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{
"id": "jvasp-10709",
"created_at": "2022-09-04T14:37:19.790047Z",
"updated_at": "2022-09-04T14:37:19.790076Z",
"structure_string": "Rb2 Nd4 Cu2 S8\n1.0\n4.088792 -0.000000 -0.000000\n-2.044396 7.027004 0.000000\n-0.000000 -0.000000 14.052345\nRb Nd Cu S\n2 4 2 8\ndirect\n0.893425 0.786854 0.250000 Rb\n0.106573 0.213146 0.750000 Rb\n0.365568 0.731137 0.938426 Nd\n0.634431 0.268863 0.438426 Nd\n0.365568 0.731137 0.561575 Nd\n0.634431 0.268863 0.061574 Nd\n0.836115 0.672231 0.750000 Cu\n0.163884 0.327768 0.250000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.573184 0.146370 0.250000 S\n0.426814 0.853629 0.750000 S\n0.261901 0.523804 0.386726 S\n0.738097 0.476195 0.886727 S\n0.738097 0.476195 0.613274 S\n0.261901 0.523804 0.113274 S\n",
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{
"id": "jvasp-11206",
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"updated_at": "2022-09-04T14:37:09.202994Z",
"structure_string": "Rb4 V2 Ag2 Se8\n1.0\n5.819176 -0.000000 1.458017\n2.909588 6.848725 0.729008\n0.020318 0.000000 12.260542\nRb V Ag Se\n4 2 2 8\ndirect\n0.942878 0.750001 0.114245 Rb\n0.307123 0.750001 0.385756 Rb\n0.692878 0.250000 0.614244 Rb\n0.057123 0.250000 0.885755 Rb\n0.875001 0.250000 0.250000 V\n0.125000 0.750001 0.750000 V\n0.375000 0.250000 0.250000 Ag\n0.625001 0.750001 0.750000 Ag\n0.074983 0.547772 0.633879 Se\n0.756635 0.952229 0.866121 Se\n0.622755 0.452229 0.133880 Se\n0.708863 0.047771 0.366121 Se\n0.377246 0.547772 0.866120 Se\n0.291138 0.952229 0.633880 Se\n0.243366 0.047771 0.133880 Se\n0.925018 0.452229 0.366121 Se\n",
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],
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"volume": 488.427971482905,
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"formula_full": "Rb4 V2 Ag2 Se8",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-44736",
"created_at": "2022-09-04T14:37:08.369329Z",
"updated_at": "2022-09-04T14:37:08.369357Z",
"structure_string": "Li2 Ni1 Sn1 O4\n1.0\n5.301577 -0.200329 -0.000000\n2.140106 4.854564 0.000000\n-3.720841 -2.327118 2.981059\nLi Ni Sn O\n2 1 1 4\ndirect\n0.250001 0.749999 0.500000 Li\n0.500001 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Ni\n0.750001 0.250000 0.500000 Sn\n0.517187 0.017187 0.500000 O\n0.240474 0.240474 -0.000000 O\n0.982815 0.482813 0.500000 O\n0.759528 0.759526 -0.000000 O\n",
"nsites": 8,
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],
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"density": 5.434632961456676,
"density_atomic": 0.1025626451714776,
"volume": 78.00110836284065,
"volume_molar": 5.871670674962995,
"formula_full": "Li2 Ni1 Sn1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-50684",
"created_at": "2022-09-04T14:37:26.965956Z",
"updated_at": "2022-09-04T14:37:26.965974Z",
"structure_string": "Li2 Cu4 P2 O8\n1.0\n0.000000 5.183974 -0.057542\n5.321998 0.000000 0.000000\n0.000000 -5.074470 -6.221246\nLi Cu P O\n2 4 2 8\ndirect\n0.997746 0.179888 0.999290 Li\n0.997746 0.820112 0.499290 Li\n0.450469 0.839515 0.978722 Cu\n0.268933 0.267060 0.753570 Cu\n0.450468 0.160486 0.478722 Cu\n0.268933 0.732941 0.253570 Cu\n0.737245 0.665011 0.747211 P\n0.737244 0.334989 0.247211 P\n0.022339 0.818237 0.947941 O\n0.844121 0.390470 0.758062 O\n0.425222 0.677946 0.732458 O\n0.671261 0.797698 0.549518 O\n0.022339 0.181763 0.447940 O\n0.844121 0.609530 0.258062 O\n0.425221 0.322055 0.232457 O\n0.671261 0.202303 0.049518 O\n",
"nsites": 16,
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],
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"density": 4.39130486085285,
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"volume": 173.19257103409342,
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"formula_full": "Li2 Cu4 P2 O8",
"formula_reduced": "LiCu2PO4",
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"spacegroup": 7
},
{
"id": "jvasp-17907",
"created_at": "2022-09-04T14:37:09.315263Z",
"updated_at": "2022-09-04T14:37:09.315283Z",
"structure_string": "Zn1 Cu2 Sn1 Se4\n1.0\n5.245259 -0.000000 -2.352133\n-1.054768 5.138113 -2.352133\n0.006806 0.008344 7.039708\nZn Cu Sn Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.749999 0.500000 Cu\n0.750000 0.249999 0.500001 Cu\n0.500000 0.500000 0.000000 Sn\n0.625002 0.625000 0.730098 Se\n0.374998 0.894903 0.269902 Se\n0.894904 0.374998 0.269903 Se\n0.105097 0.105096 0.730098 Se\n",
"nsites": 8,
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],
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"formula_full": "Zn1 Cu2 Sn1 Se4",
