
] | false | null | null | null | null | null | 0.013461 | 0.006746 | null | CO_4a2515abe75e8ee01425a82ed | 4a2515abe75e8ee01425a82ed2b8417eceeb522b9b0f88413c5456744481dc7154237789516e15bfb22328226adbd0360aad4df87754d33554f283149c4fbb5b | ccf9ce1a5628e1a1fefc2601343476c489241db8f61f7646d436c6999a4d337f1e972f31769cea1f11cca3c19223905a9f754ba5dfce1cc926beadc411b3b183 | [
[
5.878018,
0,
0
],
[
0,
5.878018,
0
],
[
0,
0,
5.507169
]
] | [
[
-0.000006,
0,
0
],
[
2.939009,
0,
0
],
[
0.000005,
2.939009,
0
],
[
2.939009,
2.939009,
2.753585
],
[
2.939009,
2.939009,
0
],
[
-0.000009,
0,
2.753585
],
[
2.939009,
0,
2.753585
],
[
0,
2.93900... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__63"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_b1b0e49a5bac81c8873652baa | b1b0e49a5bac81c8873652baa077c496235223bdc582958c9f834d1c09f13fdb72762e41e0fc1127b157227871042152cf559504bac91ec787c527e58c42895e | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.676031 | [
[
0.000193,
0,
0
],
[
-0.000248,
0,
0
],
[
0.00012,
0,
0
],
[
-0.000122,
0,
0
],
[
-0.000109,
0,
0
],
[
0.000126,
0,
0
],
[
-0.000098,
0,
0
],
[
0.000091,
0,
0
],
[
-0.016197,
-0.0... | [
[
0.0004039705836902377,
0,
0
],
[
0,
0.0004039705836902377,
0
],
[
0,
0,
0.0008850804872090156
]
] | false | null | null | null | null | null | 0.023877 | 0.012001 | null | CO_0af8ed3e9f1f48f65f19fba47 | 0af8ed3e9f1f48f65f19fba47265502f3fd9e459f604d0452476fd1ec810a634635156283de828771b38d4c40a2029838a5c825fb176b06ad025e289625f3674 | b24a0d878c76bc0a4ccc2e41ddd34e4260ea25c4328e08d85c0bf065baff67b53c5872f68bf112920dd5f33d16a52766850aece5b956c4fde7b3fcaf4b278e06 | [
[
5.871592,
0,
0
],
[
0,
5.871592,
0
],
[
0,
0,
5.523753
]
] | [
[
-0.000021,
0,
0
],
[
2.935796,
0,
0
],
[
-0.000008,
2.935796,
0
],
[
2.935796,
2.935796,
2.761877
],
[
2.935796,
2.935796,
0
],
[
-0.000015,
0,
2.761877
],
[
2.935796,
0,
2.761877
],
[
-0.000009,
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__64"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_6bee233ea7f2cc577e6d8897e | 6bee233ea7f2cc577e6d8897e7004f3fab0e6f20834f59dba5a3fce8b3bd7ecf0283e00307847f971933149ca72f69f7d0e8c0f81801dd9875d46b37d5d582c6 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.676031 | [
[
0.000177,
0,
0
],
[
-0.000221,
0,
0
],
[
0.000114,
0,
0
],
[
-0.000125,
0,
0
],
[
-0.000101,
0,
0
],
[
0.000117,
0,
0
],
[
-0.000095,
0,
0
],
[
0.000092,
0,
0
],
[
-0.014822,
-0.... | [
[
-0.00009042745711618818,
0,
0
],
[
0,
-0.00009042745711618818,
0
],
[
0,
0,
0.00013309578133874247
]
] | false | null | null | null | null | null | 0.022118 | 0.011116 | null | CO_8646a8aa524a49327c7016154 | 8646a8aa524a49327c7016154d9f30c519263e2fe84778ffc4dd82aaf4ea2151749ed99b1c0a4fab4064bab24127c74e9a6793a9cb4aeb116b1f067a77e16ab2 | d2d9c299a034aeaf0a24263ef8baead395e8063191caf3b33ab81e59d6245db1256d855ef69fd00b9151d6f09dfb9cd0dec91ac0d0de1dfb93204b1ac5d9b117 | [
[
5.87176,
0,
0
],
[
0,
5.87176,
0
],
[
0,
0,
5.526477
]
] | [
[
-0.00002,
0,
0
],
[
2.93588,
0,
0
],
[
-0.000007,
2.93588,
0
],
[
2.93588,
2.93588,
2.763239
],
[
2.93588,
2.93588,
0
],
[
-0.000014,
0,
2.763239
],
[
2.93588,
0,
2.763239
],
[
-0.000009,
2.9358... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__65"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_9b6a20c38aaf2571e57bceda2 | 9b6a20c38aaf2571e57bceda2bc30ddb3afaa7a4d9c9af0c115eaf50c754a3caedec6d6d241d4258bd71389aad90cfbe6eb29616efde6ef722c8b61dbe30c829 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.676031 | [
[
0.000125,
0,
0
],
[
-0.000152,
0,
0
],
[
0.000082,
0,
0
],
[
-0.000103,
0,
0
],
[
-0.000057,
0,
0
],
[
0.000071,
0,
0
],
[
-0.000057,
0,
0
],
[
0.000059,
0,
0
],
[
-0.011439,
-0.... | [
[
-0.00043632705763624996,
0,
0
],
[
0,
-0.00043632705763624996,
0
],
[
0,
0,
-0.00032578947071313123
]
] | false | null | null | null | null | null | 0.017478 | 0.008775 | null | CO_0be421663833852256b4d4781 | 0be421663833852256b4d47818679dd480803f45fb743c5c52723744e02d6da26403de907057e546d76343721b42532144f09dd3f5aaaf4905729dfef72fd4f6 | aeead7471c22982fad62256a837b95ae8604c9b872411e344b22e984034713133fbd9134472031c760159976d91a7e530a4427cc680627142c1f7553483dfec8 | [
[
5.872131,
0,
0
],
[
0,
5.872131,
0
],
[
0,
0,
5.527937
]
] | [
[
-0.000016,
0,
0
],
[
2.936065,
0,
0
],
[
-0.000005,
2.936065,
0
],
[
2.936065,
2.936065,
2.763968
],
[
2.936065,
2.936065,
0
],
[
-0.000011,
0,
2.763968
],
[
2.936065,
0,
2.763968
],
[
-0.000007,
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__66"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_8d10dabb7de64cef78aea86ca | 8d10dabb7de64cef78aea86ca6f2202ad61c4d7d402fc1cfc2de6b6ed28a2117e43cf28f35fe71429d2835d3a134a0b3c923da0a65297bc6f84a0fb68f4118f1 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.676304 | [
[
0.000058,
0,
0
],
[
-0.000061,
0,
0
],
[
0.000042,
0,
0
],
[
-0.000076,
0,
0
],
[
-0.00002,
0,
0
],
[
0.000034,
0,
0
],
[
-0.000032,
0,
0
],
[
0.000039,
0,
0
],
[
-0.006001,
-0.0... | [
[
-0.0005829207556747964,
0,
0
],
[
0,
-0.0005829207556747964,
0
],
[
0,
0,
-0.0005416394963644333
]
] | false | null | null | null | null | null | 0.010012 | 0.005022 | null | CO_f1f86dc5870390528b66d2ef6 | f1f86dc5870390528b66d2ef666f22d93af34143deac9af5ddb7d512f80afe16090278a2cbada8557c12b3de509eeba00949bf0cab618972a905a8c8aeeda2c5 | a7ff56e37b717be204afa65674d78f4d4259ef004876f65e4adfb72367a678bd3739e81ff8b20da5b9b9fc74a7b97f492d4c23e2f2677c8325c0c713044350ef | [
[
5.871832,
0,
0
],
[
0,
5.871832,
0
],
[
0,
0,
5.529356
]
] | [
[
-0.00001,
0,
0
],
[
2.935916,
0,
0
],
[
-0.000001,
2.935916,
0
],
[
2.935916,
2.935916,
2.764678
],
[
2.935916,
2.935916,
0
],
[
-0.000007,
0,
2.764678
],
[
2.935916,
0,
2.764678
],
[
-0.000004,
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__67"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_f79723572c5796b8c4433c8ce | f79723572c5796b8c4433c8ce0ab38a212f41d90f3b76d905b9b75a802b5186f0eff50a7c3b48da90d0b0abc7ae03f889fe24eca354d125a1110a0802c5776d6 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.676304 | [
[
0.000008,
0,
0
],
[
0.000012,
0,
0
],
[
0.000014,
0,
0
],
[
-0.000057,
0,
0
],
[
