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{
"id": "mp-1277476",
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{
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"formula_full": "Ba2 Eu2 Nb2 Bi2 O12",
"formula_reduced": "BaEuNbBiO6",
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{
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"structure_string": "Nd1 Cu2 Si2\n1.0\n-2.032624 2.032624 4.988009\n2.032624 -2.032624 4.988009\n2.032624 2.032624 -4.988009\nNd Cu Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.620605 0.620605 0.000000 Si\n0.379395 0.379395 0.000000 Si\n",
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{
"id": "mp-9948",
"created_at": "2022-09-04T14:44:25.978856Z",
"structure_string": "V5 Te4\n1.0\n-4.847713 4.847713 1.988259\n4.847713 -4.847713 1.988259\n4.847713 4.847713 -1.988259\nV Te\n5 4\ndirect\n0.000000 0.000000 0.000000 V\n0.660291 0.410488 0.070779 V\n0.410488 0.339709 0.750197 V\n0.589512 0.660291 0.249803 V\n0.339709 0.589512 0.929221 V\n0.926096 0.276012 0.202109 Te\n0.276012 0.073904 0.349916 Te\n0.723988 0.926096 0.650084 Te\n0.073904 0.723988 0.797891 Te\n",
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"formula_full": "V5 Te4",
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{
"id": "mp-29242",
"created_at": "2022-09-04T14:44:25.993137Z",
"structure_string": "Ba3 Pb1 O1\n1.0\n5.552996 0.000000 0.000000\n0.000000 5.552996 0.000000\n0.000000 0.000000 5.552996\nBa Pb O\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ba3 Pb1 O1",
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"updated_at": "2021-11-28T01:36:36.320000Z",
"spacegroup": 221
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{
"id": "mp-8065",
"created_at": "2022-09-04T14:44:26.042698Z",
"structure_string": "K2 Ti6 O13\n1.0\n1.910103 7.912138 0.000000\n-1.910103 7.912138 0.000000\n0.000000 1.617068 9.093811\nK Ti O\n2 6 13\ndirect\n0.455528 0.455528 0.750658 K\n0.544472 0.544472 0.249342 K\n0.231566 0.231566 0.223593 Ti\n0.768434 0.768434 0.776407 Ti\n0.171533 0.171533 0.562545 Ti\n0.828467 0.828467 0.437455 Ti\n0.114675 0.114675 0.904022 Ti\n0.885325 0.885325 0.095978 Ti\n0.166427 0.166427 0.085504 O\n0.833573 0.833573 0.914496 O\n0.357886 0.357886 0.112073 O\n0.642114 0.642114 0.887927 O\n0.134843 0.134843 0.385158 O\n0.865157 0.865157 0.614842 O\n0.296636 0.296636 0.428588 O\n0.703364 0.703364 0.571412 O\n0.000000 0.000000 0.000000 O\n0.760632 0.760632 0.239926 O\n0.239368 0.239368 0.760074 O\n0.921401 0.921401 0.290215 O\n0.078599 0.078599 0.709785 O\n",
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"volume": 274.8695045540878,
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"formula_full": "K2 Ti6 O13",
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"spacegroup": 12
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{
"id": "mp-21422",
"created_at": "2022-09-04T14:44:26.226641Z",
"structure_string": "Y2 Co2 C2\n1.0\n3.626922 0.000000 0.000000\n0.000000 3.626922 0.000000\n0.000000 0.000000 6.948279\nY Co C\n2 2 2\ndirect\n0.000000 0.000000 0.750000 Y\n0.000000 0.000000 0.250000 Y\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:44:26.736350Z",
"structure_string": "Rb4 As6\n1.0\n0.000000 5.153225 7.775412\n4.661967 0.000000 7.775412\n4.661967 5.153225 0.000000\nRb As\n4 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.738359 0.261641 0.738359 Rb\n0.261641 0.738359 0.261641 Rb\n0.147201 0.696931 0.852799 As\n0.303069 0.852799 0.696931 As\n0.852799 0.303069 0.147201 As\n0.696931 0.147201 0.303069 As\n0.843428 0.843428 0.156572 As\n0.156572 0.156572 0.843428 As\n",
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"elements": [
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"volume": 373.5955600069635,
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{
"id": "mp-1174068",
"created_at": "2022-09-04T14:44:26.754318Z",
