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{
"id": "jvasp-51159",
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{
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{
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"structure_string": "Ti1 W2 O8\n1.0\n4.232853 -0.155820 -2.438879\n-0.971162 6.018139 -1.977573\n-0.576057 0.025755 6.128545\nTi W O\n1 2 8\ndirect\n0.124697 0.223239 0.099693 Ti\n0.915306 0.418630 0.632205 W\n0.334088 0.027852 0.567181 W\n0.215489 0.666526 0.839655 O\n0.520573 0.482734 0.363021 O\n0.209443 0.187383 0.813655 O\n0.449803 0.064428 0.330532 O\n0.728814 0.963742 0.836362 O\n0.033898 0.779959 0.359731 O\n0.039957 0.259098 0.385734 O\n0.799589 0.382044 0.868852 O\n",
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"spacegroup": 2
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{
"id": "jvasp-36527",
"created_at": "2022-09-04T14:37:39.961195Z",
"updated_at": "2022-09-04T14:37:39.961221Z",
"structure_string": "Ti1 Zn1\n1.0\n3.139769 0.000000 -0.000000\n0.000000 3.139769 0.000000\n-0.000000 -0.000000 3.139769\nTi Zn\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n",
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"density": 6.077065407085477,
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"volume": 30.952311799848285,
"volume_molar": 9.319958925304766,
"formula_full": "Ti1 Zn1",
"formula_reduced": "TiZn",
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"spacegroup": 221
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{
"id": "jvasp-30932",
"created_at": "2022-09-04T14:36:42.490268Z",
"updated_at": "2022-09-04T14:36:42.490286Z",
"structure_string": "Ti4 Zn8\n1.0\n2.539919 -4.399270 -0.000000\n2.539919 4.399270 0.000000\n0.000000 -0.000000 8.126123\nTi Zn\n4 8\ndirect\n0.333333 0.666667 0.931790 Ti\n0.666667 0.333333 0.431790 Ti\n0.666667 0.333333 0.068209 Ti\n0.333333 0.666667 0.568209 Ti\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.344506 0.172254 0.750000 Zn\n0.172254 0.827747 0.250000 Zn\n0.172254 0.344506 0.250000 Zn\n0.827747 0.655494 0.750000 Zn\n0.827747 0.172254 0.750000 Zn\n0.655494 0.827747 0.250000 Zn\n",
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"elements": [
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"density": 6.53556764334018,
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"volume": 181.59917504198765,
"volume_molar": 9.113464950022738,
"formula_full": "Ti4 Zn8",
"formula_reduced": "TiZn2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.384978703703704,
"spacegroup": 194
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{
"id": "jvasp-58166",
"created_at": "2022-09-04T14:37:05.838004Z",
"updated_at": "2022-09-04T14:37:05.838024Z",
"structure_string": "Ti2 Zn4 Ir2 O12\n1.0\n0.000000 5.216214 0.002027\n5.226876 0.000000 0.000000\n0.000000 -5.178035 -7.630239\nTi Zn Ir O\n2 4 2 12\ndirect\n0.000000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.259828 0.970313 0.251027 Zn\n0.740171 0.470313 0.248973 Zn\n0.259827 0.529688 0.751027 Zn\n0.740170 0.029687 0.748973 Zn\n0.499999 0.500000 0.500000 Ir\n0.499999 0.000000 -0.000000 Ir\n0.105812 0.819479 0.934365 O\n0.262913 0.327309 0.939761 O\n0.894186 0.319479 0.565635 O\n0.634053 0.081497 0.250492 O\n0.365945 0.918504 0.749507 O\n0.894186 0.180521 0.065635 O\n0.737085 0.672692 0.060239 O\n0.262914 0.172691 0.439761 O\n0.737084 0.827310 0.560239 O\n0.634052 0.418504 0.750492 O\n0.105812 0.680522 0.434365 O\n0.365946 0.581497 0.249507 O\n",
"nsites": 20,
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"elements": [
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"Ir",
"O"
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"density": 7.455560216247226,