-0.000018,
0,
0
],
[
0.000032,
0,
0
],
[
-0.000042,
0,
0
],
[
0.000051,
0,
0
],
[
-0.000444,
-0.0... | [
[
-0.00040430365275777064,
0,
0
],
[
0,
-0.00040430365275777064,
0
],
[
0,
0,
-0.0003968534686555641
]
] | false | null | null | null | null | null | 0.003557 | 0.001789 | null | CO_02bfbd781e89d8939a87e2a59 | 02bfbd781e89d8939a87e2a59c14ff87c0af352490e0dbcef80a840faccc86efb87765d22e50f99da7278db3d6b1933c5fe6d617813db1619f6a3eddd00ae611 | ee9eda7b412ed77604663f50f1e706396fd2bf13f30289d1075819d12d35fa44aa606aee73e97552c62e0adb04c1d8378ac1a2acd98e00095a154e044384c85c | [
[
5.870439,
0,
0
],
[
0,
5.870439,
0
],
[
0,
0,
5.530701
]
] | [
[
-0.000004,
0,
0
],
[
2.935219,
0,
0
],
[
0.000003,
2.935219,
0
],
[
2.935219,
2.935219,
2.765351
],
[
2.935219,
2.935219,
0
],
[
-0.000003,
0,
2.765351
],
[
2.935219,
0,
2.765351
],
[
-0.000001,
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__68"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_2a8dd4e010d98b08f3f47486d | 2a8dd4e010d98b08f3f47486df09973b6df5b5d55aefd55b66c97baa3917090c24f25108fdf815bd0656bb682e4603174f77be3fd40e9e784fe2eb228f15f210 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.676304 | [
[
-0.000007,
0,
0
],
[
0.000034,
0,
0
],
[
-0.000001,
0,
0
],
[
-0.000036,
0,
0
],
[
0.000005,
0,
0
],
[
0.000004,
0,
0
],
[
-0.000019,
0,
0
],
[
0.000024,
0,
0
],
[
0.001241,
0.00... | [
[
-0.00012008389590438723,
0,
0
],
[
0,
-0.00012008389590438723,
0
],
[
0,
0,
-0.00011425814745797683
]
] | false | null | null | null | null | null | 0.003098 | 0.001549 | null | CO_a8ceb4980951b71f75d09e856 | a8ceb4980951b71f75d09e85640fdb1a7645dba8d8bc70c25b28ad8a5c86343972b546ead8781192749d8b834bd7d49b63065d23e8f5d58998e23755f1e92d5c | c5b9c8be0e7703669c7301382cdd8a6eb9aa063313092ad82aaed0f43f97b48b7d512d6806e6645ee75d8a41d28a9cf408cc5afbbc9812b849a7f0a4239544dd | [
[
5.869135,
0,
0
],
[
0,
5.869135,
0
],
[
0,
0,
5.531247
]
] | [
[
-0.000002,
0,
0
],
[
2.934567,
0,
0
],
[
0.000004,
2.934567,
0
],
[
2.934567,
2.934567,
2.765624
],
[
2.934567,
2.934567,
0
],
[
-0.000002,
0,
2.765624
],
[
2.934567,
0,
2.765624
],
[
0,
2.93456... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__69"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_e78503410c65b86ad01ed7aeb | e78503410c65b86ad01ed7aeb7e65855d67136ac1319eb4c34ac9c497cda45284e95492ad4e003545f84edf8cfb1c488a3879549b2f84965ebe2f7f78ee47bff | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.676304 | [
[
0.000004,
0,
0
],
[
0.000019,
0,
0
],
[
0.000003,
0,
0
],
[
-0.000032,
0,
0
],
[
-0.000002,
0,
0
],
[
0.000011,
0,
0
],
[
-0.000024,
0,
0
],
[
0.000026,
0,
0
],
[
0.000868,
0.000... | [
[
-0.0000013647829645470555,
0,
0
],
[
0,
-0.0000013647829645470555,
0
],
[
0,
0,
0.000005984048383014012
]
] | false | null | null | null | null | null | 0.002523 | 0.001263 | null | CO_61f28a07b7e5d642f97fb806c | 61f28a07b7e5d642f97fb806c76e66f266564b6b3bff6ada0093127e4136c3d3f4407ac8fe2743e68e5d14a5516a0910f247850b838d143781c9ae42681bbc7c | 884750b2294f73962916e2d5967c60be6cb45665aabe64ab3b79ea9ca70e91cca3c88eb8a9f9abbe96017745ae1aa310f63b74c80b9f9d25302a8cb26a650964 | [
[
5.868685,
0,
0
],
[
0,
5.868685,
0
],
[
0,
0,
5.531312
]
] | [
[
-0.000003,
0,
0
],
[
2.934342,
0,
0
],
[
0.000003,
2.934342,
0
],
[
2.934342,
2.934342,
2.765656
],
[
2.934342,
2.934342,
0
],
[
-0.000002,
0,
2.765656
],
[
2.934342,
0,
2.765656
],
[
0,
2.93434... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__70"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_f7d50c7916d03b16699883e73 | f7d50c7916d03b16699883e73174605a86f34883564d5cd119870e8584c7fe76e6a681bf478feaf02f634f8a5b41a1d879b42854b65d713df141cdf175641289 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.951411 | [
[
0.000842,
0.001169,
0
],
[
-0.000838,
-0.00117,
0
],
[
0.000842,
0.001169,
0
],
[
-0.000838,
-0.00117,
0
],
[
-0.002198,
0.002573,
0
],
[
0.002193,
-0.00257,
0
],
[
-0.002198,
0.002573,
0
],
[
0.002... | [
[
-0.0015538765044202894,
1.0332656211858162e-7,
0
],
[
1.0332656211858162e-7,
-0.0015538765044202894,
0
],
[
0,
0,
0.0017305132623620047
]
] | false | null | null | null | null | null | 0.003384 | 0.00138 | null | CO_649eb06263350ce5aaf52c55e | 649eb06263350ce5aaf52c55ee567d8cf3c8a5c5f1d9ab77df8364d56cd241b02e84162058606ab77ce59c5b0da3efc53e798efc14e71ba9dc3286ae1a1a1d0a | 544985baa68c78534268f403e6bd9a39c7f1cd58692d6c56a3c00d58689dba3cd5c72b3ce509147320a56ee72167be6248cbf333d7244e42c90455a54eb6ac95 | [
[
5.28208,
0,
0
],
[
0,
5.28208,
0
],
[
0,
0,
6.937581
]
] | [
[
0.000005,
-0.00002,
0
],
[
2.64104,
2.64104,
0
],
[
0.000005,
-0.00002,
3.46879
],
[
2.64104,
2.64104,
3.46879
],
[
2.641251,
-0.000243,
0
],
[
-0.000214,
2.641304,
0
],
[
2.641251,
-0.000243,
3.46879
],
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__71"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_9a5d850e441322e425b78ccd2 | 9a5d850e441322e425b78ccd2ce205c2dcb5401f968a6824ac835567bd624484c5819ddc2006bbeea199834758bb2851f8b952cc20490cdaaf060fa67108232c | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.951683 | [
[
0.000665,
0.00095,
0
],
[
-0.000662,
-0.00095,
0
],
[
0.000665,
0.00095,
0
],
[
-0.000662,
-0.00095,
0
],
[
-0.001895,
0.002226,
0
],
[
0.001891,
-0.002224,
0
],
[
-0.001895,
0.002226,
0
],
[
0.0018... | [
[
-0.0012959547453705261,
5.167489713985909e-8,
0
],
[
5.167489713985909e-8,
-0.0012959547453705261,
0
],
[
0,
0,
0.0019664882106573372
]
] | false | null | null | null | null | null | 0.002923 | 0.001184 | null | CO_a7b432770da5971db3f9cb1da | a7b432770da5971db3f9cb1da6d45b9918d8e757099381c11a468a8155cc5d9d799a18997c839f851e19149c7ecb4589246b72121f200a05d2c65242a0195518 | 3ae7d3f35e364ba4f1795b792ff2752ec6bebc53d3bbadb6e5e1566ff6c7a8d7267b47a0fbe3942d371b580e8075e5e473e106031924e86b57609b9ef497db62 | [
[
5.28074,
0,
0
],
[
0,
5.28074,
0
],
[
0,
0,
6.939542
]
] | [
[
0.000013,
-0.000007,
0
],
[
2.64037,
2.64037,
0
],
[
0.000013,
-0.000007,
3.469771
],
[
2.64037,
2.64037,
3.469771
],
[
2.640581,
-0.000216,
0
],
[
-0.000191,
2.640581,
0
],
[
2.640581,
-0.000216,
3.469771