"structure_string": "Li6 Mn4 O10\n1.0\n2.840518 0.000007 0.395855\n-0.103864 5.761832 0.745232\n-2.958292 -0.037046 10.839536\nLi Mn O\n6 4 10\ndirect\n0.600108 0.700077 0.200040 Li\n0.600045 0.199916 0.199954 Li\n0.182820 0.913006 0.365788 Li\n0.017234 0.486983 0.034246 Li\n0.411960 0.295516 0.823827 Li\n0.788109 0.104659 0.576093 Li\n0.189962 0.405158 0.379891 Mn\n0.795392 0.608302 0.591006 Mn\n0.010010 0.994664 0.020100 Mn\n0.404492 0.791778 0.808954 Mn\n0.286977 0.380740 0.574091 O\n0.912978 0.019305 0.825967 O\n0.505454 0.767160 0.010988 O\n0.694525 0.632745 0.389015 O\n0.696692 0.177722 0.393363 O\n0.503271 0.222184 0.006610 O\n0.900092 0.563886 0.800133 O\n0.299821 0.836221 0.599895 O\n0.091742 0.955507 0.183512 O\n0.108315 0.444470 0.216526 O\n",
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"formula_full": "Li6 Mn4 O10",
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"energy": -139.99803986,
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{
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"created_at": "2022-09-04T14:44:26.791122Z",
"structure_string": "Lu1 Sb1 Pt1\n1.0\n0.000000 3.267263 3.267263\n3.267263 0.000000 3.267263\n3.267263 3.267263 0.000000\nLu Sb Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n",
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"density": 11.707523979031421,
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"formula_full": "Lu1 Sb1 Pt1",
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{
"id": "mp-1218944",
"created_at": "2022-09-04T14:44:25.970508Z",
"structure_string": "Sr10 Mg2 Fe3 Mo5 O30\n1.0\n5.611524 5.614725 0.003054\n8.449330 -2.837245 4.051241\n5.623850 -0.016665 -8.095112\nSr Mg Fe Mo O\n10 2 3 5 30\ndirect\n0.750043 0.494911 0.498370 Sr\n0.147893 0.301127 0.899342 Sr\n0.546371 0.100686 0.299812 Sr\n0.943631 0.903078 0.701860 Sr\n0.362131 0.701233 0.099804 Sr\n0.256369 0.496922 0.498140 Sr\n0.653629 0.299314 0.900188 Sr\n0.052107 0.098873 0.300658 Sr\n0.449957 0.905089 0.701630 Sr\n0.837869 0.698767 0.100196 Sr\n0.800228 0.599004 0.799501 Mg\n0.399772 0.800996 0.400499 Mg\n0.997737 0.002347 0.000157 Fe\n0.600000 0.200000 0.600000 Fe\n0.202263 0.397653 0.199843 Fe\n0.700579 0.399918 0.200643 Mo\n0.100000 0.200000 0.600000 Mo\n0.499421 0.000082 0.999357 Mo\n0.902289 0.796185 0.398141 Mo\n0.297711 0.603815 0.801859 Mo\n0.341634 0.703600 0.613586 O\n0.753833 0.494611 0.001819 O\n0.147719 0.302813 0.398975 O\n0.550996 0.099559 0.797602 O\n0.953918 0.892800 0.202647 O\n0.649004 0.300441 0.402398 O\n0.052281 0.097187 0.801025 O\n0.446167 0.905389 0.198181 O\n0.858366 0.696400 0.586414 O\n0.246082 0.507200 0.997353 O\n0.192183 0.796268 0.902753 O\n0.796380 0.991488 0.495306 O\n0.387497 0.207042 0.095348 O\n0.993729 0.391297 0.695369 O\n0.585903 0.596113 0.302836 O\n0.007817 0.603732 0.297247 O\n0.614097 0.803887 0.897164 O\n0.206271 0.008703 0.504631 O\n0.812503 0.192958 0.104652 O\n0.403620 0.408512 0.704694 O\n0.637109 0.831794 0.415257 O\n0.232707 0.031762 0.015871 O\n0.825010 0.230459 0.616978 O\n0.434190 0.429710 0.214107 O\n0.036657 0.631401 0.814856 O\n0.562891 0.568206 0.784743 O\n0.163343 0.768599 0.385144 O\n0.765810 0.970290 0.985893 O\n0.374990 0.169541 0.583022 O\n0.967293 0.368238 0.184129 O\n",
"nsites": 50,
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"formula_full": "Sr10 Mg2 Fe3 Mo5 O30",
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{
"id": "mp-1221932",
"created_at": "2022-09-04T14:44:25.981227Z",
"structure_string": "Mg1 Zn1 Ag2\n1.0\n3.137261 0.000000 0.000000\n0.000000 3.137261 0.000000\n0.000000 0.000000 7.159237\nMg Zn Ag\n1 1 2\ndirect\n0.500000 0.500000 0.250000 Mg\n0.500000 0.500000 0.750000 Zn\n0.000000 0.000000 0.982261 Ag\n0.000000 0.000000 0.517739 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Ag"
],
"chemical_system": "Ag-Mg-Zn",
"density": 7.198164288923391,
"density_atomic": 0.056766478061881384,
"volume": 70.46412137176421,
"volume_molar": 10.608621435762208,
"formula_full": "Mg1 Zn1 Ag2",
"formula_reduced": "MgZnAg2",
"formula_anonymous": "ABC2",
"energy": -9.10095129,
"energy_per_atom": -2.2752378225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.10095129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.955000Z",
"spacegroup": 123
}
]
}