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{
"id": "jvasp-65595",
"created_at": "2022-09-04T14:36:18.697733Z",
"updated_at": "2022-09-04T14:36:18.697759Z",
"structure_string": "Ba1 Be2 Br1\n1.0\n4.268106 -0.000000 0.000000\n-0.000000 4.267351 0.000000\n0.000000 0.000000 6.336690\nBa Be Br\n1 2 1\ndirect\n0.500001 0.500000 0.500000 Ba\n0.000000 0.000000 0.832574 Be\n0.000000 0.000000 0.167426 Be\n0.500001 0.500000 0.000000 Br\n",
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{
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"structure_string": "Sc2 H2 O4\n1.0\n1.832088 5.507571 1.070665\n-1.993829 5.472690 0.656907\n0.581464 0.460183 3.776851\nSc H O\n2 2 4\ndirect\n0.444217 0.800671 0.330912 Sc\n0.580365 0.164514 0.694770 Sc\n0.060669 0.467559 0.448960 H\n-0.018237 0.046434 0.027854 H\n0.348481 0.248617 0.279741 O\n0.643830 0.755725 0.733377 O\n-0.118576 0.215644 0.246805 O\n0.137500 0.762072 0.739675 O\n",
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{
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"updated_at": "2022-09-04T14:38:53.643375Z",
"structure_string": "Li2 Sb1\n1.0\n4.654805 0.000000 -1.196728\n0.000000 3.328424 0.000000\n-1.224291 0.000000 4.610293\nLi Sb\n2 1\ndirect\n-0.199622 0.000000 -0.199621 Li\n0.132945 0.000000 0.466266 Li\n0.466677 0.000000 0.133355 Sb\n",
"nsites": 3,
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{
"id": "jvasp-4189",
"created_at": "2022-09-04T14:36:49.262678Z",
"updated_at": "2022-09-04T14:36:49.262700Z",
"structure_string": "Fe1 Cl2\n1.0\n3.392415 0.025117 5.189027\n1.564408 3.010273 5.189027\n0.041016 0.025117 6.199419\nFe Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.746591 0.746590 0.746588 Cl\n0.253411 0.253411 0.253410 Cl\n",
"nsites": 3,
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{
"id": "jvasp-65644",
"created_at": "2022-09-04T14:36:06.363956Z",
"updated_at": "2022-09-04T14:36:06.363977Z",
"structure_string": "Ba1 Be2 Br1\n1.0\n4.268271 0.000000 -0.000000\n0.000000 4.268271 0.000000\n-0.000000 0.000000 6.336445\nBa Be Br\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.832572 Be\n0.000000 0.000000 0.167428 Be\n0.500000 0.500000 0.000000 Br\n",
"nsites": 4,
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{
"id": "jvasp-90460",
"created_at": "2022-09-04T14:35:49.278875Z",
"updated_at": "2022-09-04T14:35:49.278895Z",
"structure_string": "Sr1 Hf1 Mg6\n1.0\n6.359079 -1.702624 0.000000\n-4.654055 8.061061 0.000000\n0.000000 0.000000 4.664325\nSr Hf Mg\n1 1 6\ndirect\n0.249983 0.374991 0.250000 Sr\n0.250020 0.875008 0.250000 Hf\n0.750030 0.375035 0.250000 Mg\n0.750030 0.874994 0.250000 Mg\n0.249997 0.103966 0.750001 Mg\n0.249998 0.646033 0.750001 Mg\n0.707950 0.103975 0.750001 Mg\n0.791998 0.646000 0.750001 Mg\n",
"nsites": 8,
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{
"id": "jvasp-58485",
"created_at": "2022-09-04T14:38:19.175582Z",
"updated_at": "2022-09-04T14:38:19.175603Z",
"structure_string": "Mg1 Cr4 S8\n1.0\n5.830049 -0.193932 4.110788\n2.026857 5.469820 4.110788\n-0.288804 -0.193932 7.127739\nMg Cr S\n1 4 8\ndirect\n0.500001 0.500001 0.499999 Mg\n0.500002 0.999999 0.500001 Cr\n1.000000 0.500001 0.500001 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.758334 0.257118 0.758333 S\n0.241667 0.241667 0.742883 S\n0.241667 0.742884 0.241666 S\n0.742882 0.241667 0.241667 S\n0.258937 0.258938 0.258937 S\n0.741064 0.741064 0.741063 S\n0.257119 0.758334 0.758333 S\n0.758335 0.758334 0.257117 S\n",
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"elements": [
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"density": 3.3840531607439126,
"density_atomic": 0.05419907600892085,
"volume": 239.85648755082607,
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"formula_full": "Mg1 Cr4 S8",
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"formula_anonymous": "AB4C8",
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{
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"created_at": "2022-09-04T14:36:38.561653Z",
"updated_at": "2022-09-04T14:36:38.561678Z",
"structure_string": "Ca1 Mo1 F6\n1.0\n4.860158 0.153518 3.361115\n1.843149 4.499723 3.361115\n0.221154 0.153518 5.905025\nCa Mo F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mo\n0.372272 0.087527 0.771430 F\n0.087526 0.771429 0.372272 F\n0.228570 0.627728 0.912474 F\n0.912474 0.228571 0.627727 F\n0.627728 0.912474 0.228569 F\n0.771430 0.372272 0.087525 F\n",
