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{
"id": "mp-1075911",
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{
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{
"id": "mp-570270",
"created_at": "2022-09-04T14:42:14.904224Z",
"structure_string": "Nb4 Se4 Cl12\n1.0\n7.097253 0.000000 0.000000\n0.000000 6.648759 0.000000\n0.000000 1.760108 12.009786\nNb Se Cl\n4 4 12\ndirect\n0.637953 0.928048 0.146196 Nb\n0.362047 0.928048 0.646196 Nb\n0.637953 0.071952 0.353804 Nb\n0.362047 0.071952 0.853804 Nb\n0.908755 0.837972 0.301285 Se\n0.908755 0.162028 0.198715 Se\n0.091245 0.837972 0.801285 Se\n0.091245 0.162028 0.698715 Se\n0.776055 0.348858 0.427828 Cl\n0.223945 0.348858 0.927828 Cl\n0.550877 0.764148 0.801884 Cl\n0.330298 0.852295 0.040906 Cl\n0.449123 0.764148 0.301884 Cl\n0.223945 0.651142 0.572172 Cl\n0.330298 0.147705 0.459094 Cl\n0.550877 0.235852 0.698116 Cl\n0.669702 0.147705 0.959094 Cl\n0.449123 0.235852 0.198116 Cl\n0.776055 0.651142 0.072172 Cl\n0.669702 0.852295 0.540906 Cl\n",
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"volume": 566.7168781400159,
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"formula_full": "Nb4 Se4 Cl12",
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},
{
"id": "mp-1068387",
"created_at": "2022-09-04T14:42:16.626923Z",
"structure_string": "La1 Ge3 Ru1\n1.0\n-2.227025 2.227025 5.099193\n2.227025 -2.227025 5.099193\n2.227025 2.227025 -5.099193\nLa Ge Ru\n1 3 1\ndirect\n0.999927 0.999927 0.000000 La\n0.423567 0.423567 0.000000 Ge\n0.259737 0.759737 0.500000 Ge\n0.759737 0.259737 0.500000 Ge\n0.658032 0.658032 0.000000 Ru\n",
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"spacegroup": 107
},
{
"id": "mp-5323",
"created_at": "2022-09-04T14:46:33.991697Z",
"structure_string": "Ce1 Al1 O3\n1.0\n3.786162 0.000000 0.000000\n0.000000 3.786162 0.000000\n0.000000 0.000000 3.786162\nCe Al O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Ce1 Al1 O3",
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"updated_at": "2021-11-28T01:37:37.181000Z",
"spacegroup": 221
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{
"id": "mp-23048",
"created_at": "2022-09-04T14:46:42.112302Z",
"structure_string": "Cs2 Mn2 Br6\n1.0\n3.929389 -6.805902 0.000000\n3.929389 6.805902 0.000000\n0.000000 0.000000 6.596405\nCs Mn Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.157286 0.842714 0.250000 Br\n0.842714 0.685427 0.750000 Br\n0.157286 0.314573 0.250000 Br\n0.842714 0.157286 0.750000 Br\n0.314573 0.157286 0.750000 Br\n0.685427 0.842714 0.250000 Br\n",
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"formula_full": "Cs2 Mn2 Br6",
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{
"id": "mp-22280",
"created_at": "2022-09-04T14:46:31.214006Z",
"structure_string": "Pr4 Ni4 O12\n1.0\n5.466772 0.000000 0.000000\n0.000000 5.485404 0.000000\n0.000000 0.000000 7.745292\nPr Ni O\n4 4 12\ndirect\n0.037453 0.991570 0.750000 Pr\n0.537453 0.508430 0.750000 Pr\n0.462547 0.491570 0.250000 Pr\n0.962547 0.008430 0.250000 Pr\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.719000 0.279720 0.458839 O\n0.219000 0.220280 0.041161 O\n0.781000 0.779720 0.541161 O\n0.281000 0.720280 0.958839 O\n0.281000 0.720280 0.541161 O\n0.781000 0.779720 0.958839 O\n0.219000 0.220280 0.458839 O\n0.719000 0.279720 0.041161 O\n0.510300 0.925375 0.250000 O\n0.010300 0.574625 0.250000 O\n0.989700 0.425375 0.750000 O\n0.489700 0.074625 0.750000 O\n",