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__72"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_d4a7a0a98f4344d581c093be6 | d4a7a0a98f4344d581c093be65ad0a18107434fb444df32a7b9784a66520d6263c21973ef4f840cbc5d6e847ac7ff1f1d0d07cfbf1d1ae762f8e92dfa4e763a3 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.955765 | [
[
-0.003712,
-0.004633,
0
],
[
0.003694,
0.004638,
0
],
[
-0.003712,
-0.004633,
0
],
[
0.003694,
0.004638,
0
],
[
0.004686,
-0.005697,
0
],
[
-0.00467,
0.005688,
0
],
[
0.004686,
-0.005697,
0
],
[
-0.... | [
[
0.003320777568704207,
-5.188147497467788e-7,
0
],
[
-5.188147497467788e-7,
0.0033208813316541563,
0
],
[
0,
0,
0.006003361113744901
]
] | false | null | null | null | null | null | 0.007377 | 0.003706 | null | CO_213dc8bbc20d0dde1ea611eb0 | 213dc8bbc20d0dde1ea611eb0508559cfb673fdb62ecc19a9a7e905e0f97a7d56c64ef0db59b9e06b67021a65273103a0e9f825cfb2e10c06ef75e17c7bc1beb | f01f9a5a24794a466cb6ae91b314d54252625037e7af5ae1299b18f418354150f50fc519c35af7b9c8668c330f5acb6b6d4fb2089c4465a5c8167813c8caf5ba | [
[
5.247409,
0.000003,
0
],
[
0.000003,
5.247409,
0
],
[
0,
0,
6.999997
]
] | [
[
0.00022,
0.000285,
0
],
[
2.623496,
2.623444,
0
],
[
0.00022,
0.000285,
3.499999
],
[
2.623496,
2.623444,
3.499999
],
[
2.623337,
0.000457,
0
],
[
0.000381,
2.623232,
0
],
[
2.623337,
0.000457,
3.499999
]... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__73"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_da4f6f871574080b7871d41fc | da4f6f871574080b7871d41fc288f68b4a04c1eec2a2df29a5d9a739682591d787c0a9ce7121cb56a42b091726c9b55f642ab2b2f78a3871485536b17e407e18 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.958214 | [
[
-0.006883,
-0.008673,
0
],
[
0.006851,
0.008681,
0
],
[
-0.006883,
-0.008673,
0
],
[
0.006851,
0.008681,
0
],
[
0.009582,
-0.011593,
0
],
[
-0.009555,
0.011579,
0
],
[
0.009582,
-0.011593,
0
],
[
-0... | [
[
0.005116746156805169,
3.6365247375586264e-7,
0
],
[
3.6365247375586264e-7,
0.005117161759632318,
0
],
[
0,
0,
0.007172733342714029
]
] | false | null | null | null | null | null | 0.01504 | 0.007385 | null | CO_3d55aa2bb0c2896354403d56d | 3d55aa2bb0c2896354403d56d1516ff7404b9bce32cafde3cfbf354b466540a4404ae2c2216d6378c7bed921fa096c4c3f6494c0bb6ac68f62b7cd87db6bacd6 | 998eee51ded415e8e059c8a191800b62a088a4320faa4b6a8c64b5a838a27b72b13506268a13f63d332af5978d568bb618ff967a4469a5780dcfcfe31a64aaab | [
[
5.223107,
0.000005,
0
],
[
0.000005,
5.223107,
0
],
[
0,
0,
7.05592
]
] | [
[
0.000343,
0.000466,
0
],
[
2.611191,
2.611086,
0
],
[
0.000343,
0.000466,
3.52796
],
[
2.611191,
2.611086,
3.52796
],
[
2.61077,
0.000934,
0
],
[
0.00079,
2.610613,
0
],
[
2.61077,
0.000934,
3.52796
],
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__74"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_cb152c605d7edf4b6c0e80e96 | cb152c605d7edf4b6c0e80e96e5e3967a15d971fd2ae2bdeca01bba58b029af9545fad50bb1e8f9f2b4e1085f4ee141a945852d8449e2ea4f71cde1794249ba9 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.962023 | [
[
-0.012406,
-0.015681,
0
],
[
0.012355,
0.015693,
0
],
[
-0.012406,
-0.015681,
0
],
[
0.012355,
0.015693,
0
],
[
0.017029,
-0.020537,
0
],
[
-0.016988,
0.020518,
0
],
[
0.017029,
-0.020537,
0
],
[
-0... | [
[
0.005913090301861363,
2.0782870304502762e-7,
0
],
[
2.0782870304502762e-7,
0.00591293443033408,
0
],
[
0,
0,
0.0060456330572283305
]
] | false | null | null | null | null | null | 0.026679 | 0.013115 | null | CO_1ec40d16c2ee577aaa8f635b8 | 1ec40d16c2ee577aaa8f635b8c46d57959dfbc710b75eb73b28e22bacdd1e7a07c1fd81652873c1adde52a8f5e22f35782d9dab14935518d47dcc3bd5967f57b | e0f9b1165de22d4e67506b1a09e11e6d47aa369622fd92c7ca062e6f21cf224b6d22f3c54d805bbefbfd16561aeff29a6dd372151d7ef1b77d00620f033768a9 | [
[
5.17714,
0.000012,
0
],
[
0.000012,
5.17714,
0
],
[
0,
0,
7.18083
]
] | [
[
0.000496,
0.000711,
0
],
[
2.588058,
2.587851,
0
],
[
0.000496,
0.000711,
3.590415
],
[
2.588058,
2.587851,
3.590415
],
[
2.587069,
0.001745,
0
],
[
0.001493,
2.58681,
0
],
[
2.587069,
0.001745,
3.590415
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__75"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_c344f4c77b5bc90a48390db92 | c344f4c77b5bc90a48390db920867133505959f7e307d972b5389b26ba3244a42ef50289b27fd09ca5f5363bd11d52c929d05a7669a952f06650e48278aeb584 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.9642 | [
[
-0.01116,
-0.01415,
0
],
[
0.011115,
0.014161,
0
],
[
-0.01116,
-0.01415,
0
],
[
0.011115,
0.014161,
0
],
[
0.015885,
-0.01915,
0
],
[
-0.015848,
0.019132,
0
],
[
0.015885,
-0.01915,
0
],
[
-0.01584... | [
[
0.0031846562121503764,
9.327314884751665e-7,
0
],
[
9.327314884751665e-7,
0.0031847080305664028,
0
],
[
0,
0,
0.0027868462323157183
]
] | false | null | null | null | null | null | 0.024881 | 0.012073 | null | CO_e1ecaa3165fe1120f0b9cb6b1 | e1ecaa3165fe1120f0b9cb6b174134c0723f4844f4bfe20569824892c3b9d08639026361ca7af54a2749744c8af72bdc7c78b341aeec1acdee0d6cda6f638dda | 7446fafa56256e6b1621d7846cd96f09b5adcd4f760bad05832e746593281d853e25c3f50ab94484ff18ef6502c8cd7071b711865809b905d6466783db977dd2 | [
[
5.174315,
0.000013,
0
],
[
0.000013,
5.174315,
0
],
[
0,
0,
7.207923
]
] | [
[
0.000392,
0.000586,
0
],
[
2.58675,
2.586595,
0
],
[
0.000392,
0.000586,
3.603961
],
[
2.58675,
2.586595,
3.603961
],
[
2.585709,
0.001668,
0
],
[
0.001436,
2.585502,
0
],
[
2.585709,
0.001668,
3.603961
]... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__76"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_e110b8f53ce330722a1757d57 | e110b8f53ce330722a1757d577ef85a65df88784488b46d750e0b9d9e2fc9e39cb67a9ef8953d41aa74dca2227ac98fe91fd56b21433806a1fec00b495af8ac2 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.965289 | [
[
-0.006013,
-0.007715,
0
],
[
0.005989,
0.00772,
0
],
[
-0.006013,
-0.007715,
0
],
[
0.005989,
0.00772,
0
],
[
0.010077,
-0.012006,
0
],
[
-0.010054,
0.011991,
0
],
[
0.010077,
-0.012006,
0
],
[
-0.0... | [
[
-0.0007186798181247076,
-3.097980392807131e-7,
0
],
[
-3.097980392807131e-7,
-0.0007184216530919736,
0
],
[
0,
0,
-0.0005037832448769863
]
