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{
"id": "jvasp-106772",
"created_at": "2022-09-04T14:37:03.432930Z",
"updated_at": "2022-09-04T14:37:03.432940Z",
"structure_string": "Mn1 Zn1 Cd1 Te3\n1.0\n4.388467 0.009273 -9.064689\n-0.221299 4.372102 -9.069899\n-0.008769 -0.009273 10.071105\nMn Zn Cd Te\n1 1 1 3\ndirect\n0.670536 0.670535 -0.000001 Mn\n0.330332 0.330331 -0.000000 Zn\n0.998739 0.998737 -0.000001 Cd\n0.751732 0.251731 0.500000 Te\n0.090572 0.590572 0.500000 Te\n0.408093 0.908093 0.499999 Te\n",
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{
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"structure_string": "Ge4 Se4\n1.0\n3.896878 0.000000 0.000000\n0.000000 4.478697 0.000000\n0.000000 0.000000 11.151670\nGe Se\n4 4\ndirect\n0.250000 0.121278 0.125297 Ge\n0.750000 0.878723 0.874703 Ge\n0.750000 0.621278 0.374703 Ge\n0.250000 0.378722 0.625297 Ge\n0.250000 0.493059 0.853576 Se\n0.750000 0.506941 0.146424 Se\n0.750000 -0.006941 0.646424 Se\n0.250000 0.006941 0.353577 Se\n",
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{
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"updated_at": "2022-09-04T14:37:35.022033Z",
"structure_string": "Bi4 S4 Br4\n1.0\n4.093339 0.000000 0.000000\n0.000000 8.267740 0.000000\n0.000000 0.000000 9.879506\nBi S Br\n4 4 4\ndirect\n0.750000 0.361016 0.632451 Bi\n0.250000 0.638984 0.367549 Bi\n0.750000 0.861016 0.867549 Bi\n0.250000 0.138984 0.132451 Bi\n0.250000 0.333028 0.447341 S\n0.750000 0.166972 0.947342 S\n0.250000 0.833028 0.052659 S\n0.750000 0.666972 0.552659 S\n0.750000 0.489331 0.173587 Br\n0.250000 0.010669 0.673588 Br\n0.750000 0.989331 0.326413 Br\n0.250000 0.510668 0.826413 Br\n",
"nsites": 12,
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"elements": [
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"S",
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],
"chemical_system": "Bi-Br-S",
"density": 6.375964694892175,
"density_atomic": 0.03589066396762259,
"volume": 334.3487880532204,
"volume_molar": 16.779128871599166,
"formula_full": "Bi4 S4 Br4",
"formula_reduced": "BiSBr",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-93664",
"created_at": "2022-09-04T14:35:49.603010Z",
"updated_at": "2022-09-04T14:35:49.603036Z",
"structure_string": "Er1 Cd1 Ni4\n1.0\n-3.497006 -3.497006 -0.000000\n-3.497006 0.000000 -3.497006\n0.000000 -3.497006 -3.497006\nEr Cd Ni\n1 1 4\ndirect\n0.750001 0.750001 0.750001 Er\n0.000000 0.000000 0.000000 Cd\n0.877070 0.374311 0.374311 Ni\n0.374311 0.877070 0.374311 Ni\n0.374311 0.374311 0.877070 Ni\n0.374311 0.374311 0.374311 Ni\n",
"nsites": 6,
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"elements": [
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"Ni"
],
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"density": 9.987751724937661,
"density_atomic": 0.07015071831115381,
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"formula_full": "Er1 Cd1 Ni4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-40957",
"created_at": "2022-09-04T14:37:43.198864Z",
"updated_at": "2022-09-04T14:37:43.198890Z",
"structure_string": "Ho4 Mg2 Ge4\n1.0\n7.211632 0.000000 0.000000\n0.000000 7.211632 -0.000000\n0.000000 -0.000000 4.214007\nHo Mg Ge\n4 2 4\ndirect\n0.177122 0.322878 0.500000 Ho\n0.322878 0.822878 0.500000 Ho\n0.677122 0.177122 0.500000 Ho\n0.822878 0.677122 0.500000 Ho\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.124754 0.624754 0.000000 Ge\n0.375245 0.124754 0.000000 Ge\n0.624754 0.875245 0.000000 Ge\n0.875245 0.375245 0.000000 Ge\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Ge-Ho-Mg",
"density": 7.568415254402314,
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"volume": 219.16054259328143,
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"formula_full": "Ho4 Mg2 Ge4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
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{
"id": "jvasp-54971",
"created_at": "2022-09-04T14:38:32.454700Z",
"updated_at": "2022-09-04T14:38:32.454722Z",
"structure_string": "Ag2 Hg7 P8 Br6\n1.0\n8.143216 0.007057 1.193149\n1.062277 8.357875 1.366722\n0.019183 0.004692 8.535223\nAg Hg P Br\n2 7 8 6\ndirect\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 -0.000000 Ag\n0.236957 0.733313 0.369286 Hg\n0.129820 0.272267 0.272267 Hg\n0.236957 0.369287 0.733312 Hg\n0.763043 0.266688 0.630713 Hg\n0.000000 0.000000 0.000000 Hg\n0.870181 0.727734 0.727733 Hg\n0.763044 0.630714 0.266687 Hg\n0.931584 0.436738 0.436737 P\n0.425899 0.925101 0.238594 P\n0.574102 0.074900 0.761405 P\n0.255247 0.085853 0.085853 P\n0.068416 0.563263 0.563262 P\n0.744754 0.914148 0.914147 P\n0.574102 0.761406 0.074899 P\n0.425899 0.238595 0.925100 P\n0.849815 0.954504 0.364339 Br\n0.150186 0.635661 0.045497 Br\n0.460310 0.354778 0.354777 Br\n0.539690 0.645223 0.645222 Br\n0.150185 0.045497 0.635660 Br\n0.849815 0.364340 0.954503 Br\n",
