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{
"id": "mp-1039222",
"created_at": "2022-09-04T14:42:56.146014Z",
"structure_string": "Mg3 Cd3\n1.0\n1.599098 5.854236 0.000000\n-1.599098 5.854236 0.000000\n0.000000 1.849754 7.076344\nMg Cd\n3 3\ndirect\n0.997957 0.997957 0.003660 Mg\n0.944615 0.944615 0.608783 Mg\n0.668245 0.668245 0.665764 Mg\n0.609495 0.609495 0.279936 Cd\n0.333858 0.333858 0.335537 Cd\n0.279162 0.279162 0.939654 Cd\n",
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{
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"updated_at": "2021-11-28T01:35:31.330000Z",
"spacegroup": 115
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{
"id": "mp-1042556",
"created_at": "2022-09-04T14:40:07.075298Z",
"structure_string": "Ba1 Cu1 W1 O5\n1.0\n3.838378 0.000000 0.000000\n0.000000 3.838378 0.000000\n0.000000 0.000000 8.991962\nBa Cu W O\n1 1 1 5\ndirect\n0.000000 0.000000 0.065513 Ba\n0.500000 0.500000 0.284335 Cu\n0.500000 0.500000 0.687645 W\n0.000000 0.500000 0.652642 O\n0.500000 0.000000 0.652642 O\n0.000000 0.500000 0.247527 O\n0.500000 0.000000 0.247527 O\n0.500000 0.500000 0.885984 O\n",
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"volume": 132.47988601305343,
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"formula_full": "Ba1 Cu1 W1 O5",
"formula_reduced": "BaCuWO5",
"formula_anonymous": "ABCD5",
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"updated_at": "2021-11-28T01:34:45.444000Z",
"spacegroup": 99
},
{
"id": "mp-1216765",
"created_at": "2022-09-04T14:42:13.907827Z",
"structure_string": "V2 Co9 W1\n1.0\n6.253535 -2.507194 0.000000\n6.253535 2.507194 0.000000\n5.248340 0.000000 4.224648\nV Co W\n2 9 1\ndirect\n0.781911 0.781911 0.781911 V\n0.999731 0.999731 0.999731 V\n0.281591 0.765984 0.281591 Co\n0.765984 0.281591 0.281591 Co\n0.281591 0.281591 0.765984 Co\n0.718405 0.230827 0.718405 Co\n0.230827 0.718405 0.718405 Co\n0.718405 0.718405 0.230827 Co\n0.997285 0.502473 0.502473 Co\n0.502473 0.502473 0.997285 Co\n0.502473 0.997285 0.502473 Co\n0.219325 0.219325 0.219325 W\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Co-V-W",
"density": 10.229867362177858,
"density_atomic": 0.09058310359456782,
"volume": 132.47503699707224,
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"formula_full": "V2 Co9 W1",
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"formula_anonymous": "AB2C9",
"energy": -96.72376652,
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"updated_at": "2021-11-28T01:35:39.756000Z",
"spacegroup": 160
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{
"id": "mp-1187301",
"created_at": "2022-09-04T14:47:54.874411Z",
"structure_string": "Tb3 Pr1\n1.0\n-2.553680 2.553680 5.078510\n2.553680 -2.553680 5.078510\n2.553680 2.553680 -5.078510\nTb Pr\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Pr\n",
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"density": 7.742585052095704,
"density_atomic": 0.030194701298483697,
"volume": 132.47357410357526,
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"formula_full": "Tb3 Pr1",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:38:31.298000Z",
"spacegroup": 139
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{
"id": "mp-1215403",
"created_at": "2022-09-04T14:45:30.727374Z",
"structure_string": "Zn1 Hg1 Te2\n1.0\n4.540609 0.000000 0.000000\n0.000000 4.540609 0.000000\n0.000000 0.000000 6.425131\nZn Hg Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.271782 Te\n0.500000 0.000000 0.728218 Te\n",
"nsites": 4,
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"density": 6.533448516152445,
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"volume": 132.46776167795232,
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"formula_full": "Zn1 Hg1 Te2",
"formula_reduced": "ZnHgTe2",
"formula_anonymous": "ABC2",