] | false | null | null | null | null | null | 0.015675 | 0.007227 | null | CO_69055602ff7252d67bf0f252e | 69055602ff7252d67bf0f252e4731b7cc6706f7801bf331df2aed3a76347f57b80c9f96160e74ea5ff7dd6239a52552110e40cd3acda2e697509893157f75f51 | 09ec6372445c759a46cb92ebcab5de6f19634f021959e5be3f81bdbb1ed3e6e25f290a9388b47850eaadb15bf45ef5caea6b9fbb7ea470afdf2347c664bf9adb | [
[
5.190971,
0.000015,
0
],
[
0.000015,
5.190971,
0
],
[
0,
0,
7.187459
]
] | [
[
0.000128,
0.00024,
0
],
[
2.595389,
2.595233,
0
],
[
0.000128,
0.00024,
3.593729
],
[
2.595389,
2.595233,
3.593729
],
[
2.594551,
0.0011,
0
],
[
0.000961,
2.594395,
0
],
[
2.594551,
0.0011,
3.593729
],
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__77"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_9aa4fc7ae8ab83964919d38cc | 9aa4fc7ae8ab83964919d38cce89f1a9f3ef3c0739c7ee1dd5292e3e9def90e0f3c8d8491b83a60413237239c0ac6f7bb2ee6e32ee4d95d13f40630c02e2bf69 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.965289 | [
[
-0.005785,
-0.007446,
0
],
[
0.005763,
0.007451,
0
],
[
-0.005785,
-0.007446,
0
],
[
0.005763,
0.007451,
0
],
[
0.009869,
-0.011733,
0
],
[
-0.009847,
0.011719,
0
],
[
0.009869,
-0.011733,
0
],
[
-0... | [
[
-0.00005398858744289935,
9.299469607389363e-7,
0
],
[
9.299469607389363e-7,
-0.0000539369237228583,
0
],
[
0,
0,
-0.00002944832042339965
]
] | false | null | null | null | null | null | 0.015332 | 0.007045 | null | CO_acbdb221de37759beef850e1a | acbdb221de37759beef850e1a8d7433fce7647c1d5bae1b2593cb7f10fa8622b567c0441584f7260c75174c859449b023ca759646d12bb527c7fbb9e80b84a3e | 6162030c317bbe3eb1922fe1b99d097f60553fb7aa48a8df66f69b5ac5152708f598e86a89819161665d924cc02bb8e8c5678a9ead7a7c68a4d7c97a85791db2 | [
[
5.186691,
0.000015,
0
],
[
0.000015,
5.186691,
0
],
[
0,
0,
7.195046
]
] | [
[
0.000105,
0.000213,
0
],
[
2.593249,
2.593145,
0
],
[
0.000105,
0.000213,
3.597523
],
[
2.593249,
2.593145,
3.597523
],
[
2.592412,
0.001083,
0
],
[
0.000948,
2.592256,
0
],
[
2.592412,
0.001083,
3.597523
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__78"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_1dd789a8713690c9711bac27f | 1dd789a8713690c9711bac27f3e614a7c46d81e8c7dbf0e3e13393ddd39c22dcb610e1dbc4b58ae6877cbb816489aa747e8fc71a87fd7699906a8209b35128d2 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.965289 | [
[
-0.004569,
-0.005942,
0
],
[
0.004551,
0.005944,
0
],
[
-0.004569,
-0.005942,
0
],
[
0.004551,
0.005944,
0
],
[
0.008374,
-0.009923,
0
],
[
-0.008355,
0.009911,
0
],
[
0.008374,
-0.009923,
0
],
[
-0... | [
[
0.0000196334634712219,
5.166700913479448e-7,
0
],
[
5.166700913479448e-7,
0.000019530129452952312,
0
],
[
0,
0,
0.000015396768722168755
]
] | false | null | null | null | null | null | 0.012984 | 0.005869 | null | CO_64c8b1d584f5832a212b93b46 | 64c8b1d584f5832a212b93b4646ee4c56c7aeb1ab801a3aff7d50fd76072ab60c319c02dc437cf912fa40050afc4c80d0806dc28ac3f1d1a48934fb07865c94c | 2f8daa994b545f409856780dd4678a0714620f312e6cad09d3e3b0ffbe17a422f049c3d46e40f49d76f10e3614be05eeac6572377cb8b9997c6846903a184739 | [
[
5.186123,
0.000016,
0
],
[
0.000016,
5.186123,
0
],
[
0,
0,
7.196164
]
] | [
[
0.000035,
0.000124,
0
],
[
2.593018,
2.592966,
0
],
[
0.000035,
0.000124,
3.598082
],
[
2.593018,
2.592966,
3.598082
],
[
2.592232,
0.000948,
0
],
[
0.000835,
2.592128,
0
],
[
2.592232,
0.000948,
3.598082
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__79"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_88f5b7a6cfbe11574cf45ec65 | 88f5b7a6cfbe11574cf45ec65331deda1632c8cbeaf135a75ca2200a144338718dc740233a3ff900fc5860763ca2cae45bde645d7342b26f9a0cbea8b6511fe5 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,866.965561 | [
[
0.000665,
0.000541,
0
],
[
-0.00066,
-0.000545,
0
],
[
0.000665,
0.000541,
0
],
[
-0.00066,
-0.000545,
0
],
[
0.001868,
-0.00205,
0
],
[
-0.001868,
0.002047,
0
],
[
0.001868,
-0.00205,
0
],
[
-0.001... | [
[
0.00008039800864656746,
-7.233753991336404e-7,
0
],
[
-7.233753991336404e-7,
0.0000802429996324674,
0
],
[
0,
0,
0.000053013082822222505
]
] | false | null | null | null | null | null | 0.002773 | 0.001108 | null | CO_819c080140ef02c296b381747 | 819c080140ef02c296b38174790773c18ac643513ad34370e4ef3a7d0fcebdd5d03c97ef3b9096595223537cb75bcfbd312700f6ef38f58c79c0959670c992ce | ab23cb432d195f1e1d81955ce967449d6a48fc9c93708eac34cf179d0f3d0149d21d7ce5b9876ca052e357f0937fb2a09d723989e27df5e66a90c6526e5620a3 | [
[
5.185683,
0.000022,
0
],
[
0.000022,
5.185684,
0
],
[
0,
0,
7.197013
]
] | [
[
-0.000253,
-0.000249,
0
],
[
2.593112,
2.593112,
0
],
[
-0.000253,
-0.000249,
3.598507
],
[
2.593112,
2.593112,
3.598507
],
[
2.592531,
0.000346,
0
],
[
0.00033,
2.592531,
0
],
[
2.592531,
0.000346,
3.59850... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__80"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_6e99289ba015af1c090ecf771 | 6e99289ba015af1c090ecf771fc8c7c3bfa21bc91dd4bc31b7eb0a6d1fd5ed60a903e914bbc909d91119434e741e18671c16f0bcbe935dfd056fe74d621554ff | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,867.084747 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.0027385083641471397,
0,
0
],
[
0,
0.0027385083641471397,
0
],
[
0,
0,
0.0027385083641471397
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_cd51177ab7117ceef18b0a3b7 | cd51177ab7117ceef18b0a3b743924241567bbfa923b9f1adb3c18288e7111d1b6f62f0a0a430e0830b7d3731f8e75c0a006151a58e478e760b827ad2557e8e9 | 086fc64e30095cd1fca151ba1b7d20494485703c28f42dd7d0c0c7ddca1aa5c077c9096f40d3a390e2b6c671dc63b3f04099fdef0f9d7e9b72df53daead869bb | [
[
5.73414,
0,
0
],
[
0,
5.73414,
0
],
[
0,
0,
5.73414
]
] | [
[
0,
0,
0
],
[
2.86707,
2.86707,
0
],
[
2.86707,
0,
2.86707
],
[
0,
2.86707,
2.86707
],
[
2.86707,
0,
0
],
[
0,
2.86707,
0
],
[
0,
0,
2.86707
],
[
2.86707,
2.86707,
2.86707
],
[
1.4335... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__81"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_bb8424ccc38642114e5225123 | bb8424ccc38642114e52251233063665eb36db5c2ad34879106c2515de45a757593c0ae30371241adf480bccd13fc017112afe3af82c9d68403db196e1b32d65 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,867.085019 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.0014240932052804922,
0,
0
],
[
0,
0.0014240932052804922,
0
],
[
0,
0,
