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{
"id": "jvasp-10089",
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"structure_string": "K2 Sr1 Ta2 O7\n1.0\n3.941053 0.000000 -0.709285\n-0.127653 3.938985 -0.709285\n-0.003095 -0.003197 11.286441\nK Sr Ta O\n2 1 2 7\ndirect\n0.806476 0.806473 0.612949 K\n0.193526 0.193525 0.387051 K\n0.000000 0.000000 0.000000 Sr\n0.596883 0.596882 0.193766 Ta\n0.403118 0.403116 0.806234 Ta\n0.500000 0.499999 0.000000 O\n0.317368 0.317366 0.634734 O\n0.682633 0.682632 0.365267 O\n0.412151 0.912148 0.824298 O\n0.912150 0.412148 0.824298 O\n0.087851 0.587850 0.175703 O\n0.587850 0.087850 0.175703 O\n",
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{
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"structure_string": "Sr2 Fe1 Ru1 O6\n1.0\n4.797785 0.000000 2.770003\n1.599262 4.523396 2.770003\n-0.000000 -0.000000 5.540006\nSr Fe Ru O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750001 0.749999 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ru\n0.751498 0.751499 0.248501 O\n0.248502 0.248502 0.751498 O\n0.248502 0.751499 0.248501 O\n0.751499 0.248502 0.751498 O\n0.751499 0.248502 0.248501 O\n0.248502 0.751499 0.751498 O\n",
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{
"id": "jvasp-103887",
"created_at": "2022-09-04T14:36:51.507477Z",
"updated_at": "2022-09-04T14:36:51.507487Z",
"structure_string": "Ti1 H8 C5 O4\n1.0\n5.221229 0.109486 -0.218201\n-0.834961 5.416460 -1.253609\n0.019245 -0.085337 6.099277\nTi H C O\n1 8 5 4\ndirect\n0.048553 0.113197 0.864565 Ti\n0.266063 0.080338 0.260674 H\n0.124613 0.783942 0.091848 H\n0.450165 0.446272 0.911268 H\n0.422381 0.927006 0.014467 H\n0.225211 0.498324 0.701539 H\n0.470363 0.564597 0.392129 H\n0.675253 0.710683 0.222388 H\n0.418644 0.246238 0.633210 H\n0.314115 0.358122 0.764192 C\n0.237629 0.961247 0.088599 C\n0.800001 0.376084 0.290290 C\n0.811478 0.785960 0.563138 C\n0.672403 0.610742 0.357165 C\n0.691835 0.921004 0.713633 O\n0.880601 0.328589 0.082412 O\n0.823131 0.243366 0.421272 O\n0.060112 0.814236 0.589833 O\n",
"nsites": 18,
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"formula_full": "Ti1 H8 C5 O4",
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},
{
"id": "jvasp-28841",
"created_at": "2022-09-04T14:37:03.985272Z",
"updated_at": "2022-09-04T14:37:03.985299Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.384215 0.000001 0.000001\n-1.692107 2.930825 -0.000012\n0.000008 -0.000141 38.371631\nTe Mo W Se\n2 2 2 6\ndirect\n0.333360 0.666719 0.706725 Te\n0.333354 0.666707 0.608271 Te\n0.333310 0.666619 0.469643 Mo\n0.666689 0.333376 0.281797 Mo\n0.333312 0.666622 0.093921 W\n0.666690 0.333378 0.657560 W\n0.333354 0.666708 0.324888 Se\n0.666642 0.333283 0.050740 Se\n0.666641 0.333279 0.426568 Se\n0.666648 0.333294 0.137198 Se\n0.666648 0.333292 0.512732 Se\n0.333356 0.666711 0.238706 Se\n",
"nsites": 12,
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"elements": [
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{
"id": "jvasp-107576",
"created_at": "2022-09-04T14:36:51.286861Z",
"updated_at": "2022-09-04T14:36:51.286889Z",
"structure_string": "Bi1 Pb1 Br1 O2\n1.0\n3.826635 -0.016754 -5.994334\n-0.340298 3.811511 -5.994334\n0.015393 0.016754 7.111606\nBi Pb Br O\n1 1 1 2\ndirect\n0.342098 0.342098 0.000001 Bi\n0.653058 0.653058 0.000002 Pb\n0.991244 0.991244 0.000003 Br\n0.756801 0.256801 0.500002 O\n0.256800 0.756800 0.500000 O\n",
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{
"id": "jvasp-55326",
"created_at": "2022-09-04T14:36:52.834046Z",
