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{
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{
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"structure_string": "Cs2 Ga2 O4\n1.0\n0.000000 4.254310 4.254310\n4.254310 0.000000 4.254310\n4.254310 4.254310 0.000000\nCs Ga O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ga\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n",
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{
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{
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"structure_string": "Mn4 Hg4 O14\n1.0\n0.000189 5.074768 5.074796\n5.074625 0.000321 5.074666\n5.074853 5.074863 0.000093\nMn Hg O\n4 4 14\ndirect\n0.000001 0.999996 0.000002 Mn\n0.499998 0.000005 0.999994 Mn\n0.999997 0.000001 0.500000 Mn\n0.000009 0.499997 0.999998 Mn\n0.499998 0.000000 0.500001 Hg\n0.500001 0.500001 0.000000 Hg\n0.999999 0.499999 0.500002 Hg\n0.500000 0.500002 0.499998 Hg\n0.678880 0.071103 0.071108 O\n0.928910 0.321112 0.321115 O\n0.071091 0.071111 0.678893 O\n0.678878 0.678893 0.071103 O\n0.374968 0.374999 0.375004 O\n0.678868 0.071111 0.678883 O\n0.071087 0.678896 0.071110 O\n0.321126 0.928893 0.321116 O\n0.928905 0.928886 0.321112 O\n0.321129 0.321110 0.928892 O\n0.625031 0.625001 0.624996 O\n0.928916 0.321099 0.928893 O\n0.071089 0.678890 0.678883 O\n0.321116 0.928897 0.928894 O\n",
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{
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"structure_string": "In4 Si4 O14\n1.0\n0.000000 4.773434 4.773434\n4.773434 0.000000 4.773434\n4.773434 4.773434 0.000000\nIn Si O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.625000 0.625000 Si\n0.125000 0.625000 0.625000 Si\n0.625000 0.625000 0.125000 Si\n0.625000 0.125000 0.625000 Si\n0.696075 0.696075 0.303925 O\n0.946075 0.946075 0.553925 O\n0.303925 0.696075 0.303925 O\n0.303925 0.696075 0.696075 O\n0.696075 0.303925 0.303925 O\n0.696075 0.303925 0.696075 O\n0.946075 0.553925 0.946075 O\n0.553925 0.946075 0.553925 O\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.303925 0.303925 0.696075 O\n0.553925 0.946075 0.946075 O\n0.946075 0.553925 0.553925 O\n0.553925 0.553925 0.946075 O\n",
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{
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"structure_string": "Cr4 Co2 O8\n1.0\n1.728687 4.889415 2.994152\n0.000001 0.000000 5.988303\n3.457326 -4.889430 0.000001\nCr Co O\n4 2 8\ndirect\n0.500000 0.499998 0.500000 Cr\n0.500003 0.499997 0.000001 Cr\n0.999997 0.000003 0.499995 Cr\n0.999999 0.500001 0.499999 Cr\n0.250000 0.125000 0.125001 Co\n0.750000 0.875000 0.875000 Co\n0.477115 0.738557 0.738559 O\n0.522884 0.715672 0.261443 O\n0.977115 0.261443 0.261443 O\n0.977116 0.261442 0.715673 O\n0.022885 0.738557 0.738558 O\n0.022885 0.738558 0.284328 O\n0.522884 0.261443 0.261443 O\n0.477116 0.284328 0.738558 O\n",
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{
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"volume_molar": 5.394252883052167,
"formula_full": "Al4 Co4 O14",
"formula_reduced": "Al2Co2O7",
"formula_anonymous": "A2B2C7",
"energy": -153.35471328,
"energy_per_atom": -6.970668785454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.18471328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.691000Z",
"spacegroup": 227
},
{
"id": "mp-1077241",
"created_at": "2022-09-04T14:48:14.758914Z",
"structure_string": "Y2 Cu4\n1.0\n0.000000 3.730595 3.730595\n3.730595 0.000000 3.730595\n3.730595 3.730595 0.000000\nY Cu\n2 4\ndirect\n0.500000 0.500000 0.500000 Y\n0.750000 0.750000 0.750000 Y\n0.625000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.125000 0.125000 0.125000 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Y",
"Cu"
],
"chemical_system": "Cu-Y",
"density": 6.908189054741682,
"density_atomic": 0.05778125138568169,
"volume": 103.8399109765008,
"volume_molar": 10.422309340105947,
"formula_full": "Y2 Cu4",
"formula_reduced": "YCu2",
"formula_anonymous": "AB2",
"energy": -30.25949578,
"energy_per_atom": -5.043249296666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.25949578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.796000Z",
"spacegroup": 227
}
]
}