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"Br"
],
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"density": 6.712676981972326,
"density_atomic": 0.039613799873007956,
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"formula_full": "Ag2 Hg7 P8 Br6",
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"spacegroup": 12
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{
"id": "jvasp-37369",
"created_at": "2022-09-04T14:38:01.529989Z",
"updated_at": "2022-09-04T14:38:01.530006Z",
"structure_string": "Tm2 Al1 Zn1\n1.0\n0.000006 3.531235 3.531248\n3.531238 0.000003 3.531251\n3.531236 3.531236 0.000004\nTm Al Zn\n2 1 1\ndirect\n0.499999 0.500001 0.500001 Tm\n0.999997 1.000000 0.000002 Tm\n0.250000 0.250001 0.250000 Al\n0.750002 0.749999 0.750001 Zn\n",
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"elements": [
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"Al",
"Zn"
],
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"density": 8.112745852196134,
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"formula_full": "Tm2 Al1 Zn1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-36272",
"created_at": "2022-09-04T14:37:07.356549Z",
"updated_at": "2022-09-04T14:37:07.356578Z",
"structure_string": "Dy1 Sb1\n1.0\n3.785327 0.000000 0.000000\n0.000000 3.785327 0.000000\n0.000000 0.000000 3.785327\nDy Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n",
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],
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"density": 8.702712602275456,
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"volume": 54.238816865938766,
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"formula_full": "Dy1 Sb1",
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"spacegroup": 221
},
{
"id": "jvasp-117156",
"created_at": "2022-09-04T14:38:48.816973Z",
"updated_at": "2022-09-04T14:38:48.816991Z",
"structure_string": "Mn4 Tl4 O4 F16\n1.0\n7.689823 -0.186250 1.399126\n4.484675 6.249460 1.399126\n0.212805 0.105982 8.179185\nMn Tl O F\n4 4 4 16\ndirect\n0.000001 0.500000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.250022 0.749978 0.250001 Mn\n0.749979 0.250021 0.750001 Mn\n0.637171 0.137140 0.375669 Tl\n0.862860 0.362829 0.124332 Tl\n0.362830 0.862860 0.624332 Tl\n0.137141 0.637170 0.875670 Tl\n0.499087 -0.001007 0.798443 O\n0.001007 0.500913 0.701558 O\n0.500914 0.001006 0.201558 O\n-0.001006 0.499086 0.298443 O\n0.490855 0.632720 0.343479 F\n0.367281 0.509146 0.156522 F\n0.867243 0.009181 0.656525 F\n-0.009181 0.132756 0.843476 F\n0.132757 -0.009182 0.343476 F\n0.009182 0.867243 0.156525 F\n0.759964 0.740056 0.000045 F\n0.354543 0.854507 0.052908 F\n0.240036 0.259944 -0.000044 F\n0.740057 0.759963 0.500045 F\n0.645458 0.145492 0.947094 F\n0.854508 0.354542 0.552908 F\n0.632721 0.490854 0.843479 F\n0.145493 0.645457 0.447093 F\n0.259944 0.240036 0.499956 F\n0.509146 0.367280 0.656523 F\n",
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{
"id": "jvasp-78806",
"created_at": "2022-09-04T14:37:08.897249Z",
"updated_at": "2022-09-04T14:37:08.897270Z",
"structure_string": "Mg2 Cd2\n1.0\n3.233039 0.000000 0.000000\n0.000000 5.216029 0.000000\n0.000000 0.000000 5.163454\nMg Cd\n2 2\ndirect\n0.000000 0.000000 0.098543 Mg\n0.500000 0.500000 0.901456 Mg\n0.500000 0.000000 0.605245 Cd\n0.000000 0.500000 0.394754 Cd\n",
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{
"id": "jvasp-92340",
"created_at": "2022-09-04T14:35:42.488100Z",
"updated_at": "2022-09-04T14:35:42.488126Z",
"structure_string": "Ag4 O4\n1.0\n4.561552 0.000000 0.000000\n0.000000 5.531974 -0.751455\n0.000000 0.621345 4.599797\nAg O\n4 4\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500001 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.249756 0.750001 0.250012 O\n0.749756 0.749999 0.749990 O\n0.750243 0.249999 0.749990 O\n0.250243 0.250001 0.250011 O\n",
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{
"id": "jvasp-91970",
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"structure_string": "Ag4 O4\n1.0\n4.562951 0.000000 0.000000\n0.000000 5.531451 -0.751799\n0.000000 0.620873 4.598876\nAg O\n4 4\ndirect\n0.500000 -0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 -0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.249736 0.750002 0.249969 O\n0.749736 0.749997 0.750031 O\n0.750264 0.249997 0.750031 O\n0.250264 0.250002 0.249969 O\n",
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