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{
"id": "mp-1232281",
"created_at": "2022-09-04T14:45:15.576796Z",
"structure_string": "La4 Mg2 S8\n1.0\n0.000000 5.833833 5.833833\n5.833833 0.000000 5.833833\n5.833833 5.833833 0.000000\nLa Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 La\n0.625000 0.625000 0.125000 La\n0.125000 0.625000 0.625000 La\n0.625000 0.625000 0.625000 La\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.377035 0.377035 0.377035 S\n0.868895 0.377035 0.377035 S\n0.377035 0.868895 0.377035 S\n0.377035 0.377035 0.868895 S\n0.872965 0.872965 0.381105 S\n0.872965 0.381105 0.872965 S\n0.381105 0.872965 0.872965 S\n0.872965 0.872965 0.872965 S\n",
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{
"id": "mp-1212945",
"created_at": "2022-09-04T14:45:17.434128Z",
"structure_string": "Er8 Ir2\n1.0\n-5.376025 -5.376025 0.000000\n-5.376025 0.000000 -5.376025\n0.000000 -5.376025 -5.376025\nEr Ir\n8 2\ndirect\n0.611509 0.611509 0.611509 Er\n0.165472 0.611509 0.611509 Er\n0.611509 0.165472 0.611509 Er\n0.584528 0.138491 0.138491 Er\n0.138491 0.138491 0.138491 Er\n0.611509 0.611509 0.165472 Er\n0.138491 0.584528 0.138491 Er\n0.138491 0.138491 0.584528 Er\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"volume": 310.7519299785601,
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"formula_full": "Er8 Ir2",
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"spacegroup": 227
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{
"id": "mp-1311784",
"created_at": "2022-09-04T14:45:16.185254Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.119015 -0.002816 2.959558\n1.706095 4.823517 2.955490\n0.003592 -0.002442 5.912896\nMg Ni O\n2 4 8\ndirect\n0.124868 0.124852 0.124899 Mg\n0.875133 0.875151 0.875103 Mg\n0.499993 0.500006 0.000000 Ni\n0.499998 0.499998 0.499995 Ni\n0.000003 0.500001 0.499995 Ni\n0.500000 0.000007 0.499995 Ni\n0.737984 0.737853 0.738011 O\n0.261659 0.261780 0.714635 O\n0.261515 0.714733 0.261561 O\n0.714595 0.261719 0.261867 O\n0.738486 0.285264 0.738442 O\n0.285406 0.738277 0.738136 O\n0.262018 0.262144 0.261992 O\n0.738343 0.738216 0.285370 O\n",
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"density": 4.67881039024971,
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"volume": 146.00090869135863,
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"formula_full": "Mg2 Ni4 O8",
"formula_reduced": "Mg(NiO2)2",
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"energy": -87.68848141,
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"spacegroup": 227
},
{
"id": "mp-755869",
"created_at": "2022-09-04T14:45:16.438051Z",
"structure_string": "Dy4 Mn4 O14\n1.0\n0.000000 5.017615 5.017615\n5.017615 0.000000 5.017615\n5.017615 5.017615 0.000000\nDy Mn 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 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.295023 0.704977 0.704977 O\n0.545023 0.954977 0.954977 O\n0.704977 0.704977 0.295023 O\n0.295023 0.295023 0.704977 O\n0.000000 0.000000 0.000000 O\n0.704977 0.295023 0.704977 O\n0.295023 0.704977 0.295023 O\n0.954977 0.545023 0.954977 O\n0.545023 0.545023 0.954977 O\n0.954977 0.954977 0.545023 O\n0.250000 0.250000 0.250000 O\n0.545023 0.954977 0.545023 O\n0.704977 0.295023 0.295023 O\n0.954977 0.545023 0.545023 O\n",
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"elements": [
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"chemical_system": "Dy-Mn-O",
"density": 7.18857309524285,
"density_atomic": 0.08707644301093588,
"volume": 252.6515695782042,
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"formula_full": "Dy4 Mn4 O14",
"formula_reduced": "Dy2Mn2O7",
"formula_anonymous": "A2B2C7",
"energy": -188.04817501,
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"updated_at": "2021-11-28T01:36:55.139000Z",
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{
"id": "mp-1210792",
