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{
"id": "jvasp-35674",
"created_at": "2022-09-04T14:37:31.786123Z",
"updated_at": "2022-09-04T14:37:31.786148Z",
"structure_string": "Ti1 Fe1 Co1 Ge1\n1.0\n2.904948 2.904948 0.000000\n2.904948 0.000000 -2.904948\n-0.000000 2.904948 -2.904948\nTi Fe Co Ge\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Ge\n",
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{
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"structure_string": "Cd2 Bi2 S4 Br2\n1.0\n4.058357 -0.000000 0.000000\n-2.029178 6.541732 -0.148550\n0.000000 -0.041374 9.562708\nCd Bi S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.279031 0.558062 0.698607 Bi\n0.720970 0.441939 0.301394 Bi\n0.355630 0.711259 0.444774 S\n0.918481 0.836962 0.745438 S\n0.644371 0.288742 0.555227 S\n0.081519 0.163038 0.254562 S\n0.359340 0.718679 0.071206 Br\n0.640661 0.281321 0.928794 Br\n",
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{
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"updated_at": "2022-09-04T14:37:56.507810Z",
"structure_string": "Ce1 Co1 Ge2 Ru1\n1.0\n3.871019 -0.001139 -4.424592\n-0.547241 3.832143 -4.424592\n0.000989 0.001139 5.878929\nCe Co Ge Ru\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500001 Co\n0.629295 0.629294 0.000000 Ge\n0.370705 0.370705 0.000000 Ge\n0.250000 0.750000 0.500000 Ru\n",
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{
"id": "jvasp-23798",
"created_at": "2022-09-04T14:37:36.484061Z",
"updated_at": "2022-09-04T14:37:36.484081Z",
"structure_string": "Ba2 Na1 Os1 O6\n1.0\n5.109587 -0.000000 2.950022\n1.703196 4.817364 2.950022\n-0.000000 -0.000000 5.900042\nBa Na Os O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.749999 0.749999 Ba\n0.500001 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Os\n0.228646 0.771354 0.771354 O\n0.228646 0.771354 0.228644 O\n0.771356 0.228645 0.771354 O\n0.228645 0.228645 0.771354 O\n0.771356 0.228645 0.228644 O\n0.771356 0.771354 0.228644 O\n",
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"volume": 145.2280025842409,
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"formula_full": "Ba2 Na1 Os1 O6",
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"spacegroup": 225
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{
"id": "jvasp-40422",
"created_at": "2022-09-04T14:37:48.291363Z",
"updated_at": "2022-09-04T14:37:48.291382Z",
"structure_string": "K2 Y2 Si2 S8\n1.0\n0.000000 6.398444 -0.019695\n6.591049 0.000000 0.000000\n0.000000 -2.649828 -8.091114\nK Y Si S\n2 2 2 8\ndirect\n0.730603 0.979211 0.935228 K\n0.269396 0.479211 0.064771 K\n0.230228 0.497696 0.551004 Y\n0.769771 0.997696 0.448995 Y\n0.781776 0.462268 0.678927 Si\n0.218223 0.962268 0.321072 Si\n0.585104 0.462754 0.837330 S\n0.024208 0.227259 0.724647 S\n0.981841 0.728780 0.706828 S\n0.420897 0.909034 0.568989 S\n0.579102 0.409034 0.431010 S\n0.018157 0.228780 0.293171 S\n0.975791 0.727259 0.275352 S\n0.414895 0.962754 0.162669 S\n",
"nsites": 14,
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"elements": [
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"volume": 341.56614080788114,
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"formula_full": "K2 Y2 Si2 S8",
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{
"id": "jvasp-22883",
