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{
"id": "mp-505361",
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"structure_string": "Ti16 Fe8 O4\n1.0\n0.000000 5.679340 5.679340\n5.679340 0.000000 5.679340\n5.679340 5.679340 0.000000\nTi Fe O\n16 8 4\ndirect\n0.563401 0.936599 0.563401 Ti\n0.313401 0.686599 0.686599 Ti\n0.686599 0.313401 0.313401 Ti\n0.313401 0.686599 0.313401 Ti\n0.686599 0.686599 0.313401 Ti\n0.313401 0.313401 0.686599 Ti\n0.563401 0.563401 0.936599 Ti\n0.936599 0.563401 0.563401 Ti\n0.563401 0.936599 0.936599 Ti\n0.936599 0.936599 0.563401 Ti\n0.686599 0.313401 0.686599 Ti\n0.936599 0.563401 0.936599 Ti\n0.125000 0.125000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.914133 0.914133 0.914133 Fe\n0.992400 0.335867 0.335867 Fe\n0.335867 0.992400 0.335867 Fe\n0.335867 0.335867 0.992400 Fe\n0.914133 0.257600 0.914133 Fe\n0.914133 0.914133 0.257600 Fe\n0.257600 0.914133 0.914133 Fe\n0.335867 0.335867 0.335867 Fe\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n",
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{
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"formula_full": "Y4 Pt4 S14",
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{
"id": "mp-17619",
"created_at": "2022-09-04T14:45:22.729364Z",
"structure_string": "Sc4 Mn4 O14\n1.0\n5.949323 0.000016 3.434860\n1.983120 5.609093 3.434863\n0.000031 0.000026 6.869666\nSc Mn O\n4 4 14\ndirect\n0.500000 0.500001 0.500000 Sc\n0.500000 0.500001 0.000000 Sc\n0.000000 0.499999 0.500001 Sc\n0.500000 0.000001 0.500000 Sc\n0.000000 0.999999 0.000000 Mn\n0.999999 0.000000 0.500000 Mn\n0.500000 0.999999 0.000001 Mn\n0.000000 0.500000 0.000000 Mn\n0.913018 0.913018 0.336984 O\n0.663018 0.663018 0.086981 O\n0.336982 0.913017 0.913019 O\n0.913018 0.336982 0.913018 O\n0.336981 0.913019 0.336982 O\n0.913019 0.336980 0.336982 O\n0.086982 0.086982 0.663016 O\n0.086982 0.663018 0.086982 O\n0.375000 0.375000 0.375000 O\n0.625000 0.625000 0.624999 O\n0.336982 0.336981 0.913018 O\n0.663018 0.086982 0.086980 O\n0.086981 0.663020 0.663018 O\n0.663019 0.086981 0.663018 O\n",
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"formula_full": "Sc4 Mn4 O14",
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{
"id": "mp-21416",
"created_at": "2022-09-04T14:45:23.116258Z",
"structure_string": "Pu2 Al4\n1.0\n0.000000 3.769517 3.769517\n3.769517 0.000000 3.769517\n3.769517 3.769517 0.000000\nPu Al\n2 4\ndirect\n0.250000 0.250000 0.250000 Pu\n0.000000 0.000000 0.000000 Pu\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n",
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"formula_full": "Pu2 Al4",
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"energy": -45.39402711,
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"updated_at": "2021-11-28T01:37:04.641000Z",
"spacegroup": 227
},
{
"id": "mp-19318",
"created_at": "2022-09-04T14:45:23.150414Z",
"structure_string": "Ag4 Mo2 O8\n1.0\n0.000000 4.732562 4.732562\n4.732562 0.000000 4.732562\n4.732562 4.732562 0.000000\nAg Mo O\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Ag\n0.125000 0.125000 0.625000 Ag\n0.625000 0.125000 0.125000 Ag\n0.125000 0.125000 0.125000 Ag\n0.750000 0.750000 0.750000 Mo\n0.500000 0.500000 0.500000 Mo\n0.389626 0.389626 0.389626 O\n0.860374 0.418877 0.860374 O\n0.389626 0.831123 0.389626 O\n0.860374 0.860374 0.418877 O\n0.418877 0.860374 0.860374 O\n0.860374 0.860374 0.860374 O\n0.831123 0.389626 0.389626 O\n0.389626 0.389626 0.831123 O\n",
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"density": 5.885336508905655,
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"formula_full": "Ag4 Mo2 O8",
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"energy": -90.16147663,
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{
"id": "mp-1214732",
"created_at": "2022-09-04T14:45:25.616165Z",