"created_at": "2022-09-04T14:45:16.289645Z",
"structure_string": "Li8 Al4\n1.0\n-4.819426 -4.819426 0.000000\n-4.819426 0.000000 -4.819426\n0.000000 -4.819426 -4.819426\nLi Al\n8 4\ndirect\n0.603447 0.603447 0.603447 Li\n0.189658 0.603447 0.603447 Li\n0.603447 0.189658 0.603447 Li\n0.560342 0.146553 0.146553 Li\n0.146553 0.146553 0.146553 Li\n0.603447 0.603447 0.189658 Li\n0.146553 0.560342 0.146553 Li\n0.146553 0.146553 0.560342 Li\n0.875000 0.875000 0.875000 Al\n0.375000 0.875000 0.875000 Al\n0.875000 0.375000 0.875000 Al\n0.875000 0.875000 0.375000 Al\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Al-Li",
"density": 1.212353069023473,
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"volume": 223.88033314246766,
"volume_molar": 11.235323996496946,
"formula_full": "Li8 Al4",
"formula_reduced": "Li2Al",
"formula_anonymous": "AB2",
"energy": -28.2626225,
"energy_per_atom": -2.3552185416666664,
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{
"id": "mp-669554",
"created_at": "2022-09-04T14:45:16.297555Z",
"structure_string": "Mn12 Si4 Ni8\n1.0\n0.000000 5.344063 5.344063\n5.344063 0.000000 5.344063\n5.344063 5.344063 0.000000\nMn Si Ni\n12 4 8\ndirect\n0.940535 0.559465 0.559465 Mn\n0.690535 0.309465 0.309465 Mn\n0.690535 0.690535 0.309465 Mn\n0.690535 0.309465 0.690535 Mn\n0.559465 0.940535 0.559465 Mn\n0.559465 0.940535 0.940535 Mn\n0.309465 0.690535 0.309465 Mn\n0.309465 0.690535 0.690535 Mn\n0.940535 0.940535 0.559465 Mn\n0.940535 0.559465 0.940535 Mn\n0.559465 0.559465 0.940535 Mn\n0.309465 0.309465 0.690535 Mn\n0.125000 0.125000 0.125000 Si\n0.125000 0.125000 0.625000 Si\n0.125000 0.625000 0.125000 Si\n0.625000 0.125000 0.125000 Si\n0.336071 0.991788 0.336071 Ni\n0.336071 0.336071 0.991788 Ni\n0.913929 0.258212 0.913929 Ni\n0.913929 0.913929 0.258212 Ni\n0.991788 0.336071 0.336071 Ni\n0.913929 0.913929 0.913929 Ni\n0.258212 0.913929 0.913929 Ni\n0.336071 0.336071 0.336071 Ni\n",
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"volume": 305.2422903462706,
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"formula_full": "Mn12 Si4 Ni8",
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"formula_anonymous": "AB2C3",
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"spacegroup": 227
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{
"id": "mp-646926",
"created_at": "2022-09-04T14:45:16.491841Z",
"structure_string": "Gd2 Ru4\n1.0\n0.000000 3.796468 3.796468\n3.796468 0.000000 3.796468\n3.796468 3.796468 0.000000\nGd Ru\n2 4\ndirect\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Gd\n0.125000 0.625000 0.625000 Ru\n0.625000 0.625000 0.125000 Ru\n0.625000 0.625000 0.625000 Ru\n0.625000 0.125000 0.625000 Ru\n",
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"updated_at": "2021-11-28T01:36:54.562000Z",
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{
"id": "mp-769673",
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"structure_string": "Tb4 Bi4 O14\n1.0\n0.000000 5.472159 5.472159\n5.472159 0.000000 5.472159\n5.472159 5.472159 0.000000\nTb Bi O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tb\n0.125000 0.125000 0.625000 Tb\n0.625000 0.125000 0.125000 Tb\n0.125000 0.125000 0.125000 Tb\n0.625000 0.625000 0.625000 Bi\n0.125000 0.625000 0.625000 Bi\n0.625000 0.125000 0.625000 Bi\n0.625000 0.625000 0.125000 Bi\n0.272554 0.727446 0.727446 O\n0.522554 0.977446 0.977446 O\n0.727446 0.272554 0.727446 O\n0.727446 0.727446 0.272554 O\n0.000000 0.000000 0.000000 O\n0.272554 0.727446 0.272554 O\n0.272554 0.272554 0.727446 O\n0.977446 0.522554 0.977446 O\n0.977446 0.977446 0.522554 O\n0.250000 0.250000 0.250000 O\n0.522554 0.522554 0.977446 O\n0.522554 0.977446 0.522554 O\n0.727446 0.272554 0.272554 O\n0.977446 0.522554 0.522554 O\n",
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{
"id": "mp-1208944",