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"volume": 122.68088994941607,
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"formula_full": "Ca1 Mo1 F6",
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"spacegroup": 148
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{
"id": "jvasp-50679",
"created_at": "2022-09-04T14:37:17.276256Z",
"updated_at": "2022-09-04T14:37:17.276281Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n0.000000 5.626001 -0.060698\n5.714015 0.000000 0.000000\n0.000000 -3.334342 -10.067080\nLi Cu P O\n4 4 4 16\ndirect\n0.304999 0.338829 0.077010 Li\n0.695001 0.838829 0.422990 Li\n0.305000 0.161172 0.577010 Li\n0.695001 0.661172 0.922990 Li\n0.746484 0.401323 0.357970 Cu\n0.253516 0.901323 0.142030 Cu\n0.746484 0.098678 0.857970 Cu\n0.253516 0.598678 0.642030 Cu\n0.181671 0.684470 0.393793 P\n0.818329 0.184470 0.106208 P\n0.181671 0.815531 0.893793 P\n0.818330 0.315531 0.606208 P\n0.233956 0.443342 0.466459 O\n0.251119 0.857582 0.513787 O\n0.748881 0.357582 0.986213 O\n0.766044 0.943343 0.033541 O\n0.901720 0.697731 0.312581 O\n0.646038 0.230875 0.193137 O\n0.353962 0.769126 0.806863 O\n0.353962 0.730876 0.306863 O\n0.233956 0.056658 0.966459 O\n0.251119 0.642419 0.013787 O\n0.748881 0.142419 0.486213 O\n0.766045 0.556659 0.533541 O\n0.646039 0.269125 0.693137 O\n0.098280 0.197730 0.187419 O\n0.098280 0.302270 0.687419 O\n0.901720 0.802270 0.812581 O\n",
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"density_atomic": 0.08621129925426524,
"volume": 324.78341287281694,
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"formula_full": "Li4 Cu4 P4 O16",
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{
"id": "jvasp-110722",
"created_at": "2022-09-04T14:38:37.811556Z",
"updated_at": "2022-09-04T14:38:37.811571Z",
"structure_string": "Rb2 Y1 Hg1 Cl6\n1.0\n6.719801 -0.000000 3.879679\n2.239934 6.335489 3.879679\n-0.000000 -0.000000 7.759358\nRb Y Hg Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.761888 0.238112 0.238112 Cl\n0.238112 0.238112 0.761888 Cl\n0.238112 0.761888 0.761889 Cl\n0.238112 0.761888 0.238112 Cl\n0.761888 0.238112 0.761888 Cl\n0.761887 0.761888 0.238113 Cl\n",
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{
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"created_at": "2022-09-04T14:37:42.501602Z",
"updated_at": "2022-09-04T14:37:42.501618Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n7.094817 -0.000000 0.000000\n0.000000 7.946385 0.000000\n0.000000 0.000000 11.389802\nCa Sn S\n8 4 16\ndirect\n0.094313 -0.000020 0.684443 Ca\n0.405687 0.500019 0.184443 Ca\n0.905687 0.499980 0.315556 Ca\n0.594313 0.000020 0.815556 Ca\n0.905687 0.000020 0.315556 Ca\n0.594313 0.499980 0.815556 Ca\n0.094313 0.500019 0.684443 Ca\n0.405687 -0.000020 0.184443 Ca\n0.499968 0.250000 0.499988 Sn\n0.000032 0.250000 -0.000012 Sn\n0.500032 0.750000 0.500012 Sn\n-0.000032 0.750000 0.000012 Sn\n0.738267 0.499998 0.551660 S\n0.761733 0.000002 0.051660 S\n0.738267 0.000002 0.551660 S\n0.761733 0.499998 0.051660 S\n0.261733 0.500001 0.448339 S\n0.238267 -0.000002 0.948339 S\n0.625903 0.250000 0.294121 S\n0.625944 0.750000 0.294136 S\n0.374097 0.750000 0.705879 S\n0.125903 0.750000 0.205879 S\n0.374056 0.250000 0.705863 S\n0.125944 0.250000 0.205863 S\n0.238267 0.500001 0.948339 S\n0.874056 0.750000 0.794136 S\n0.874097 0.250000 0.794121 S\n0.261733 -0.000002 0.448339 S\n",
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{
"id": "jvasp-40195",
"created_at": "2022-09-04T14:38:06.154650Z",
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"structure_string": "Ca4 Sn2 S8\n1.0\n3.972317 0.000000 0.000000\n0.000000 7.093421 -0.000000\n0.000000 -0.000000 11.394775\nCa Sn S\n4 2 8\ndirect\n0.500000 0.405861 0.815573 Ca\n0.500000 0.594138 0.184427 Ca\n0.500000 0.905861 0.684427 Ca\n0.500000 0.094139 0.315573 Ca\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.261715 0.551640 S\n0.500000 0.738285 0.448360 S\n0.500000 0.761714 0.948360 S\n0.500000 0.238285 0.051640 S\n0.000000 0.126020 0.794197 S\n0.000000 0.873980 0.205803 S\n0.000000 0.626019 0.705804 S\n0.000000 0.373980 0.294197 S\n",
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}