"updated_at": "2022-09-04T14:36:52.834074Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.702323 -0.000000 0.000000\n-0.000000 5.899314 0.000000\n0.000000 0.000000 10.187166\nLi Co P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.481611 0.749999 0.777746 Co\n0.981611 0.250000 0.722255 Co\n0.018388 0.749999 0.277746 Co\n0.518388 0.250000 0.222255 Co\n0.422201 0.250000 0.905623 P\n0.922201 0.749999 0.594377 P\n0.077798 0.250000 0.405623 P\n0.577798 0.749999 0.094377 P\n0.247575 0.749999 0.594749 O\n0.207688 0.250000 0.545586 O\n0.792312 0.749999 0.454414 O\n0.714268 0.542060 0.167740 O\n0.214269 0.042060 0.332260 O\n0.214269 0.457939 0.332260 O\n0.785731 0.542060 0.667740 O\n0.285731 0.457939 0.832260 O\n0.252425 0.749999 0.094749 O\n0.292312 0.250000 0.045586 O\n0.747575 0.250000 0.905252 O\n0.285731 0.042060 0.832260 O\n0.785731 0.957939 0.667740 O\n0.752424 0.250000 0.405251 O\n0.714268 0.957939 0.167740 O\n0.707687 0.749999 0.954414 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09908106777964583,
"volume": 282.59687372638535,
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"formula_full": "Li4 Co4 P4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-107609",
"created_at": "2022-09-04T14:36:59.046074Z",
"updated_at": "2022-09-04T14:36:59.046094Z",
"structure_string": "K2 Ag1 Bi1 Cl6\n1.0\n6.549403 -0.000000 3.781300\n2.183134 6.174837 3.781300\n-0.000000 -0.000000 7.562600\nK Ag Bi Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.747585 0.252415 0.252415 Cl\n0.252415 0.252415 0.747585 Cl\n0.252414 0.747586 0.747585 Cl\n0.252414 0.747586 0.252415 Cl\n0.747585 0.252415 0.747585 Cl\n0.747584 0.747586 0.252415 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.0326965294651528,
"volume": 305.84285744019917,
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"formula_full": "K2 Ag1 Bi1 Cl6",
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{
"id": "jvasp-106897",
"created_at": "2022-09-04T14:36:51.299535Z",
"updated_at": "2022-09-04T14:36:51.299562Z",
"structure_string": "Na2 La1 Cu1 Cl6\n1.0\n6.394494 -0.000000 3.691863\n2.131498 6.028787 3.691863\n-0.000000 -0.000000 7.383726\nNa La Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cu\n0.737753 0.262247 0.262247 Cl\n0.262247 0.262247 0.737753 Cl\n0.262247 0.737754 0.737753 Cl\n0.262247 0.737754 0.262246 Cl\n0.737753 0.262247 0.737753 Cl\n0.737753 0.737754 0.262246 Cl\n",
"nsites": 10,
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"density": 2.690163525296076,
"density_atomic": 0.035130821321589165,
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{
"id": "jvasp-101966",
"created_at": "2022-09-04T14:37:00.103965Z",
"updated_at": "2022-09-04T14:37:00.103980Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.795651 0.153081 0.216247\n1.251092 4.397336 0.208573\n0.412355 0.080386 17.439716\nCd H C O\n1 20 12 4\ndirect\n0.772725 0.948129 0.851185 Cd\n0.330312 0.186147 0.509887 H\n0.087126 0.658970 0.589688 H\n0.436286 0.758831 0.052427 H\n0.766322 0.764529 0.164726 H\n0.216695 0.710420 0.192479 H\n0.543837 0.731957 0.305740 H\n-0.004059 0.674905 0.333073 H\n0.317788 0.699856 0.447404 H\n0.769824 0.643510 0.474813 H\n-0.011536 0.817019 0.025741 H\n0.537218 0.607212 0.617728 H\n0.008774 0.289388 0.084793 H\n0.459103 0.237474 0.112707 H\n0.776882 0.253358 0.227710 H\n0.229076 0.196893 0.255038 H\n0.551403 0.221825 0.369381 H\n0.003375 0.164988 0.396763 H\n0.110000 0.137468 0.649871 H\n0.557626 0.079398 0.676662 H\n0.780454 0.132274 0.537745 H\n0.412727 0.489084 0.960492 C\n0.248535 0.634364 0.036572 C\n0.192939 0.413934 0.102086 C\n0.030777 0.585439 0.176054 C\n0.965362 0.376654 0.243647 C\n0.807049 0.551735 0.317260 C\n0.353300 0.482599 0.600347 C\n0.581506 0.520154 0.458826 C\n0.515963 0.311251 0.526381 C\n0.297547 0.261993 0.665805 C\n0.132920 0.407080 0.741883 C\n0.740124 0.345116 0.385220 C\n0.367819 0.663216 0.899046 O\n0.177734 0.232813 0.803306 O\n0.949798 0.691623 0.741629 O\n0.595630 0.204484 0.960761 O\n",
