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{
"id": "mp-1191975",
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"structure_string": "Sn4 Pb4 O14\n1.0\n0.000000 5.376564 5.376564\n5.376564 0.000000 5.376564\n5.376564 5.376564 0.000000\nSn Pb O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Sn\n0.125000 0.625000 0.125000 Sn\n0.125000 0.125000 0.625000 Sn\n0.125000 0.125000 0.125000 Sn\n0.125000 0.625000 0.625000 Pb\n0.625000 0.125000 0.625000 Pb\n0.625000 0.625000 0.125000 Pb\n0.625000 0.625000 0.625000 Pb\n0.792938 0.792938 0.207062 O\n0.207062 0.207062 0.792938 O\n0.792938 0.207062 0.792938 O\n0.207062 0.792938 0.207062 O\n0.207062 0.792938 0.792938 O\n0.792938 0.207062 0.207062 O\n0.457062 0.457062 0.042938 O\n0.042938 0.042938 0.457062 O\n0.457062 0.042938 0.457062 O\n0.042938 0.457062 0.042938 O\n0.042938 0.457062 0.457062 O\n0.457062 0.042938 0.042938 O\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n",
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{
"id": "mp-1262424",
"created_at": "2022-09-04T14:46:10.631025Z",
"structure_string": "Ti4 Al2 O8\n1.0\n0.000000 4.182697 4.182697\n4.182697 0.000000 4.182697\n4.182697 4.182697 0.000000\nTi Al O\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n0.368666 0.877111 0.877111 O\n0.372889 0.372889 0.881334 O\n0.372889 0.372889 0.372889 O\n0.372889 0.881334 0.372889 O\n0.877111 0.877111 0.368666 O\n0.881334 0.372889 0.372889 O\n0.877111 0.877111 0.877111 O\n0.877111 0.368666 0.877111 O\n",
"nsites": 14,
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"volume": 146.35218484316465,
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"formula_full": "Ti4 Al2 O8",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:13.459000Z",
"spacegroup": 227
},
{
"id": "mp-755316",
"created_at": "2022-09-04T14:46:10.908974Z",
"structure_string": "Dy4 Sb4 O14\n1.0\n0.000000 5.328019 5.328019\n5.328019 0.000000 5.328019\n5.328019 5.328019 0.000000\nDy Sb O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Dy\n0.125000 0.125000 0.625000 Dy\n0.625000 0.125000 0.125000 Dy\n0.125000 0.125000 0.125000 Dy\n0.625000 0.625000 0.625000 Sb\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.281290 0.718710 0.718710 O\n0.531290 0.968710 0.968710 O\n0.718710 0.281290 0.718710 O\n0.281290 0.281290 0.718710 O\n0.718710 0.718710 0.281290 O\n0.000000 0.000000 0.000000 O\n0.281290 0.718710 0.281290 O\n0.968710 0.531290 0.968710 O\n0.968710 0.968710 0.531290 O\n0.531290 0.531290 0.968710 O\n0.250000 0.250000 0.250000 O\n0.531290 0.968710 0.531290 O\n0.718710 0.281290 0.281290 O\n0.968710 0.531290 0.531290 O\n",
"nsites": 22,
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"elements": [
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"density": 7.47119403727475,
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"formula_full": "Dy4 Sb4 O14",
"formula_reduced": "Dy2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -164.22734731,
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"updated_at": "2021-11-28T01:37:23.407000Z",
"spacegroup": 227
},
{
"id": "mp-1103561",
"created_at": "2022-09-04T14:46:11.926681Z",
"structure_string": "Er4 Mg2 Se8\n1.0\n0.000000 5.813576 5.813576\n5.813576 0.000000 5.813576\n5.813576 5.813576 0.000000\nEr Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Er\n0.625000 0.125000 0.625000 Er\n0.625000 0.625000 0.125000 Er\n0.625000 0.625000 0.625000 Er\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.859521 0.380160 0.380160 Se\n0.380160 0.859521 0.380160 Se\n0.380160 0.380160 0.859521 Se\n0.380160 0.380160 0.380160 Se\n0.390479 0.869840 0.869840 Se\n0.869840 0.390479 0.869840 Se\n0.869840 0.869840 0.390479 Se\n0.869840 0.869840 0.869840 Se\n",
"nsites": 14,
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"density": 5.701720545196397,
"density_atomic": 0.03562607493882996,
"volume": 392.97059875492954,
"volume_molar": 16.90374471602619,
"formula_full": "Er4 Mg2 Se8",
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"formula_anonymous": "AB2C4",
"energy": -76.88801751999999,