"created_at": "2022-09-04T14:37:48.104213Z",
"updated_at": "2022-09-04T14:37:48.104231Z",
"structure_string": "K4 Hg6 Ge4 Se16\n1.0\n6.679215 -0.078821 0.000000\n-1.073002 6.592935 -0.000000\n0.000000 0.000000 20.144776\nK Hg Ge Se\n4 6 4 16\ndirect\n0.104125 0.527434 0.620671 K\n0.527435 0.104125 0.379330 K\n0.604125 0.027435 0.879330 K\n0.027435 0.604124 0.120671 K\n0.584556 0.673537 0.259278 Hg\n0.673538 0.584555 0.740723 Hg\n0.084556 0.173538 0.240722 Hg\n0.173538 0.084555 0.759278 Hg\n0.466688 0.466688 0.000000 Hg\n0.966689 0.966688 0.500000 Hg\n0.097763 0.530518 0.869051 Ge\n0.530519 0.097763 0.130949 Ge\n0.030518 0.597763 0.369051 Ge\n0.597764 0.030518 0.630949 Ge\n0.173439 0.758338 0.272369 Se\n0.730220 0.208872 0.531120 Se\n0.208873 0.730219 0.468880 Se\n0.136468 0.180888 0.883032 Se\n0.180888 0.136468 0.116968 Se\n0.636468 0.680887 0.616968 Se\n0.680888 0.636467 0.383032 Se\n0.248300 0.074324 0.632352 Se\n0.074324 0.248299 0.367648 Se\n0.748300 0.574323 0.867648 Se\n0.708873 0.230219 0.031120 Se\n0.258339 0.673438 0.772369 Se\n0.673439 0.258339 0.227631 Se\n0.758340 0.173439 0.727632 Se\n0.230219 0.708872 0.968880 Se\n0.574324 0.748299 0.132352 Se\n",
"nsites": 30,
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],
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"density": 5.464935193879359,
"density_atomic": 0.03388359680562419,
"volume": 885.3841630833134,
"volume_molar": 17.77302685587503,
"formula_full": "K4 Hg6 Ge4 Se16",
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{
"id": "jvasp-26359",
"created_at": "2022-09-04T14:37:40.337452Z",
"updated_at": "2022-09-04T14:37:40.337478Z",
"structure_string": "Nd1 Bi2 I1 O4\n1.0\n4.008131 -0.000000 -0.000000\n0.000000 4.008131 -0.000000\n0.000000 0.000000 9.694283\nNd Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.737870 Bi\n0.500000 0.500000 0.262130 Bi\n0.000000 0.000000 0.500000 I\n0.500000 0.000000 0.849781 O\n0.000000 0.500000 0.150219 O\n0.500000 0.000000 0.150219 O\n0.000000 0.500000 0.849781 O\n",
"nsites": 8,
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"formula_anonymous": "ABC2D4",
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"spacegroup": 123
},
{
"id": "jvasp-21137",
"created_at": "2022-09-04T14:37:30.312115Z",
"updated_at": "2022-09-04T14:37:30.312138Z",
"structure_string": "Ca4 Ti4 Si4 O20\n1.0\n0.000000 6.601762 -0.018750\n8.769483 0.000000 0.000000\n0.000000 -2.873795 -6.473185\nCa Ti Si O\n4 4 4 20\ndirect\n0.249997 0.920295 0.749911 Ca\n0.249996 0.579705 0.249911 Ca\n0.750004 0.420295 0.750088 Ca\n0.750003 0.079705 0.250088 Ca\n0.250006 0.250043 0.499903 Ti\n0.749994 0.749956 0.500096 Ti\n0.250006 0.249956 0.999903 Ti\n0.749994 0.750043 0.000096 Ti\n0.750009 0.431130 0.250011 Si\n0.249991 0.931129 0.249988 Si\n0.750009 0.068870 0.750011 Si\n0.249991 0.568870 0.749988 Si\n0.065063 0.685471 0.587946 O\n0.434917 0.814525 0.412032 O\n0.565083 0.314525 0.087968 O\n0.250000 0.179229 0.749983 O\n0.750000 0.679229 0.750016 O\n0.750000 0.820771 0.250016 O\n0.250000 0.320771 0.249983 O\n0.934937 0.185472 0.912053 O\n0.065063 0.814528 0.087946 O\n0.147241 0.037726 0.382895 O\n0.352749 0.462286 0.617075 O\n0.647251 0.962286 0.882924 O\n0.647251 0.537714 0.382925 O\n0.352749 0.037714 0.117075 O\n0.434917 0.685474 0.912032 O\n0.852758 0.537726 0.117104 O\n0.852759 0.962274 0.617104 O\n0.147242 0.462274 0.882895 O\n0.934937 0.314528 0.412053 O\n0.565083 0.185475 0.587967 O\n",