"nsites": 37,
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"elements": [
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],
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"density_atomic": 0.12877577373793572,
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{
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"created_at": "2022-09-04T14:36:51.300532Z",
"updated_at": "2022-09-04T14:36:51.300562Z",
"structure_string": "Ba3 B3 As3 O15\n1.0\n3.686674 -6.385508 0.000000\n3.686674 6.385508 -0.000000\n0.000000 -0.000000 7.179174\nBa B As O\n3 3 3 15\ndirect\n0.333337 0.058058 0.836240 Ba\n0.724721 0.666662 0.502907 Ba\n0.941941 0.275278 0.169574 Ba\n0.333270 0.569865 0.836271 B\n0.236594 0.666729 0.502939 B\n0.430134 0.763405 0.169605 B\n0.936519 0.269974 0.669559 As\n0.333456 0.063480 0.336226 As\n0.730024 0.666543 0.002893 As\n0.511513 0.521521 0.857445 O\n0.897597 0.080202 0.517885 O\n0.182606 0.102403 0.184552 O\n0.919796 0.817393 0.851219 O\n0.155104 0.343260 0.814861 O\n0.188155 0.844895 0.481528 O\n0.306490 0.666460 0.003041 O\n0.768549 0.515528 0.154694 O\n0.484471 0.253021 0.488028 O\n0.746978 0.231450 0.821361 O\n0.478478 0.989993 0.190778 O\n0.359969 0.693509 0.669708 O\n0.333539 0.640029 0.336374 O\n0.656739 0.811843 0.148194 O\n0.010006 0.488486 0.524112 O\n",
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],
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},
{
"id": "jvasp-103805",
"created_at": "2022-09-04T14:36:41.257980Z",
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"structure_string": "H10 C12 S4 N2\n1.0\n5.205299 0.038452 -0.466141\n-2.632139 6.402841 -2.490116\n-0.040112 0.035340 9.070974\nH C S N\n10 12 4 2\ndirect\n0.891709 0.863493 0.913295 H\n0.391708 0.363493 0.413295 H\n0.955327 0.506465 0.297093 H\n0.455328 0.006466 0.797093 H\n0.775503 0.663834 0.108301 H\n0.275504 0.163835 0.608301 H\n0.563807 0.655044 0.820975 H\n0.063806 0.155043 0.320975 H\n0.378240 0.185979 0.087226 H\n0.878241 0.685979 0.587226 H\n0.418939 0.064168 0.293863 C\n0.918939 0.564168 0.793862 C\n0.277192 0.219911 0.306166 C\n0.777192 0.719911 0.806166 C\n0.639548 0.860320 0.605054 C\n0.139547 0.360320 0.105055 C\n0.391958 0.062900 0.574770 C\n0.961966 0.508052 0.923900 C\n0.891957 0.562899 0.074770 C\n0.486424 0.979942 0.675833 C\n0.986423 0.479941 0.175833 C\n0.461966 0.008052 0.423901 C\n0.029830 0.465491 0.626358 S\n0.529829 0.965490 0.126358 S\n0.152874 0.347368 0.910178 S\n0.652874 0.847368 0.410178 S\n0.273895 0.262069 0.161041 N\n0.773896 0.762069 0.661041 N\n",
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{
"id": "jvasp-101958",
"created_at": "2022-09-04T14:36:45.735912Z",
"updated_at": "2022-09-04T14:36:45.735932Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.134760 -0.108902 -0.452823\n-1.248664 4.075932 -0.190188\n0.080638 -0.107716 12.147850\nCd H C O\n1 12 8 4\ndirect\n0.425061 0.081070 0.176952 Cd\n0.236024 0.822377 0.557795 H\n0.429005 0.705623 0.886438 H\n0.332610 0.324571 0.943287 H\n0.051962 0.813625 0.770462 H\n0.632433 0.721226 0.705031 H\n0.108850 0.314933 0.663392 H\n0.799042 0.720003 0.508131 H\n0.882618 0.270785 0.857491 H\n0.480434 0.165693 0.780120 H\n0.244852 0.279707 0.466929 H\n0.809345 0.168899 0.420993 H\n0.678578 0.200854 0.607894 H\n0.772111 0.689905 0.022257 C\n0.542057 0.520349 0.916986 C\n0.689842 0.377136 0.823047 C\n0.825777 0.607552 0.734443 C\n-0.000207 0.613203 0.535301 C\n0.040436 0.383493 0.440386 C\n0.132973 0.526827 0.332279 C\n0.905079 0.417892 0.635750 C\n0.070545 0.884528 0.016151 O\n0.328978 0.822808 0.334845 O\n0.023242 0.330746 0.241959 O\n0.645310 0.642349 0.114808 O\n",
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}
]
}