"density_atomic": 0.09616317614798586,
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{
"id": "jvasp-100511",
"created_at": "2022-09-04T14:37:01.585078Z",
"updated_at": "2022-09-04T14:37:01.585098Z",
"structure_string": "Ti1 Zn2 Pd1\n1.0\n3.783806 -0.000000 2.184582\n1.261269 3.567407 2.184582\n0.000000 -0.000000 4.369163\nTi Zn Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.249999 Zn\n0.750001 0.750001 0.749998 Zn\n0.500000 0.500000 0.499999 Pd\n",
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"volume": 58.9766050275323,
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"formula_full": "Ti1 Zn2 Pd1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-9896",
"created_at": "2022-09-04T14:38:18.128703Z",
"updated_at": "2022-09-04T14:38:18.128714Z",
"structure_string": "Ti1 Zn2 W1 O6\n1.0\n5.222283 0.363922 0.223446\n2.301970 4.706805 -0.037705\n2.301774 1.827745 4.653864\nTi Zn W O\n1 2 1 6\ndirect\n0.522242 0.482193 0.493569 Ti\n0.252714 0.212661 0.302180 Zn\n0.770210 0.730144 0.749681 Zn\n0.020751 -0.019299 -0.001946 W\n0.900843 0.607776 0.241877 O\n0.142932 0.355181 0.740835 O\n0.647851 0.229731 0.241861 O\n0.781271 0.102881 0.740862 O\n0.269808 0.860771 0.241872 O\n0.395226 0.741261 0.740858 O\n",
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"formula_full": "Ti1 Zn2 W1 O6",
"formula_reduced": "TiZn2WO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 146
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{
"id": "jvasp-18033",
"created_at": "2022-09-04T14:38:08.988252Z",
"updated_at": "2022-09-04T14:38:08.988263Z",
"structure_string": "Ti1 Zn3\n1.0\n3.921483 0.000000 -0.000000\n0.000000 3.921483 0.000000\n0.000000 0.000000 3.921483\nTi Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n",
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{
"id": "jvasp-79999",
"created_at": "2022-09-04T14:37:14.212208Z",
"updated_at": "2022-09-04T14:37:14.212241Z",
"structure_string": "Ti1 Zn1 Au2\n1.0\n-0.000000 3.213187 3.213187\n3.213187 -0.000000 3.213187\n3.213187 3.213187 0.000000\nTi Zn Au\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Au\n0.500001 0.500001 0.500001 Au\n",
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{
"id": "jvasp-29374",
"created_at": "2022-09-04T14:37:10.021382Z",
"updated_at": "2022-09-04T14:37:10.021404Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n3.781780 0.000000 0.000000\n0.000000 3.781735 0.000000\n0.000000 0.000000 9.700016\nTi Zn Bi O\n1 1 2 6\ndirect\n0.500000 0.499999 0.787556 Ti\n0.500000 0.499999 0.263755 Zn\n0.000000 0.000000 0.473321 Bi\n0.000000 0.000000 0.003453 Bi\n0.500000 0.499999 0.610145 O\n0.000000 0.499999 0.347887 O\n0.500000 0.000000 0.847732 O\n0.500000 0.000000 0.347888 O\n0.500000 0.499999 0.061233 O\n0.000000 0.499999 0.847732 O\n",
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"volume": 138.7266197735466,
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"formula_full": "Ti1 Zn1 Bi2 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 99
},
{
"id": "jvasp-11614",
"created_at": "2022-09-04T14:37:18.050795Z",
"updated_at": "2022-09-04T14:37:18.050823Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n5.398183 -0.028086 0.016817\n-0.027209 5.392722 -0.048774\n-2.666197 -2.726693 4.782102\nTi Zn Bi O\n1 1 2 6\ndirect\n0.215672 0.188729 0.400315 Ti\n0.714899 0.727890 0.444781 Zn\n-0.013138 0.459768 -0.008003 Bi\n0.529500 0.994577 0.994159 Bi\n0.869004 0.969390 0.843499 O\n0.419915 0.372190 0.775068 O\n0.380689 0.888782 0.268720 O\n0.381400 0.388631 0.276554 O\n0.900253 0.400414 0.300281 O\n0.890791 0.898713 0.282710 O\n",
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"formula_full": "Ti1 Zn1 Bi2 O6",
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}