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{
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{
"id": "jvasp-78581",
"created_at": "2022-09-04T14:37:08.801349Z",
"updated_at": "2022-09-04T14:37:08.801368Z",
"structure_string": "Mg1 Sb1\n1.0\n3.772516 -0.000000 0.000000\n-1.886259 3.267096 -0.000000\n0.000000 0.000000 4.196146\nMg Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666668 0.333333 0.500000 Sb\n",
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{
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"created_at": "2022-09-04T14:37:20.121611Z",
"updated_at": "2022-09-04T14:37:20.121636Z",
"structure_string": "Ca8 Sn4\n1.0\n5.095738 0.000000 0.000000\n0.000000 7.703334 0.000000\n0.000000 0.000000 9.496933\nCa Sn\n8 4\ndirect\n0.750000 0.334518 0.072296 Ca\n0.250000 0.665481 0.927704 Ca\n0.750000 0.834518 0.427704 Ca\n0.250000 0.165481 0.572296 Ca\n0.750000 0.479295 0.691277 Ca\n0.250000 0.520705 0.308723 Ca\n0.750000 0.979294 0.808723 Ca\n0.250000 0.020705 0.191277 Ca\n0.750000 0.753025 0.104977 Sn\n0.250000 0.246975 0.895023 Sn\n0.750000 0.253025 0.395023 Sn\n0.250000 0.746974 0.604977 Sn\n",
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{
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"updated_at": "2022-09-04T14:37:33.743561Z",
"structure_string": "Ir4 N8\n1.0\n0.000000 4.882553 0.001526\n4.936911 0.000000 0.000000\n0.000000 -1.517086 -4.681582\nIr N\n4 8\ndirect\n0.233395 0.499796 0.720791 Ir\n0.766603 0.999796 0.779207 Ir\n0.766603 0.500204 0.279207 Ir\n0.233395 0.000204 0.220792 Ir\n0.324697 0.913684 0.659060 N\n0.675301 0.413684 0.840939 N\n0.675302 0.086316 0.340939 N\n0.324697 0.586316 0.159060 N\n0.185789 0.402676 0.299408 N\n0.814210 0.902676 0.200591 N\n0.814210 0.597324 0.700591 N\n0.185788 0.097324 0.799408 N\n",
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"elements": [
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"volume": 112.83683896422882,
"volume_molar": 5.662661059633655,
"formula_full": "Ir4 N8",
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"spacegroup": 14
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{
"id": "jvasp-34153",
"created_at": "2022-09-04T14:37:20.129604Z",
"updated_at": "2022-09-04T14:37:20.129624Z",
"structure_string": "Tb6 Br7\n1.0\n3.693849 -0.000000 0.676512\n1.164623 9.735090 4.063714\n-0.042966 0.193085 10.657321\nTb Br\n6 7\ndirect\n0.128085 0.299782 0.444046 Tb\n0.871913 0.700217 0.555954 Tb\n0.319407 0.002075 0.359112 Tb\n0.680592 -0.002075 0.640888 Tb\n0.774362 0.300459 0.150816 Tb\n0.225636 0.699541 0.849183 Tb\n0.499999 0.500000 0.500000 Br\n0.048249 0.169783 0.733718 Br\n0.951750 0.830216 0.266282 Br\n0.163300 0.515318 0.158083 Br\n0.836699 0.484682 0.841917 Br\n0.397660 0.152451 0.052228 Br\n0.602339 0.847549 0.947771 Br\n",
"nsites": 13,
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"elements": [
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"density": 6.597613746302057,
"density_atomic": 0.03414103092260522,
"volume": 380.77350474477123,
"volume_molar": 17.639012640396462,
"formula_full": "Tb6 Br7",
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"formula_anonymous": "A6B7",
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"spacegroup": 12
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{
"id": "jvasp-9647",
"created_at": "2022-09-04T14:37:28.305169Z",
"updated_at": "2022-09-04T14:37:28.305198Z",
"structure_string": "Bi4 O8\n1.0\n6.659668 -0.005704 -0.008672\n-3.324183 6.198740 -0.006719\n-3.323182 -1.842897 5.918855\nBi O\n4 8\ndirect\n0.499971 0.000020 0.499972 Bi\n0.500070 0.000100 0.000015 Bi\n0.999926 0.999926 0.499975 Bi\n0.000111 0.500015 0.500099 Bi\n0.448632 0.189219 0.708170 O\n0.478523 0.787880 0.712204 O\n0.021543 0.787788 0.712192 O\n0.051262 0.791701 0.310782 O\n0.948669 0.208156 0.689221 O\n0.978436 0.212119 0.287793 O\n0.521645 0.212297 0.287894 O\n0.551220 0.810786 0.291688 O\n",
"nsites": 12,
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"elements": [
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"density": 6.562265963693816,
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"volume": 243.91292766974186,
"volume_molar": 12.240649863424036,
"formula_full": "Bi4 O8",
"formula_reduced": "BiO2",
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"spacegroup": 74
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{
"id": "jvasp-58370",
"created_at": "2022-09-04T14:37:15.013982Z",
"updated_at": "2022-09-04T14:37:15.014003Z",
"structure_string": "Si4 O8\n1.0\n4.902273 0.000000 0.000000\n-2.451137 4.441455 0.000000\n0.000000 0.000000 8.163485\nSi O\n4 8\ndirect\n0.770344 0.326300 0.813108 Si\n0.444044 0.673699 0.686891 Si\n0.229654 0.673699 0.313109 Si\n0.555954 0.326300 0.186891 Si\n0.575810 0.434425 0.693845 O\n0.141385 0.565574 0.806154 O\n0.424188 0.565574 0.193846 O\n0.858613 0.434425 0.306154 O\n0.348654 0.697307 0.500000 O\n0.651345 0.302691 0.000000 O\n0.282969 0.000000 0.250000 O\n0.717031 0.000000 0.750000 O\n",