"energy": -9.93483792,
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"updated_at": "2021-11-28T01:36:56.932000Z",
"spacegroup": 115
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{
"id": "mp-7366",
"created_at": "2022-09-04T14:48:12.636998Z",
"structure_string": "Sr1 Ag2 Sn2\n1.0\n-2.383452 2.383452 5.829233\n2.383452 -2.383452 5.829233\n2.383452 2.383452 -5.829233\nSr Ag Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.377669 0.377669 0.000000 Sn\n0.622331 0.622331 0.000000 Sn\n",
"nsites": 5,
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"density": 6.779264853183332,
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"volume": 132.45984010694673,
"volume_molar": 15.953836043422536,
"formula_full": "Sr1 Ag2 Sn2",
"formula_reduced": "Sr(AgSn)2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:38:38.296000Z",
"spacegroup": 139
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{
"id": "mp-1407332",
"created_at": "2022-09-04T14:40:33.428542Z",
"structure_string": "La2 Zn1 Mo1 O6\n1.0\n4.851934 -2.897530 0.000000\n4.851934 2.897530 0.000000\n3.121556 0.000000 4.710927\nLa Zn Mo O\n2 1 1 6\ndirect\n0.750545 0.750545 0.750545 La\n0.249455 0.249455 0.249455 La\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n0.755656 0.339211 0.154052 O\n0.154052 0.755656 0.339211 O\n0.339211 0.154052 0.755656 O\n0.244344 0.660789 0.845948 O\n0.660789 0.845948 0.244344 O\n0.845948 0.244344 0.660789 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.70888853559429,
"density_atomic": 0.07549545450299833,
"volume": 132.45830581234327,
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"formula_full": "La2 Zn1 Mo1 O6",
"formula_reduced": "La2ZnMoO6",
"formula_anonymous": "ABC2D6",
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{
"id": "mp-1519126",
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"structure_string": "Na1 Nd1 Nb2 O6\n1.0\n0.000000 -4.045853 -4.045853\n4.045853 0.000000 -4.045853\n4.045853 -4.045853 0.000000\nNa Nd Nb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"density": 5.62956362577602,
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"volume": 132.45254075426172,
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"formula_full": "Na1 Nd1 Nb2 O6",
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{
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"structure_string": "Yb3 Cd1\n1.0\n5.097440 0.000000 0.000000\n0.000000 5.097440 0.000000\n0.000000 0.000000 5.097440\nYb Cd\n3 1\ndirect\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Cd\n",
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{
"id": "mp-1094559",
"created_at": "2022-09-04T14:43:35.509085Z",
"structure_string": "Li2 Mg4\n1.0\n1.599830 -2.770988 0.000000\n1.599830 2.770988 0.000000\n0.000000 0.000000 14.937826\nLi Mg\n2 4\ndirect\n0.333333 0.666667 0.582867 Li\n0.666667 0.333333 0.417133 Li\n0.333333 0.666667 0.915663 Mg\n0.666667 0.333333 0.748426 Mg\n0.333333 0.666667 0.251574 Mg\n0.666667 0.333333 0.084337 Mg\n",
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{
"id": "mp-1252148",
"created_at": "2022-09-04T14:42:44.469601Z",
"structure_string": "Al2 Cu4 O8\n1.0\n-2.604033 2.604033 4.882801\n2.604033 -2.604033 4.882801\n2.604033 2.604033 -4.882801\nAl Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.250000 Cu\n0.875000 0.625000 0.250000 Cu\n0.375000 0.625000 0.750000 Cu\n0.143363 0.651238 0.870389 O\n0.780849 0.272975 0.129611 O\n0.606637 0.598763 0.629611 O\n0.969151 0.977025 0.370389 O\n0.401238 0.030849 0.007874 O\n0.022975 0.393363 0.992126 O\n0.727025 0.856637 0.507874 O\n0.348763 0.219151 0.492126 O\n",
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"volume": 132.4408573145777,
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"formula_full": "Al2 Cu4 O8",
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]
}