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"updated_at": "2021-11-28T01:37:27.370000Z",
"spacegroup": 227
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{
"id": "mp-2579",
"created_at": "2022-09-04T14:46:12.152349Z",
"structure_string": "Ho2 Pt4\n1.0\n0.000000 3.840091 3.840091\n3.840091 0.000000 3.840091\n3.840091 3.840091 0.000000\nHo Pt\n2 4\ndirect\n0.500000 0.500000 0.500000 Ho\n0.750000 0.750000 0.750000 Ho\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n",
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"density": 16.277753295208274,
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"volume": 113.25425928839576,
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"formula_full": "Ho2 Pt4",
"formula_reduced": "HoPt2",
"formula_anonymous": "AB2",
"energy": -40.06743581,
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"updated_at": "2021-11-28T01:37:28.975000Z",
"spacegroup": 227
},
{
"id": "mp-1046873",
"created_at": "2022-09-04T14:46:13.204881Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n0.000000 4.738505 4.738505\n4.738505 0.000000 4.738505\n4.738505 4.738505 0.000000\nMg Sb O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.625000 Sb\n0.625000 0.125000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.125000 0.625000 0.125000 Sb\n0.877794 0.374069 0.374069 O\n0.374069 0.374069 0.877794 O\n0.374069 0.374069 0.374069 O\n0.372206 0.875931 0.875931 O\n0.875931 0.372206 0.875931 O\n0.875931 0.875931 0.372206 O\n0.374069 0.877794 0.374069 O\n0.875931 0.875931 0.875931 O\n",
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"elements": [
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"density": 5.178822542237085,
"density_atomic": 0.06579213963073455,
"volume": 212.79137718542827,
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"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -83.92794329,
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"updated_at": "2021-11-28T01:37:20.598000Z",
"spacegroup": 227
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{
"id": "mp-18852",
"created_at": "2022-09-04T14:46:13.531722Z",
"structure_string": "Na4 Mo2 O8\n1.0\n0.000000 4.622313 4.622313\n4.622313 0.000000 4.622313\n4.622313 4.622313 0.000000\nNa Mo O\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 Mo\n0.362714 0.362714 0.362714 O\n0.338143 0.887286 0.887286 O\n0.887286 0.887286 0.338143 O\n0.887286 0.338143 0.887286 O\n0.362714 0.362714 0.911857 O\n0.362714 0.911857 0.362714 O\n0.887286 0.887286 0.887286 O\n0.911857 0.362714 0.362714 O\n",
"nsites": 14,
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"density": 3.462290793206772,
"density_atomic": 0.07087939286273308,
"volume": 197.51862190908963,
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"formula_full": "Na4 Mo2 O8",
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"updated_at": "2021-11-28T01:37:25.471000Z",
"spacegroup": 227
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{
"id": "mp-18831",
"created_at": "2022-09-04T14:46:13.608005Z",
"structure_string": "Y4 Mn4 O14\n1.0\n0.000000 5.028728 5.028728\n5.028728 0.000000 5.028728\n5.028728 5.028728 0.000000\nY Mn O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.125000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.295066 0.295066 0.704934 O\n0.545066 0.545066 0.954934 O\n0.704934 0.295066 0.704934 O\n0.704934 0.295066 0.295066 O\n0.295066 0.704934 0.704934 O\n0.295066 0.704934 0.295066 O\n0.704934 0.704934 0.295066 O\n0.954934 0.545066 0.545066 O\n0.545066 0.954934 0.954934 O\n0.954934 0.954934 0.545066 O\n0.954934 0.545066 0.954934 O\n0.545066 0.954934 0.545066 O\n",
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{
"id": "mp-722912",