0.0014240932052804922
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_6b7f17a465b00877e85fdf2d5 | 6b7f17a465b00877e85fdf2d5279e2eeef187ba501c4cdcbe7cdd6c1d7f29967d6a2fbefdfa8ecdbdc6f8773ab880b1905f708a34d75f3c60ae96e4fb6cda78f | 64a2a15112d68604360ee70dde2c163bf15048a1b00fa495b762fb65072481e4609ab0103130b2fe0361728fb3621c89cc45f667c345e7b02a55d9b858cff8dc | [
[
5.736706,
0,
0
],
[
0,
5.736706,
0
],
[
0,
0,
5.736706
]
] | [
[
0,
0,
0
],
[
2.868353,
2.868353,
0
],
[
2.868353,
0,
2.868353
],
[
0,
2.868353,
2.868353
],
[
2.868353,
0,
0
],
[
0,
2.868353,
0
],
[
0,
0,
2.868353
],
[
2.868353,
2.868353,
2.868353
],
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__82"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_c6886cb01e8366bf2c07226fb | c6886cb01e8366bf2c07226fb89efe8258816bffcfc16a27c69ce7cb676a074fcfa69fc1775818fd30ed2cea34d3b901c30e761a5b5c4742701fafa4eac9e5b9 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -40,867.085291 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.000012429317175498403,
0,
0
],
[
0,
0.000012429317175498403,
0
],
[
0,
0,
0.000012429317175498403
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_af1d4db99348e7a3d8e7e3343 | af1d4db99348e7a3d8e7e334335096f200b702ae29ccb052a5023a82b7743863bf5a1851bb4c188a3ef6f354c8ab0b81678ac587eeebdadfc467df73d51afcd3 | b8b0c6f639712107c6b6bdb130f85a07312b6db69dd7fd5242739bd588a3dba1910e94bcbf6ddbdcd0eee23677e4d3379606fd3d9f34f618d2cbefeab0b56c8a | [
[
5.739493,
0,
0
],
[
0,
5.739493,
0
],
[
0,
0,
5.739493
]
] | [
[
0,
0,
0
],
[
2.869747,
2.869747,
0
],
[
2.869747,
0,
2.869747
],
[
0,
2.869747,
2.869747
],
[
2.869747,
0,
0
],
[
0,
2.869747,
0
],
[
0,
0,
2.869747
],
[
2.869747,
2.869747,
2.869747
],
... | [
true,
true,
true
] | Al4Fe12 | AlFe3 | A3B | [
"Al",
"Fe"
] | [
0.25,
0.75
] | [
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__83"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_042cb7265f265b10e2592ae51 | 042cb7265f265b10e2592ae5172c169dd861a8a30d70b8f54b93edcd8d2686314c009eb2f2221afeb502923701494f92cad28386e0775047adfe6faf71eae900 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -37,538.363304 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.031933,
0.031933,
0.031933
],
[
-0.031933,
0.031933,
... | [
[
0.0004512952669098359,
0,
0
],
[
0,
0.0004512952669098359,
0
],
[
0,
0,
0.0004512952669098359
]
] | false | null | null | null | null | null | 0.05531 | 0.027655 | null | CO_80c4eea04373d05af2e97407d | 80c4eea04373d05af2e97407d02e2f411f53325e54f9e0a2f7fd5b62b0ca89afbb1f5518a39dce5f89d91857b1289b095ba056733b897f327c27df1947aeb906 | ca041620f508a1ca550aef702b2f9ce09bfa00b2f4900fb67deaa2543c3aab6d76f18ba9a3954af8c9edc9787257c961b153674819bcb5427c2a355716b0e935 | [
[
5.74272,
0,
0
],
[
0,
5.74272,
0
],
[
0,
0,
5.74272
]
] | [
[
0,
0,
0
],
[
2.87136,
0,
0
],
[
0,
2.87136,
0
],
[
0,
0,
2.87136
],
[
2.87136,
2.87136,
2.87136
],
[
2.87136,
2.87136,
0
],
[
2.87136,
0,
2.87136
],
[
0,
2.87136,
2.87136
],
[
1.4405... | [
true,
true,
true
] | Al5Fe11 | Al5Fe11 | A11B5 | [
"Al",
"Fe"
] | [
0.3125,
0.6875
] | [
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__84"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_29e5a22c778b4de0e0f686c51 | 29e5a22c778b4de0e0f686c516b5ebd8a8f792cf97076cedc67b4d4f0e0d19774f7b28bd30fe883e98f417d3855f96b40c7271738ac7c0ab5b8f413846c5cb78 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -37,538.363576 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.028781,
0.028781,
0.028781
],
[
-0.028781,
0.028781,
... | [
[
0.00022208713167034175,
0,
0
],
[
0,
0.00022208713167034175,
0
],
[
0,
0,
0.00022208713167034175
]
] | false | null | null | null | null | null | 0.04985 | 0.024925 | null | CO_eb8971b2b187bb3793880c8a6 | eb8971b2b187bb3793880c8a6b5cdb3a69353f932cbe747fd8b013e4379eefca24535e98d9d0fd4f231034472f7aced756a9f86973d40a0ca865065399602c3b | 038c0a96c5848fde1a1e89654d9b0009724113648df56888899369839cd396fedbaf792f53f8d1df8e9d69c253cfa22236688610241216f310921707d863df0e | [
[
5.743144,
0,
0
],
[
0,
5.743144,
0
],
[
0,
0,
5.743144
]
] | [
[
0,
0,
0
],
[
2.871572,
0,
0
],
[
0,
2.871572,
0
],
[
0,
0,
2.871572
],
[
2.871572,
2.871572,
2.871572
],
[
2.871572,
2.871572,
0
],
[
2.871572,
0,
2.871572
],
[
0,
2.871572,
2.871572
],
... | [
true,
true,
true
] | Al5Fe11 | Al5Fe11 | A11B5 | [
"Al",
"Fe"
] | [
0.3125,
0.6875
] | [
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__85"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_3837add003b996e4716431c21 | 3837add003b996e4716431c2151fa709aa5c32eb1d7d95e2409792dddddd5e8e628303bd7c5a99a85dec91b6bd88de83ce1229d921daa0f008049e848e22297d | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -37,538.364392 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.003512,
0.003512,
0.003512
],
[
-0.003512,
0.003512,
... | [
[
-0.0008418393460443395,
0,
0
],
[
0,
-0.0008418393460443395,
0
],
[
0,
0,
-0.0008418393460443395
]
] | false | null | null | null | null | null | 0.006083 | 0.003041 | null | CO_83dc223aa3cc786facd3da58e | 83dc223aa3cc786facd3da58e5957725a6d703661f037ee42c3c7af80c8fd81fee4ba3e33defd090da29e699f69a41c7e0af942b9b47794c5ea433f4f598049b | 90fee93ddff719837cd05c378da0daff5347cabd680f7bf37b9d825e49b3f2f0e7b7d97cef8757c3260276c8b7e0bf817a125ef27531faee0f66f36bca7c2ed3 | [
[
5.745067,
0,
0
],
[
0,
5.745067,
0
],
[
0,
0,
5.745067
]
] | [
[
0,
0,
0
],
[
2.872533,
0,
0
],
[
0,
2.872533,
0
],
[
0,
0,
2.872533
],
[
2.872533,
2.872533,
2.872533
],
[
2.872533,
2.872533,
0
],
[
2.872533,
0,
2.872533
],
[
0,
2.872533,
2.872533
],
... | [
true,
true,
true
] | Al5Fe11 | Al5Fe11 | A11B5 | [
"Al",
"Fe"
] | [
0.3125,
0.6875
] | [
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__86"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_d59d4169bdabfcc6b68157395 | d59d4169bdabfcc6b68157395e4c17c6b58088f8b450d0f599776f475efe33d3b1b4e724f6e04c6770954a30b6ee6a100adbf99503151f8b0796756511a4c2db | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -37,538.364392 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.001695,
0.001695,
0.001695
],
[
-0.001695,
0.001695,
... | [
[
-0.0005456345270344868,