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"volume": 375.2313607236083,
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"formula_full": "Ca4 Ti4 Si4 O20",
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{
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"created_at": "2022-09-04T14:37:55.509979Z",
"updated_at": "2022-09-04T14:37:55.510004Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.290984 0.000000 0.000000\n-1.645492 2.850119 0.000059\n0.000000 0.000713 34.445938\nMo W Se S\n2 2 6 2\ndirect\n0.333335 0.666670 0.095120 Mo\n0.666691 0.333383 0.659670 Mo\n0.333348 0.666695 0.467127 W\n0.666621 0.333245 0.281001 W\n0.333343 0.666688 0.708569 Se\n0.666683 0.333366 0.046221 Se\n0.666692 0.333384 0.417902 Se\n0.666664 0.333329 0.144066 Se\n0.666671 0.333343 0.516366 Se\n0.333366 0.666734 0.610711 Se\n0.333280 0.666562 0.325788 S\n0.333298 0.666598 0.236209 S\n",
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{
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"created_at": "2022-09-04T14:37:47.949657Z",
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"structure_string": "Ba2 Er1 Re1 O6\n1.0\n5.146683 -0.000000 2.971438\n1.715561 4.852339 2.971439\n0.000000 -0.000000 5.942878\nBa Er Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750001 Ba\n0.500000 0.500000 0.500001 Er\n0.000000 0.000000 0.000000 Re\n0.763393 0.236607 0.236607 O\n0.236606 0.763394 0.763394 O\n0.236606 0.763394 0.236607 O\n0.763393 0.236607 0.763394 O\n0.236606 0.236607 0.763394 O\n0.763393 0.763394 0.236607 O\n",
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},
{
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"created_at": "2022-09-04T14:37:47.944190Z",
"updated_at": "2022-09-04T14:37:47.944209Z",
"structure_string": "Ba2 Yb1 Ta1 O6\n1.0\n5.214212 -0.000000 3.010427\n1.738071 4.916007 3.010427\n0.000000 0.000000 6.020854\nYb Ba Ta O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750001 0.750000 Ba\n0.000000 0.000000 0.000000 Ta\n0.234741 0.765259 0.765259 O\n0.234741 0.765259 0.234742 O\n0.765258 0.234742 0.765259 O\n0.234741 0.234742 0.765258 O\n0.765258 0.234742 0.234742 O\n0.765258 0.765259 0.234742 O\n",
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},
{
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"created_at": "2022-09-04T14:37:40.216001Z",
"updated_at": "2022-09-04T14:37:40.216014Z",
"structure_string": "Cd4 Bi4 Se8 Br4\n1.0\n4.173554 0.000000 0.000000\n0.000000 10.023037 0.000000\n0.000000 0.000000 13.294841\nCd Bi Se Br\n4 4 8 4\ndirect\n0.749999 0.506003 0.736708 Cd\n0.749999 0.006003 0.763292 Cd\n0.250000 0.493997 0.263292 Cd\n0.250000 0.993997 0.236708 Cd\n0.749999 0.306101 0.025963 Bi\n0.250000 0.193900 0.525963 Bi\n0.749999 0.806101 0.474037 Bi\n0.250000 0.693900 0.974036 Bi\n0.749999 0.556561 0.113354 Se\n0.250000 0.943439 0.613354 Se\n0.250000 0.443439 0.886646 Se\n0.749999 0.748978 0.830652 Se\n0.250000 0.251022 0.169348 Se\n0.749999 0.248978 0.669348 Se\n0.250000 0.751023 0.330652 Se\n0.749999 0.056561 0.386646 Se\n0.749999 0.925169 0.103042 Br\n0.250000 0.574832 0.603042 Br\n0.749999 0.425169 0.396958 Br\n0.250000 0.074832 0.896958 Br\n",
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}
]
}