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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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[
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PO_3f0cee79accf3966c72824f58 | 3f0cee79accf3966c72824f58247347f77aa5788d7375ebf04907f2718bc6128d9931b7a03bd64e35829e228b19ba1c4e42ef80aff36d2b2c57af1048d2d2bff | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -44,194.594194 | [
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PO_4f42e14666c656baf90322a83 | 4f42e14666c656baf90322a8325dfe7b3e71183129706296dd42ae23c69db83cbb4b7e58ceca19f500b10b0adf0f50af70418eb45359aa4035087fbec2b427b3 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -34,208.429866 | [
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] | false | null | null | null | null | null | 0.013242 | 0.008133 | null | CO_b35b04f20bbac6eaea890ab45 | b35b04f20bbac6eaea890ab4558af6199623442cadbefa59cade60f6a0459c6792c35c57daf68f86fa4c3ccd690df440ef2b7f2ca19f3121a81a5fddf0655800 | 52037f9d4b23836fa296fb809fe3e8c1fd4137d24f3e77849fe2969ebe0580bd966c4e4e75c82f006484f2676aea25c06c1b516a2647e4eae7602343094b71df | [
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[
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[
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[
2.852026,
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... | [
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-Verification__295"
] | 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_ca06c0d293ea5c001a72ca6dd | ca06c0d293ea5c001a72ca6dd2e271f487f8c5a9f173cd30c6e7794f2cdd743c7374e27ca4e76d52e7b8768d4acce92a8089f5d3bd8bbf81eaa9ee58c69834d0 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -34,210.019283 | [
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],
[
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[
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[
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[
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],
[
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[
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0.0001599670416456749
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[
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0.0001599670416456749,
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[
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... | [
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-Verification__296"
] | 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_3bf030f6448416c3913718bd3 | 3bf030f6448416c3913718bd3e49a6aa6efb7b319aa35def1584050f5d1dac7da21cf53fbe9e9dafcad54e86ffe400352938c53e2366185d3fc90cc474bc0717 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -34,210.014929 | [
[
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[
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0.015088
],
[
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[
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[
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[
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],
[
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[
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] | false | null | null | null | null | null | 0.113586 | 0.06461 | null | CO_b35b04f20bbac6eaea890ab45 | b35b04f20bbac6eaea890ab4558af6199623442cadbefa59cade60f6a0459c6792c35c57daf68f86fa4c3ccd690df440ef2b7f2ca19f3121a81a5fddf0655800 | 52037f9d4b23836fa296fb809fe3e8c1fd4137d24f3e77849fe2969ebe0580bd966c4e4e75c82f006484f2676aea25c06c1b516a2647e4eae7602343094b71df | [
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[
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[
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[
2.852026,
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... | [
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-Verification__297"
] | 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_f1f5a770080adc38e7c920911 | f1f5a770080adc38e7c9209114608832633d47c7f7a1c16cf4478e3f634fa612d7b4e85358dff3a73a12ea22ec5e545e643b0d524f616851623d361104989893 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -34,210.014929 | [
[
0.03321,
0.014489,
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],
[
-0.033362,
0.01173,
-0.033065
],
[
0.026041,
-0.014589,
-0.033038
],
[
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0.014602,
0.033035
],
[
-0.033237,
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0.025621
],
[
0.033302,
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0.032998
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[
0.0... | [
[
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],
[
-0.00042932679682848574,
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],
[
-0.0004942393187466158,
-0.0006775106400715397,
-0.0014881654999983956
]
] | false | null | null | null | null | null | 0.098513 | 0.067383 | null | CO_b35b04f20bbac6eaea890ab45 | b35b04f20bbac6eaea890ab4558af6199623442cadbefa59cade60f6a0459c6792c35c57daf68f86fa4c3ccd690df440ef2b7f2ca19f3121a81a5fddf0655800 | 52037f9d4b23836fa296fb809fe3e8c1fd4137d24f3e77849fe2969ebe0580bd966c4e4e75c82f006484f2676aea25c06c1b516a2647e4eae7602343094b71df | [
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[
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[
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[
0,
0,
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[
2.852026,
2.852026,
0
],
... | [
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-Verification__298"
] | 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_950e9dedee53b608dcf82a95b | 950e9dedee53b608dcf82a95b727a9057dc45b078366d1487d9304d5a999484c136a229b85a43f09cfa040ad6c94f08f0d236e7d8cc44f67d5a8cfdcd7dd1d37 | 2026-04-14T14:30:09 | DS_5aea6ukansx8_0 | 1 | ABINIT | DFT-PBE | -34,209.932207 | [
[
0.004161,
0.01998,
-0.002638
],
[
-0.004297,
0.015757,
-0.002947
],
[
0.003132,
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[
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0.020085,
0.003128
],
[
-0.004239,
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0.002583
],
[
0.004198,
-0.01508,
0.002988
],
[
0.000... | [
[
0.00385642991923143,
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[
0.00028822948638205473,
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],
[
0.0001640082462143308,
-0.0011045043147957215,
0.003691699644467499
]
] | false | null | null | null | null | null | 0.184726 | 0.099504 | null | CO_b35b04f20bbac6eaea890ab45 | b35b04f20bbac6eaea890ab4558af6199623442cadbefa59cade60f6a0459c6792c35c57daf68f86fa4c3ccd690df440ef2b7f2ca19f3121a81a5fddf0655800 | 52037f9d4b23836fa296fb809fe3e8c1fd4137d24f3e77849fe2969ebe0580bd966c4e4e75c82f006484f2676aea25c06c1b516a2647e4eae7602343094b71df | [
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[
0,
0,
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[
2.852026,
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],
... | [
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-Verification__299"
] | 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, |
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