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"structure_string": "Sm8 Rh2\n1.0\n-5.491237 -5.491237 0.000000\n-5.491237 0.000000 -5.491237\n0.000000 -5.491237 -5.491237\nSm Rh\n8 2\ndirect\n0.611299 0.611299 0.611299 Sm\n0.166102 0.611299 0.611299 Sm\n0.611299 0.166102 0.611299 Sm\n0.583898 0.138701 0.138701 Sm\n0.138701 0.138701 0.138701 Sm\n0.611299 0.611299 0.166102 Sm\n0.138701 0.583898 0.138701 Sm\n0.138701 0.138701 0.583898 Sm\n0.000000 0.000000 0.000000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"volume": 331.1620482297525,
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"formula_full": "Sm8 Rh2",
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{
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"structure_string": "Mn4 Sb4 O14\n1.0\n-5.148718 0.000000 -5.148718\n5.148718 -5.148718 0.000000\n-5.148718 -5.148718 0.000000\nMn Sb O\n4 4 14\ndirect\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.750000 0.375000 0.375000 O\n0.250000 0.625000 0.625000 O\n0.844603 0.922301 0.327699 O\n0.655397 0.327699 0.922301 O\n0.250000 0.922301 0.922301 O\n0.250000 0.327699 0.327699 O\n0.250000 0.327699 0.922301 O\n0.250000 0.922301 0.327699 O\n0.155397 0.077699 0.672301 O\n0.344603 0.672301 0.077699 O\n0.750000 0.077699 0.077699 O\n0.750000 0.672301 0.672301 O\n0.750000 0.672301 0.077699 O\n0.750000 0.077699 0.672301 O\n",
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{
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"structure_string": "Fe4 Si2 S8\n1.0\n0.000000 4.938438 4.938438\n4.938438 0.000000 4.938438\n4.938438 4.938438 0.000000\nFe Si S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.500000 0.500000 0.500000 Si\n0.750000 0.750000 0.750000 Si\n0.372486 0.882541 0.372486 S\n0.882541 0.372486 0.372486 S\n0.372486 0.372486 0.372486 S\n0.372486 0.372486 0.882541 S\n0.877514 0.367459 0.877514 S\n0.367459 0.877514 0.877514 S\n0.877514 0.877514 0.877514 S\n0.877514 0.877514 0.367459 S\n",
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{
"id": "mp-568863",
"created_at": "2022-09-04T14:45:17.624453Z",
"structure_string": "Li4 Eu8 C4 Br12 N8\n1.0\n0.000000 7.309135 7.309135\n7.309135 0.000000 7.309135\n7.309135 7.309135 0.000000\nLi Eu C Br N\n4 8 4 12 8\ndirect\n0.125000 0.625000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.125000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.461006 0.846331 0.846331 Eu\n0.403669 0.403669 0.788994 Eu\n0.788994 0.403669 0.403669 Eu\n0.846331 0.846331 0.846331 Eu\n0.403669 0.403669 0.403669 Eu\n0.846331 0.461006 0.846331 Eu\n0.846331 0.846331 0.461006 Eu\n0.403669 0.788994 0.403669 Eu\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n0.447473 0.052527 0.447473 Br\n0.052527 0.052527 0.447473 Br\n0.802527 0.197473 0.802527 Br\n0.197473 0.802527 0.802527 Br\n0.052527 0.447473 0.052527 Br\n0.197473 0.197473 0.802527 Br\n0.802527 0.802527 0.197473 Br\n0.447473 0.052527 0.052527 Br\n0.802527 0.197473 0.197473 Br\n0.052527 0.447473 0.447473 Br\n0.197473 0.802527 0.197473 Br\n0.447473 0.447473 0.052527 Br\n0.576210 0.576210 0.271370 N\n0.673790 0.673790 0.978630 N\n0.576210 0.576210 0.576210 N\n0.576210 0.271370 0.576210 N\n0.673790 0.978630 0.673790 N\n0.673790 0.673790 0.673790 N\n0.978630 0.673790 0.673790 N\n0.271370 0.576210 0.576210 N\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Eu",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Eu-Li-N",
"density": 5.023175314793642,
"density_atomic": 0.0460972008817205,
"volume": 780.9584814568542,
"volume_molar": 13.064005286247294,
"formula_full": "Li4 Eu8 C4 Br12 N8",
"formula_reduced": "LiEu2CBr3N2",
"formula_anonymous": "ABC2D2E3",
"energy": -273.3399382,
"energy_per_atom": -7.5927760611111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.0439382,
"band_gap": 1.0850999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0024746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.078000Z",
"spacegroup": 227
}
]
}