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"structure_string": "Hf12 Zn12 C4\n1.0\n0.000000 6.058282 6.058282\n6.058282 0.000000 6.058282\n6.058282 6.058282 0.000000\nHf Zn C\n12 12 4\ndirect\n0.438021 0.438021 0.061979 Hf\n0.061979 0.438021 0.061979 Hf\n0.438021 0.061979 0.061979 Hf\n0.061979 0.061979 0.438021 Hf\n0.438021 0.061979 0.438021 Hf\n0.061979 0.438021 0.438021 Hf\n0.811979 0.811979 0.188021 Hf\n0.188021 0.811979 0.188021 Hf\n0.811979 0.188021 0.188021 Hf\n0.188021 0.188021 0.811979 Hf\n0.811979 0.188021 0.811979 Hf\n0.188021 0.811979 0.811979 Hf\n0.831709 0.831709 0.504872 Zn\n0.831709 0.504872 0.831709 Zn\n0.504872 0.831709 0.831709 Zn\n0.831709 0.831709 0.831709 Zn\n0.418291 0.418291 0.745128 Zn\n0.418291 0.745128 0.418291 Zn\n0.745128 0.418291 0.418291 Zn\n0.418291 0.418291 0.418291 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.125000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.125000 0.125000 0.625000 C\n0.125000 0.625000 0.125000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.125000 0.125000 C\n",
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"formula_full": "Hf12 Zn12 C4",
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{
"id": "mp-504734",
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"structure_string": "Ti12 Co12 O4\n1.0\n0.000000 5.567739 5.567739\n5.567739 0.000000 5.567739\n5.567739 5.567739 0.000000\nTi Co O\n12 12 4\ndirect\n0.939506 0.939506 0.560494 Ti\n0.689506 0.310494 0.310494 Ti\n0.310494 0.689506 0.689506 Ti\n0.689506 0.689506 0.310494 Ti\n0.689506 0.310494 0.689506 Ti\n0.310494 0.689506 0.310494 Ti\n0.560494 0.939506 0.560494 Ti\n0.560494 0.939506 0.939506 Ti\n0.939506 0.560494 0.560494 Ti\n0.939506 0.560494 0.939506 Ti\n0.310494 0.310494 0.689506 Ti\n0.560494 0.560494 0.939506 Ti\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.920138 0.239585 0.920138 Co\n0.329862 0.329862 0.010415 Co\n0.010415 0.329862 0.329862 Co\n0.329862 0.329862 0.329862 Co\n0.239585 0.920138 0.920138 Co\n0.920138 0.920138 0.920138 Co\n0.920138 0.920138 0.239585 Co\n0.329862 0.010415 0.329862 Co\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
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{
"id": "mp-756229",
"created_at": "2022-09-04T14:46:14.910606Z",
"structure_string": "Na2 Sn4 O8\n1.0\n0.000000 4.723230 4.723230\n4.723230 0.000000 4.723230\n4.723230 4.723230 0.000000\nNa Sn O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.125000 0.625000 0.125000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.125000 0.125000 Sn\n0.125000 0.125000 0.625000 Sn\n0.893495 0.893495 0.893495 O\n0.356505 0.356505 0.930486 O\n0.319514 0.893495 0.893495 O\n0.893495 0.319514 0.893495 O\n0.356505 0.356505 0.356505 O\n0.893495 0.893495 0.319514 O\n0.356505 0.930486 0.356505 O\n0.930486 0.356505 0.356505 O\n",
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"elements": [
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],
"chemical_system": "Na-O-Sn",
"density": 5.112372920467835,
"density_atomic": 0.06643252462651439,
"volume": 210.74014691912453,
"volume_molar": 9.065048775214631,
"formula_full": "Na2 Sn4 O8",
"formula_reduced": "Na(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -85.37925509,
"energy_per_atom": -6.098518220714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -79.88325509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.870000Z",
"spacegroup": 227
},
{
"id": "mp-1408959",
"created_at": "2022-09-04T14:46:15.093092Z",
"structure_string": "Y2 Fe4 O8\n1.0\n0.000000 4.479005 4.479005\n4.479005 0.000000 4.479005\n4.479005 4.479005 0.000000\nY Fe O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Y\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.889292 0.332125 0.889292 O\n0.917875 0.360708 0.360708 O\n0.360708 0.360708 0.917875 O\n0.360708 0.360708 0.360708 O\n0.332125 0.889292 0.889292 O\n0.360708 0.917875 0.360708 O\n0.889292 0.889292 0.332125 O\n0.889292 0.889292 0.889292 O\n",
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"elements": [
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],
"chemical_system": "Fe-O-Y",
"density": 4.88971497741423,
"density_atomic": 0.0779028593349963,
"volume": 179.71099032190185,
"volume_molar": 7.73032057026779,
"formula_full": "Y2 Fe4 O8",
"formula_reduced": "Y(FeO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:25.068000Z",
"spacegroup": 227
}
]
}