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"elements": [
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"density": 2.2452863521109907,
"density_atomic": 0.06751229753991655,
"volume": 177.74539509494574,
"volume_molar": 8.92006490586314,
"formula_full": "Si4 O8",
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"spacegroup": 20
},
{
"id": "jvasp-36567",
"created_at": "2022-09-04T14:37:28.287608Z",
"updated_at": "2022-09-04T14:37:28.287621Z",
"structure_string": "Cr4 N8\n1.0\n0.000000 4.652210 -0.014796\n4.570515 0.000000 0.000000\n0.000000 -3.622577 -7.339661\nCr N\n4 8\ndirect\n0.010568 0.488966 0.489594 Cr\n0.010568 0.511033 0.989594 Cr\n0.307311 0.122638 0.869196 Cr\n0.307311 0.877361 0.369196 Cr\n0.302814 0.255478 0.077063 N\n0.302814 0.744521 0.577063 N\n0.656855 0.266940 0.893986 N\n0.656855 0.733059 0.393986 N\n0.146905 0.226180 0.388982 N\n0.146904 0.773819 0.888982 N\n0.022914 0.294903 0.676369 N\n0.022915 0.705096 0.176369 N\n",
"nsites": 12,
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"elements": [
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"N"
],
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"density": 3.3999223740046087,
"density_atomic": 0.07677142507978968,
"volume": 156.30815746260046,
"volume_molar": 7.844247718133536,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy_above_hull": 4.552011299999998,
"spacegroup": 7
},
{
"id": "jvasp-20241",
"created_at": "2022-09-04T14:37:33.737021Z",
"updated_at": "2022-09-04T14:37:33.737057Z",
"structure_string": "Th1 Te1\n1.0\n3.867657 0.000000 -0.000000\n0.000000 3.867657 -0.000000\n0.000000 0.000000 3.867657\nTh Te\n1 1\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Te\n",
"nsites": 2,
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"elements": [
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"density": 10.322167152089799,
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"volume": 57.855394091862635,
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"formula_full": "Th1 Te1",
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"spacegroup": 221
},
{
"id": "jvasp-57569",
"created_at": "2022-09-04T14:37:20.150671Z",
"updated_at": "2022-09-04T14:37:20.150693Z",
"structure_string": "Sb8 O16\n1.0\n4.876550 -0.000000 0.000000\n0.000000 5.575465 0.000000\n0.000000 0.000000 11.897489\nSb O\n8 16\ndirect\n0.217597 0.250000 0.500000 Sb\n0.250000 0.618543 0.250000 Sb\n0.282403 0.250000 0.000000 Sb\n0.750000 0.381456 0.750000 Sb\n0.782403 0.749999 0.500000 Sb\n0.250000 0.881455 0.750000 Sb\n0.717597 0.749999 0.000000 Sb\n0.750000 0.118544 0.250000 Sb\n0.996987 0.637222 0.813003 O\n0.420800 0.920414 0.904766 O\n0.579200 0.420414 0.904766 O\n0.996987 0.862777 0.186997 O\n0.496987 0.362777 0.313003 O\n0.920800 0.420414 0.595234 O\n0.003013 0.362777 0.186997 O\n0.420800 0.579585 0.095234 O\n0.079200 0.579585 0.404766 O\n0.503013 0.862777 0.313003 O\n0.496987 0.137222 0.686997 O\n0.503013 0.637222 0.686997 O\n0.003013 0.137222 0.813003 O\n0.920800 0.079586 0.404766 O\n0.579200 0.079586 0.095234 O\n0.079200 0.920414 0.595234 O\n",
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"density": 6.314369297160502,
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{
"id": "jvasp-35783",
"created_at": "2022-09-04T14:37:20.157455Z",
"updated_at": "2022-09-04T14:37:20.157481Z",
"structure_string": "Sc1 Cu2\n1.0\n3.313647 -0.000000 0.000000\n-0.000000 3.313647 0.000000\n-1.656824 -1.656824 4.148924\nSc Cu\n1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.672063 0.672063 0.344123 Cu\n0.327939 0.327939 0.655876 Cu\n",
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{
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"created_at": "2022-09-04T14:37:28.270337Z",
"updated_at": "2022-09-04T14:37:28.270359Z",
"structure_string": "Co1 O2\n1.0\n4.711949 -0.513065 -0.303878\n4.165572 2.261350 -0.303878\n4.165572 0.820343 2.129103\nCo O\n1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.597832 0.597829 0.597829 O\n0.402171 0.402169 0.402169 O\n",
"nsites": 3,
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{
"id": "jvasp-18067",
"created_at": "2022-09-04T14:37:28.248601Z",
"updated_at": "2022-09-04T14:37:28.248631Z",
"structure_string": "In3 Ni2\n1.0\n2.215772 -3.837830 -0.000000\n2.215772 3.837830 0.000000\n0.000000 0.000000 5.340488\nIn Ni\n3 2\ndirect\n0.666667 0.333333 0.354016 In\n0.333333 0.666667 0.645985 In\n0.000000 0.000000 0.000000 In\n0.666667 0.333333 0.857223 Ni\n0.333333 0.666667 0.142777 Ni\n",
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}