0,
0
],
[
0,
-0.0005456345270344868,
0
],
[
0,
0,
-0.0005456345270344868
]
] | false | null | null | null | null | null | 0.002936 | 0.001468 | null | CO_79284300779d859c2d315e434 | 79284300779d859c2d315e434684de4f2ab0f1554195e77cc54c2c6aec0e9d5c66d8162b89b202d73542b49ededc7c98bd123531dcd2071a4f530b17136ff03e | a42ee00ed2a3bd37e6897ec25614fe5b452f9260d79c3ca1434345a92452c0e82913ba4f0c7f426b6b821611390aae7c1f97d200a388be8c85f5499979f70023 | [
[
5.744447,
0,
0
],
[
0,
5.744447,
0
],
[
0,
0,
5.744447
]
] | [
[
0,
0,
0
],
[
2.872224,
0,
0
],
[
0,
2.872224,
0
],
[
0,
0,
2.872224
],
[
2.872224,
2.872224,
2.872224
],
[
2.872224,
2.872224,
0
],
[
2.872224,
0,
2.872224
],
[
0,
2.872224,
2.872224
],
... | [
true,
true,
true
] | Al5Fe11 | Al5Fe11 | A11B5 | [
"Al",
"Fe"
] | [
0.3125,
0.6875
] | [
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__87"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_d48d08a1706f9e2e954001c6e | d48d08a1706f9e2e954001c6ef4d90b2a98f6fc89e9cc0dd90e282f3027ccdb6ded6e22106e2165111eb7c544616328741f960e498d1b735febd33f9f1bd22d8 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -37,538.364664 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.000159,
-0.000159,
-0.000159
],
[
0.000159,
-0.000159,
... | [
[
0.0000020586073634049845,
0,
0
],
[
0,
0.0000020586073634049845,
0
],
[
0,
0,
0.0000020586073634049845
]
] | false | null | null | null | null | null | 0.000275 | 0.000138 | null | CO_14ba66c9ab6c91d33eca826ad | 14ba66c9ab6c91d33eca826ad29e53949a5f9047bbf9d1781713589638bf5117eda42f33521e1e19f4448dece36cbe407928128d1a4bf8b72041531ca013bb0c | 42515753b6dced8a0f496154bd506cbf36ddf3092a49a420dae3768988fc275d60452e442a159a78592e1bd979033f378457160fe8d317007b100dd8f8c7934b | [
[
5.743329,
0,
0
],
[
0,
5.743329,
0
],
[
0,
0,
5.743329
]
] | [
[
0,
0,
0
],
[
2.871665,
0,
0
],
[
0,
2.871665,
0
],
[
0,
0,
2.871665
],
[
2.871665,
2.871665,
2.871665
],
[
2.871665,
2.871665,
0
],
[
2.871665,
0,
2.871665
],
[
0,
2.871665,
2.871665
],
... | [
true,
true,
true
] | Al5Fe11 | Al5Fe11 | A11B5 | [
"Al",
"Fe"
] | [
0.3125,
0.6875
] | [
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__88"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_cc4366aede7eb4d8eb0e11f3d | cc4366aede7eb4d8eb0e11f3db0183eb5771bd328649fdeeb282b129f07b84517bef46ef5c327f676793ccce7cf34a207ba577ef12dce0913304808e2a19106f | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -37,538.188335 | [
[
-0.006214,
-0.006214,
-0.006214
],
[
0.006214,
0.006214,
-0.006214
],
[
0.006214,
-0.006214,
0.006214
],
[
-0.006214,
0.006214,
0.006214
],
[
0,
0,
0
],
[
-0.008459,
0.008459,
0.008459
],
[
0.008459,
-0.008459,... | [
[
0.0010764775714274986,
0,
0
],
[
0,
0.0010764775714274986,
0
],
[
0,
0,
0.0010764775714274986
]
] | false | null | null | null | null | null | 0.014651 | 0.006354 | null | CO_bc19faf49c64f0c49b8e592f5 | bc19faf49c64f0c49b8e592f5ceba5f69f7a26c5f8a5465ef0b0e38870b4d469e59ac64e09d800defabf956e22ef29f8be3b9009afc4dd3d48e77055ec2ddddb | be549407a05f78d4174cdfc599eeed72a9e17f6a5d82490e2a398f99524b680a7bc89a91e7a1f9684e5a545f47aad63b4f027358f06b16a17b6f834c87ca8eae | [
[
5.77714,
0,
0
],
[
0,
5.77714,
0
],
[
0,
0,
5.77714
]
] | [
[
-0.042143,
-0.042143,
-0.042143
],
[
2.930686,
2.930686,
-0.042143
],
[
2.930686,
-0.042143,
2.930686
],
[
-0.042143,
2.930686,
2.930686
],
[
1.444285,
1.444285,
1.444285
],
[
2.909483,
-0.020933,
-0.020933
],
[
-0... | [
true,
true,
true
] | Al5Fe11 | Al5Fe11 | A11B5 | [
"Al",
"Fe"
] | [
0.3125,
0.6875
] | [
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__89"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_bb69837f43a281f4978d3d2e4 | bb69837f43a281f4978d3d2e4b8d89eb88251819ac12c5dc53bc6a911400e0f45afa4e8a2dc97f17b8dda0fa60be41febd25802d8bc0af0beb78e5553c16bd1e | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -37,538.188335 | [
[
-0.005706,
-0.005706,
-0.005706
],
[
0.005706,
0.005706,
-0.005706
],
[
0.005706,
-0.005706,
0.005706
],
[
-0.005706,
0.005706,
0.005706
],
[
0,
0,
0
],
[
-0.006983,
0.006983,
0.006983
],
[
0.006983,
-0.006983,... | [
[
0.0006105254345851671,
0,
0
],
[
0,
0.0006105254345851671,
0
],
[
0,
0,
0.0006105254345851671
]
] | false | null | null | null | null | null | 0.012095 | 0.005494 | null | CO_e280329b9f5f73f53fb79ee60 | e280329b9f5f73f53fb79ee608734f1eaee57213d2a6464b5fa55155460856c13b2428df95ca71b6eb47f419d8bfe5996f7a2ba188129ae9bace793585736d50 | a1deaccbbbb4d3acd126c87852243fd1cb3ab894b52a91ed7ff2b05f2cadd8cea8bcb2c6829080d5bce3af8aac550dc7ec1b4ff6b36a5e220a814a261b15baa6 | [
[
5.778156,
0,
0
],
[
0,
5.778156,
0
],
[
0,
0,
5.778156
]
] | [
[
-0.042214,
-0.042214,
-0.042214
],
[
2.931317,
2.931317,
-0.042214
],
[
2.931317,
-0.042214,
2.931317
],
[
-0.042214,
2.931317,
2.931317
],
[
1.444539,
1.444539,
1.444539
],
[
2.909937,
-0.02085,
-0.02085
],
[
-0.0... | [
true,
true,
true
] | Al5Fe11 | Al5Fe11 | A11B5 | [
"Al",
"Fe"
] | [
0.3125,
0.6875
] | [
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__90"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_824da5d6e9766c21ce3654ce7 | 824da5d6e9766c21ce3654ce7f735217ef9357db73cd21a4650de7491502142ddb002cd4a8cb8b6dd452da9d1232619a4004d323f8f2a41d6fd1b0735ad0b70b | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -37,538.188607 | [
[
-0.004337,
-0.004337,
-0.004337
],
[
0.004337,
0.004337,
-0.004337
],
[
0.004337,
-0.004337,
0.004337
],
[
-0.004337,
0.004337,
0.004337
],
[
0,
0,
0
],
[
-0.004177,
0.004177,
0.004177
],
[
0.004177,
-0.004177,... | [
[
-0.00007339478991611586,
0,
0
],
[
0,
-0.00007339478991611586,
0
],
[
0,
0,
-0.00007339478991611586
]
] | false | null | null | null | null | null | 0.007512 | 0.003687 | null | CO_0f74f771d2932120ed0a0fdb6 | 0f74f771d2932120ed0a0fdb67dd2a874de1dd86917f6000426c6a175b6924be9476434684ffc0cfe04f993183c83e5a596dd97fba3413261d0e878ea9fa3345 | 5f92e23f0284e11c16625dbe927702229119ed6778b6b397e96847fc4e05e94ac0f7628e522d00b486345658e479872518037f01c7f172fc6a259ea39b81e3a1 | [
[
5.77965,
0,
0
],
[
0,
5.77965,
0
],
[
0,
0,
5.77965
]
] | [
[
-0.042375,
-0.042375,
-0.042375
],
[
2.93219,
2.93219,
-0.042375
],
[
2.93219,
-0.042375,