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"density": 7.0807789709966595,
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"volume": 232.26157978942734,
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"formula_full": "Pr4 Ni4 O12",
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{
"id": "mp-1197679",
"created_at": "2022-09-04T14:46:38.094015Z",
"structure_string": "Na8 Se8 O24\n1.0\n2.951565 11.334265 0.000000\n-2.951565 11.334265 0.000000\n0.000000 2.141485 10.266653\nNa Se O\n8 8 24\ndirect\n0.081568 0.518527 0.216117 Na\n0.481473 0.918432 0.283883 Na\n0.918432 0.481473 0.783883 Na\n0.518527 0.081568 0.716117 Na\n0.849573 0.398571 0.166085 Na\n0.601429 0.150427 0.333915 Na\n0.150427 0.601429 0.833915 Na\n0.398571 0.849573 0.666085 Na\n0.945955 0.388218 0.457754 Se\n0.611782 0.054045 0.042246 Se\n0.054045 0.611782 0.542246 Se\n0.388218 0.945955 0.957754 Se\n0.170248 0.721306 0.114394 Se\n0.278694 0.829752 0.385606 Se\n0.829752 0.278694 0.885606 Se\n0.721306 0.170248 0.614394 Se\n0.775993 0.595350 0.565036 O\n0.404650 0.224007 0.934964 O\n0.224007 0.404650 0.434964 O\n0.595350 0.775993 0.065036 O\n0.231391 0.166200 0.476840 O\n0.833800 0.768609 0.023160 O\n0.768609 0.833800 0.523160 O\n0.166200 0.231391 0.976840 O\n0.881855 0.517433 0.307895 O\n0.482567 0.118145 0.192105 O\n0.118145 0.482567 0.692105 O\n0.517433 0.881855 0.807895 O\n0.105379 0.789195 0.958569 O\n0.210805 0.894621 0.541431 O\n0.894621 0.210805 0.041431 O\n0.789195 0.105379 0.458569 O\n0.954696 0.832027 0.211986 O\n0.167973 0.045304 0.288014 O\n0.045304 0.167973 0.788014 O\n0.832027 0.954696 0.711986 O\n0.421896 0.426928 0.143903 O\n0.573072 0.578104 0.356097 O\n0.578104 0.573072 0.856097 O\n0.426928 0.421896 0.643903 O\n",
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{
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"structure_string": "Mo4 Cl12 O4\n1.0\n14.274816 0.000000 0.000000\n0.000000 6.222478 0.000000\n0.000000 0.251287 6.249109\nMo Cl O\n4 12 4\ndirect\n0.664707 0.303405 0.968833 Mo\n0.164707 0.196595 0.031167 Mo\n0.335293 0.696595 0.031167 Mo\n0.835293 0.803405 0.968833 Mo\n0.928449 0.647198 0.715969 Cl\n0.428449 0.852802 0.284031 Cl\n0.071551 0.352802 0.284031 Cl\n0.571551 0.147198 0.715969 Cl\n0.687508 0.611340 0.735848 Cl\n0.187508 0.888660 0.264152 Cl\n0.312492 0.388660 0.264152 Cl\n0.812492 0.111340 0.735848 Cl\n0.806113 0.446306 0.158834 Cl\n0.306113 0.053694 0.841166 Cl\n0.193887 0.553694 0.841166 Cl\n0.693887 0.946306 0.158834 Cl\n0.585963 0.384110 0.150433 O\n0.085963 0.115890 0.849567 O\n0.414037 0.615890 0.849567 O\n0.914037 0.884110 0.150433 O\n",
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"formula_full": "Mo4 Cl12 O4",
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{
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{
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"structure_string": "Cs1 Te1 O3\n1.0\n4.259985 0.000000 0.000000\n0.000000 4.259985 0.000000\n0.000000 0.000000 4.259985\nCs Te O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Te\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -23.95310181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.903000Z",
"spacegroup": 221
}
]
}