"structure_string": "Ce2 Hf2 O28\n1.0\n-5.326627 -5.326627 0.000000\n-5.326627 0.000000 -5.326627\n0.000000 -5.326627 -5.326627\nCe Hf O\n2 2 28\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Hf\n0.875000 0.875000 0.875000 O\n0.375000 0.875000 0.875000 O\n0.875000 0.375000 0.875000 O\n0.875000 0.875000 0.375000 O\n0.517483 0.517483 0.179090 O\n0.785944 0.179090 0.517483 O\n0.179090 0.785944 0.517483 O\n0.517483 0.179090 0.517483 O\n0.964056 0.232517 0.570910 O\n0.232517 0.232517 0.570910 O\n0.517483 0.517483 0.785944 O\n0.179090 0.517483 0.785944 O\n0.232517 0.570910 0.232517 O\n0.964056 0.570910 0.232517 O\n0.785944 0.517483 0.179090 O\n0.232517 0.964056 0.232517 O\n0.570910 0.964056 0.232517 O\n0.517483 0.785944 0.517483 O\n0.570910 0.232517 0.964056 O\n0.232517 0.232517 0.964056 O\n0.179090 0.517483 0.517483 O\n0.517483 0.179090 0.785944 O\n0.785944 0.517483 0.517483 O\n0.517483 0.785944 0.179090 O\n0.232517 0.570910 0.964056 O\n0.570910 0.232517 0.232517 O\n0.232517 0.964056 0.570910 O\n0.964056 0.232517 0.232517 O\n",
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{
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"structure_string": "Sc8 Ir2\n1.0\n0.000000 5.075585 5.075585\n5.075585 0.000000 5.075585\n5.075585 5.075585 0.000000\nSc Ir\n8 2\ndirect\n0.389859 0.389859 0.389859 Sc\n0.389859 0.389859 0.830423 Sc\n0.389859 0.830423 0.389859 Sc\n0.860141 0.860141 0.419577 Sc\n0.860141 0.860141 0.860141 Sc\n0.830423 0.389859 0.389859 Sc\n0.860141 0.419577 0.860141 Sc\n0.419577 0.860141 0.860141 Sc\n0.000000 0.000000 0.000000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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{
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{
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"structure_string": "La2 Al40 Cr4\n1.0\n0.000000 7.261351 7.261351\n7.261351 0.000000 7.261351\n7.261351 7.261351 0.000000\nLa Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 La\n0.863579 0.863579 0.136421 Al\n0.136421 0.136421 0.863579 Al\n0.863579 0.136421 0.863579 Al\n0.136421 0.863579 0.136421 Al\n0.136421 0.863579 0.863579 Al\n0.863579 0.136421 0.136421 Al\n0.386421 0.386421 0.113579 Al\n0.113579 0.113579 0.386421 Al\n0.386421 0.113579 0.386421 Al\n0.113579 0.386421 0.113579 Al\n0.113579 0.386421 0.386421 Al\n0.386421 0.113579 0.113579 Al\n0.568054 0.297115 0.297115 Al\n0.297115 0.568054 0.837716 Al\n0.297115 0.837716 0.568054 Al\n0.837716 0.297115 0.297115 Al\n0.297115 0.297115 0.568054 Al\n0.568054 0.837716 0.297115 Al\n0.837716 0.568054 0.297115 Al\n0.297115 0.297115 0.837716 Al\n0.297115 0.568054 0.297115 Al\n0.837716 0.297115 0.568054 Al\n0.568054 0.297115 0.837716 Al\n0.297115 0.837716 0.297115 Al\n0.681946 0.952885 0.952885 Al\n0.952885 0.681946 0.412284 Al\n0.952885 0.412284 0.681946 Al\n0.412284 0.952885 0.952885 Al\n0.952885 0.952885 0.681946 Al\n0.681946 0.412284 0.952885 Al\n0.412284 0.681946 0.952885 Al\n0.952885 0.952885 0.412284 Al\n0.952885 0.681946 0.952885 Al\n0.412284 0.952885 0.681946 Al\n0.681946 0.952885 0.412284 Al\n0.952885 0.412284 0.952885 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
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],
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"formula_full": "La2 Al40 Cr4",
"formula_reduced": "La(Al10Cr)2",
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"is_stable": null,
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"updated_at": "2021-11-28T01:37:00.336000Z",
"spacegroup": 227
},
{
"id": "mp-1050",
"created_at": "2022-09-04T14:45:27.480914Z",
"structure_string": "Ni6 S8\n1.0\n0.000000 4.707786 4.707786\n4.707786 0.000000 4.707786\n4.707786 4.707786 0.000000\nNi S\n6 8\ndirect\n0.500000 0.500000 0.500000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.750000 0.750000 0.750000 Ni\n0.625000 0.125000 0.125000 Ni\n0.883266 0.883266 0.883266 S\n0.883266 0.883266 0.350201 S\n0.366734 0.366734 0.366734 S\n0.366734 0.366734 0.899799 S\n0.883266 0.350201 0.883266 S\n0.366734 0.899799 0.366734 S\n0.899799 0.366734 0.366734 S\n0.350201 0.883266 0.883266 S\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ni-S",
"density": 4.843488578442736,
"density_atomic": 0.06708847204293107,
"volume": 208.67966691864973,
"volume_molar": 8.976416628100173,
"formula_full": "Ni6 S8",
"formula_reduced": "Ni3S4",
"formula_anonymous": "A3B4",
"energy": -76.99930108,
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"formation_energy": null,
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"energy_uncorrected": -72.97530108,
"band_gap": 0.0,
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"total_magnetization": 0.0022792,
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"updated_at": "2021-11-28T01:37:11.015000Z",
"spacegroup": 227
}
]
}