2.93219
],
[
-0.042375,
2.93219,
2.93219
],
[
1.444913,
1.444913,
1.444913
],
[
2.910516,
-0.020671,
-0.020671
],
[
-0.02067... | [
true,
true,
true
] | Al5Fe11 | Al5Fe11 | A11B5 | [
"Al",
"Fe"
] | [
0.3125,
0.6875
] | [
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__91"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_c01a1c65bf4ba3c8f4bfce7bd | c01a1c65bf4ba3c8f4bfce7bd362030ec6af2207f27f25590488a3bbd780a730519258354b36458245045e85403e9cd8fcf369569098c459a7ce30a50b4a1025 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -37,538.188607 | [
[
-0.003705,
-0.003705,
-0.003705
],
[
0.003705,
0.003705,
-0.003705
],
[
0.003705,
-0.003705,
0.003705
],
[
-0.003705,
0.003705,
0.003705
],
[
0,
0,
0
],
[
-0.003488,
0.003488,
0.003488
],
[
0.003488,
-0.003488,... | [
[
-0.00009566474260602119,
0,
0
],
[
0,
-0.00009566474260602119,
0
],
[
0,
0,
-0.00009566474260602119
]
] | false | null | null | null | null | null | 0.006417 | 0.003115 | null | CO_a5903318062db8bedf1f81d34 | a5903318062db8bedf1f81d348a20cc978e15c4815c9c9d0e3b523f7c02b2b5771c8ddf8e2272b0772af47ec04a349ce931e053aa6f59c6ca7af96599ff94a8a | 99ae4959456cda039985ee2723638fddcc78fa4e58eafc326d0ff35815d82fd4f17180028b835d87932edaeeb80a44edfbb1502c0c45bdd0bba7c90404f9b679 | [
[
5.779696,
0,
0
],
[
0,
5.779696,
0
],
[
0,
0,
5.779696
]
] | [
[
-0.042433,
-0.042433,
-0.042433
],
[
2.932271,
2.932271,
-0.042433
],
[
2.932271,
-0.042433,
2.932271
],
[
-0.042433,
2.932271,
2.932271
],
[
1.444924,
1.444924,
1.444924
],
[
2.910482,
-0.020613,
-0.020613
],
[
-0... | [
true,
true,
true
] | Al5Fe11 | Al5Fe11 | A11B5 | [
"Al",
"Fe"
] | [
0.3125,
0.6875
] | [
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__92"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_21ea08ba615415c69c58e2626 | 21ea08ba615415c69c58e262652748be162fa44959c4c5cab71ef68231640f987ea2471f198d75ebee4270b8b9683b3bcfbcaa2042645a8dbae3a315b205994f | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -37,538.188607 | [
[
-0.00026,
-0.00026,
-0.00026
],
[
0.00026,
0.00026,
-0.00026
],
[
0.00026,
-0.00026,
0.00026
],
[
-0.00026,
0.00026,
0.00026
],
[
0,
0,
0
],
[
-0.000105,
0.000105,
0.000105
],
[
0.000105,
-0.000105,
0.00010... | [
[
-0.00005407660344813853,
0,
0
],
[
0,
-0.00005407660344813853,
0
],
[
0,
0,
-0.00005407660344813853
]
] | false | null | null | null | null | null | 0.00045 | 0.000158 | null | CO_f3d52c19740e1c626c05bcf85 | f3d52c19740e1c626c05bcf859d52581f3d4bb405168743c61d7a1dcc95173cf6d1b96341063f31df9e5a298eba4c03dd8a18db12317cc6c72fbd900fd59519d | eca8d350aa9695e94dbb122fe4e78968103c923c00f7a48d98a3f149e289e4bf9b8ec7cc62bd3880fcca0bf30ac4a56a246821fb7b512c22fff81d96834b5200 | [
[
5.77959,
0,
0
],
[
0,
5.77959,
0
],
[
0,
0,
5.77959
]
] | [
[
-0.042735,
-0.042735,
-0.042735
],
[
2.932506,
2.932506,
-0.042735
],
[
2.932506,
-0.042735,
2.932506
],
[
-0.042735,
2.932506,
2.932506
],
[
1.444897,
1.444897,
1.444897
],
[
2.910081,
-0.020314,
-0.020314
],
[
-0... | [
true,
true,
true
] | Al5Fe11 | Al5Fe11 | A11B5 | [
"Al",
"Fe"
] | [
0.3125,
0.6875
] | [
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__93"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_e5ac5d4abccfae9329c5c1ff8 | e5ac5d4abccfae9329c5c1ff822f079a3214990a447fb0cdd01a3f30a6a084d061a79f54f9f5e74ff2be603b21b7a681e6acc48548825a8100636dbfcd5d1a38 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -34,208.735722 | [
[
0.047562,
0.046859,
0
],
[
-0.047593,
0.04692,
0
],
[
-0.047548,
-0.046905,
0
],
[
0.047499,
-0.046829,
0
],
[
0.000198,
-0.000179,
-0.016243
],
[
0.000198,
-0.000179,
0.016243
],
[
-0.045314,
0.044938,
0
... | [
[
0.00265074129307411,
5.049415751817492e-7,
0
],
[
5.049415751817492e-7,
0.0026505898106015556,
0
],
[
0,
0,
0.0008837992390406154
]
] | false | null | null | null | null | null | 0.079716 | 0.049678 | null | CO_13f2c3cc3f18b6d9c09ae5f2d | 13f2c3cc3f18b6d9c09ae5f2dfed291786cc3a50e050994bb5ddea4472e8b9dfd5981d55cf9080b89f042b1c26940593ab43458bfc3ecf946681c74f544830b2 | 5845f59de0c4e1e242f73cb1e4f69b6526cd8063b5f29603a7be703cf2541ae18573db6a4a31144cd6cf7ea2a4b4ae8ed40a5c83378824e863fa5c140017b255 | [
[
5.82098,
0,
0
],
[
0,
5.82089,
0
],
[
0,
0,
5.84485
]
] | [
[
-0.091413,
-0.091347,
0
],
[
3.00188,
-0.091341,
0
],
[
3.00188,
3.001775,
0
],
[
-0.091407,
3.001775,
0
],
[
1.455245,
1.455223,
1.588747
],
[
1.455245,
1.455223,
4.256103
],
[
2.953333,
-0.042769,
2.92242... | [
true,
true,
true
] | Al6Fe10 | Al3Fe5 | A5B3 | [
"Al",
"Fe"
] | [
0.375,
0.625
] | [
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__94"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_f8fafc3c9dc92a076cf98d250 | f8fafc3c9dc92a076cf98d250b339c050b7564d9c8ce757aa24f5b3e2d8f239208146f99893f8599e2637cbae816fb9e706c803ce4cfca3838d40b6362c2b8be | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -34,208.736538 | [
[
0.041331,
0.040713,
0
],
[
-0.041357,
0.040762,
0
],
[
-0.041319,
-0.04075,
0
],
[
0.04128,
-0.04069,
0
],
[
0.000168,
-0.000154,
-0.012729
],
[
0.000168,
-0.000154,
0.012729
],
[
-0.035212,
0.034862,
0
]... | [
[
0.0016952434349250167,
2.017726586633757e-7,
0
],
[
2.017726586633757e-7,
0.0016958487529010067,
0
],
[
0,
0,
-0.00007394967940012719
]
] | false | null | null | null | null | null | 0.065006 | 0.040543 | null | CO_37152108b7cc97062f600e7d8 | 37152108b7cc97062f600e7d848d80ff12e3fc457bb0d414faf2536f04381b68a80c90eda4c64c681480d34361b7f785e039f23c911153260ab0cb6b694627b9 | ec34ec8709a93c2e0d5d3dababa7e90beb968d2e193e7b7e4d6556c892fa5a82ffc7510e25f7ab71f8861d328cd5cea68bf4f755e3e9374ab7702fd0c4494290 | [
[
5.823501,
0.000001,
0
],
[
0.000001,
5.823411,
0
],
[
0,
0,
5.845694
]
] | [
[
-0.090963,
-0.090903,
0
],
[
3.002714,
-0.090897,
0
],
[
3.002714,
3.002609,
0
],
[
-0.090957,
3.002609,
0
],
[
1.455876,
1.455853,
1.588801
],
[
1.455876,
1.455853,
4.256893
],
[
2.954146,
-0.042324,
2.922... | [
true,
true,
true
] | Al6Fe10 | Al3Fe5 | A5B3 | [
"Al",
"Fe"
] | [
0.375,
0.625
] | [
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__95"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_70cf6f20c143e901be977bda5 | 70cf6f20c143e901be977bda55db8960dca0c0fafd111e3b6ab35e0320d900af784b5a180ebb67a4041fd145cb79a791dae3c84631c44f0408d05e59617b515f | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -34,208.737626 | [
[
0.021903,
0.021571,
0
],
[
-0.021909,
0.021576,
0
],
[
-0.021896,
-0.021577,
0
],
[
0.021886,
-0.02157,
0
],
[
0.000084,
-0.000086,
-0.0041
],
[
0.000084,
-0.000086,
0.0041
],
[
-0.005311,
0.005055,
0
],
... | [
[
-0.0004721625320528171,
-4.0265432858144513e-7,
0
],
[
-4.0265432858144513e-7,
-0.0004692432881706016,
0
],
[
0,
0,
-0.002088215679814447
]
] | false | null | null | null | null | null | 0.030749 | 0.013914 | null | CO_86dccb3604b0baef8c9422238 | 86dccb3604b0baef8c94222384de6a1e18278dc8ce0298d1aac57b450785031b71b478abc2150e35f124ef3448b7ffae92acaa9e957ddd904921aeb76e5c7aa1 | 95e6bbf9f98002e93f98931b370f3d005a9a3838bf814a04de10dc3f2eb60deb696305c2b6894dc918d148aefe1bcb831018d3661cbb526b6d833cd4ba53ece0 | [
[
5.829931,
0.000003,
0
],
[
0.000003,
5.829843,
0
],
[
0,
0,
5.845711
]
] | [
[
-0.08942,
-0.089383,
0
],
[
3.004397,
-0.089376,
0
],
[
3.004398,
3.004294,
0
],
[
-0.089418,
3.004293,
0
],
[
1.457483,
1.457461,
1.58828
],
[
1.457483,
1.457461,
4.257431
],
[
2.95595,
-0.040968,
2.922855... | [
true,
true,
true
] | Al6Fe10 | Al3Fe5 | A5B3 | [
"Al",
"Fe"
] | [
0.375,
0.625
] | [
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__96"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_53fa0e3fe6193b4d577e87f7e | 53fa0e3fe6193b4d577e87f7e30628c04c12cf6d8020874b5bd93d47810c9e52023e11198b8a61819266a700af39c96176796becca275af5d02c9a6a0f0c3801 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -34,208.737899 | [
[
0.015537,
0.015309,
0
],
[
-0.015535,
0.015301,
0
],
[
-0.015529,
-0.015306,
0
],
[
0.01553,
-0.015314,
0
],
[
0.000061,
-0.000061,
-0.002737
],
[
0.000061,
-0.000061,
0.002737
],
[
0.00218,
-0.002379,
0
... | [
[
-0.0005539561572382922,
-3.523253771277526e-7,
0
],
[
-3.523253771277526e-7,
-0.0005503825712702821,
0
],
[
0,
0,
-0.0020169621196629186
]
] | false | null | null | null | null | null | 0.021812 | 0.008758 | null | CO_2a526eb03630ef2af6130e21c | 2a526eb03630ef2af6130e21cc02ae20739481efe862b324b40ab7785fd8bc28145abd9d964b679782cd2e7eede289a5eccf421f97a00ac6d819a950ef940312 | 4d070ebc4ced110217f9a6983c4e4c9519ead6dcf31da319224536cfdea5893ecda414f3b0de7f644fc8a9d8d7df1ce83deda3f163e9f6c9f4360373218f7fb4 | [
[
5.830927,
0.000002,
0
],
[
0.000002,
5.830842,
0
],
[
0,
0,
5.843664
]
] | [
[
-0.088834,
-0.088804,
0
],
[
3.004269,
-0.088803,
0
],
[
3.00427,
3.004226,
0
],
[
-0.088833,
3.004225,
0
],
[
1.457732,
1.457711,
1.587548
],
[
1.457732,
1.457711,
4.256116
],
[
2.956105,
-0.040611,
2.9218... | [
true,
true,
true
] | Al6Fe10 | Al3Fe5 | A5B3 | [
"Al",
"Fe"
] | [
0.375,
0.625
] | [
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__97"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_eee3a5fc7fa8550682798eeaf | eee3a5fc7fa8550682798eeafe8c35e98dee7aa44aeefafabc18deb9941c13b1cc3a35cbcda90ba1bac2256ff9014a61fce6ec50812d17093acd906d745091d7 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -34,208.738171 | [
[
-0.000615,
-0.000582,
0
],
[
0.000631,
-0.000614,
0
],
[
0.000623,
0.000606,
0
],
[
-0.000602,
0.000566,
0
],
[
-0.000005,
0.000012,
-0.000297
],
[
-0.000005,
0.000012,
0.000297
],
[
0.016582,
-0.016646,
0
... | [
[
-0.00004231523132277402,
-1.007505507685096e-7,
0
],
[
-1.007505507685096e-7,
-0.000037579955436654076,
0
],
[
0,
0,
-0.0009753660819899413
]
] | false | null | null | null | null | null | 0.023496 | 0.007054 | null | CO_7db8dc0531969efac4f4a02ca | 7db8dc0531969efac4f4a02cab65e831dfb631e1aaadcdf030ef2cf0442dfbd3db6ff660a753b79def045af866a000fb8807bc121af4bea108f4e4454fb03f13 | 915bf8d33a79d6e57557f37494d5e71e848ce56087bdaca63f24cfd30ce70ca16e5a1a83a3e71b1a3f46f571b85760c5e7966f8efd625ec52b39fe6cd3013054 | [
[
5.832349,
0,
0
],
[
0,
5.832279,
0
],
[
0,
0,
5.835805
]
] | [
[
-0.087275,
-0.087274,
0
],
[
3.003427,
-0.087268,
0
],
[
3.003427,
3.003391,
0
],
[
-0.087275,
3.00339,
0
],
[
1.458087,
1.45807,
1.585063
],
[
1.458087,
1.45807,
4.250742
],
[
2.956126,
-0.039929,
2.917902... | [
true,
true,
true
] | Al6Fe10 | Al3Fe5 | A5B3 | [
"Al",
"Fe"
] | [
0.375,
0.625
] | [
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__98"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
PO_67aa54967634089281e217836 | 67aa54967634089281e217836a98f493fc1feb67a269c60974935657c68772861f6b89ed3db7bb663dee24573720a54ac628d7a8259e40100cbc5d0ac2e9b9e8 | 2026-04-14T14:11:16 | DS_ppukat7o9l6e_0 | 1 | ABINIT | DFT-PBE | -34,208.738443 | [
[
-0.003417,
-0.00335,
0
],
[
0.003432,
-0.003382,
0
],
[
0.003423,
0.003372,
0
],
[
-0.003404,
0.003335,
0
],
[
-0.000016,
0.000018,
0.000233
],
[
-0.000016,
0.000018,
-0.000233
],
[
0.015487,
-0.015529,
0
... | [
[
0.0002984037238267517,
5.039752133537439e-8,
0
],
[
5.039752133537439e-8,
0.0003028891032256001,
0
],
[
0,
0,
-0.0004621452706453831
]
] | false | null | null | null | null | null | 0.021932 | 0.007541 | null | CO_eae3a2f7fd438fb8aa17e1efc | eae3a2f7fd438fb8aa17e1efc10cc87d221ed1d27121d3f6ed4656b32b792388ff040a826b54661b766bef7d9893b93658101fcf7fefeedf4cd92bcd1f93f930 | 7cd8a01958b368d113ef3e62dbfc011c95b99ece81324561b37bffdfa142bb172649698f1426726bfa05782de4b35df734daac1b72b21fa4c34116a5fe38b6dc | [
[
5.832415,
0,
0
],
[
0,
5.832353,
0
],
[
0,
0,
5.833089
]
] | [
[
-0.087002,
-0.087001,
0
],
[
3.003227,
-0.086996,
0
],
[
3.003227,
3.003195,
0
],
[
-0.087002,
3.003195,
0
],
[
1.458104,
1.458088,
1.584209
],
[
1.458104,
1.458088,
4.24888
],
[
2.956218,
-0.040023,
2.9165... | [
true,
true,
true
] | Al6Fe10 | Al3Fe5 | A5B3 | [
"Al",
"Fe"
] | [
0.375,
0.625
] | [
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"FeAl-mMTP-MagneticForces__99"
] | null | {"input": {"description": "Constrained DFT (cDFT) with PAW PBE pseudopotentials. 6x6x6 k-point mesh. Plane-wave cutoff: 25 Hartree (~680 eV). Collinear magnetic moments fixed via cDFT constraints."}, "property_keys": {"atomic-forces": "fx,fy,fz", "cauchy-stress": "PlusStress", "energy": "Energy"}} | true | true | ,Al,Fe, |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.