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{
"id": "jvasp-52526",
"created_at": "2022-09-04T14:37:29.627125Z",
"updated_at": "2022-09-04T14:37:29.627154Z",
"structure_string": "Li2 Cu1 Si1 O4\n1.0\n-0.000000 4.397243 0.000000\n4.397243 -0.000000 -0.000000\n2.198621 2.198621 -4.210737\nLi Cu Si O\n2 1 1 4\ndirect\n0.749999 0.250000 0.500000 Li\n0.250000 0.749999 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Si\n0.605109 0.169855 0.225035 O\n0.169855 0.605109 0.225035 O\n0.394889 0.394889 0.774965 O\n0.830144 0.830144 0.774965 O\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.09825868282526139,
"volume": 81.41774110921905,
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"formula_full": "Li2 Cu1 Si1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-10574",
"created_at": "2022-09-04T14:37:19.233161Z",
"updated_at": "2022-09-04T14:37:19.233184Z",
"structure_string": "Ta2 Tl2 Cu4 S8\n1.0\n5.303715 0.000000 -1.619082\n0.000000 7.380482 0.000000\n0.013787 -0.000000 9.541542\nTa Tl Cu S\n2 2 4 8\ndirect\n0.389828 0.250000 0.772958 Ta\n0.616870 0.750000 0.227042 Ta\n0.449859 0.250000 0.364122 Tl\n0.085737 0.750000 0.635878 Tl\n0.111836 0.750000 0.216845 Cu\n0.526681 0.000000 0.000000 Cu\n0.894992 0.250000 0.783156 Cu\n0.526681 0.500000 0.000000 Cu\n0.638474 0.503791 0.782260 S\n0.856215 0.496209 0.217741 S\n0.638474 -0.003791 0.782260 S\n0.856215 0.003791 0.217741 S\n0.038874 0.250000 0.573619 S\n0.272614 0.750000 0.015208 S\n0.257408 0.250000 0.984792 S\n0.465256 0.750000 0.426382 S\n",
"nsites": 16,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-S-Ta-Tl",
"density": 5.694392764438989,
"density_atomic": 0.04281983464217412,
"volume": 373.6586125029375,
"volume_molar": 14.06390475424366,
"formula_full": "Ta2 Tl2 Cu4 S8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 40
},
{
"id": "jvasp-10881",
"created_at": "2022-09-04T14:37:09.911258Z",
"updated_at": "2022-09-04T14:37:09.911287Z",
"structure_string": "Rb4 Ta2 Cu2 Se8\n1.0\n5.639745 0.000000 1.322719\n2.819872 6.930288 0.661360\n0.023398 -0.000000 12.584830\nRb Ta Cu Se\n4 2 2 8\ndirect\n0.804393 0.750000 0.391215 Rb\n0.445607 0.750000 0.108785 Rb\n0.195608 0.250000 0.608785 Rb\n0.554393 0.250000 0.891215 Rb\n0.625000 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Ta\n0.125000 0.750000 0.750000 Cu\n0.875001 0.250000 0.250000 Cu\n0.822955 0.952394 0.636284 Se\n0.911632 0.547606 0.863716 Se\n0.224652 0.952394 0.863716 Se\n0.540763 0.547606 0.636284 Se\n0.459237 0.452394 0.363716 Se\n0.775349 0.047606 0.136284 Se\n0.088369 0.452394 0.136284 Se\n0.177046 0.047606 0.363716 Se\n",
"nsites": 16,
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],
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"density_atomic": 0.032542528615892304,
"volume": 491.6643137616025,
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"formula_full": "Rb4 Ta2 Cu2 Se8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 70
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{
"id": "jvasp-51052",
"created_at": "2022-09-04T14:37:28.682321Z",
"updated_at": "2022-09-04T14:37:28.682350Z",
"structure_string": "Yb1 Bi2 I1 O4\n1.0\n3.936940 -0.000000 -0.000000\n0.000000 3.936940 -0.000000\n-0.000000 0.000000 9.722268\nYb Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.751647 Bi\n0.500000 0.500000 0.248353 Bi\n0.000000 0.000000 0.500000 I\n0.500000 0.000000 0.857688 O\n0.000000 0.500000 0.142313 O\n0.500000 0.000000 0.142313 O\n0.000000 0.500000 0.857688 O\n",
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"volume": 150.69025945639822,
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"formula_full": "Yb1 Bi2 I1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 123
},
{
"id": "jvasp-11187",
"created_at": "2022-09-04T14:37:12.132641Z",
"updated_at": "2022-09-04T14:37:12.132672Z",
"structure_string": "Rb4 Li2 As2 O8\n1.0\n5.832300 0.000000 -0.000000\n-2.916150 5.862124 -0.000000\n0.000000 -0.000000 7.909902\nRb Li As O\n4 2 2 8\ndirect\n0.057660 0.115320 0.848446 Rb\n0.942339 0.884680 0.348446 Rb\n0.603508 0.207016 0.498117 Rb\n0.396492 0.792983 0.998117 Rb\n0.796641 0.593280 0.768818 Li\n0.203359 0.406719 0.268818 Li\n0.688936 0.377871 0.055814 As\n0.311064 0.622128 0.555814 As\n0.402332 0.284393 0.161666 O\n0.597667 0.715606 0.661666 O\n0.633273 0.266547 0.852873 O\n0.366727 0.733452 0.352873 O\n0.882060 0.284393 0.161666 O\n0.117940 0.715606 0.661666 O\n0.164843 0.329686 0.523500 O\n0.835157 0.670314 0.023500 O\n",
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{
"id": "jvasp-11205",
"created_at": "2022-09-04T14:37:08.363479Z",
"updated_at": "2022-09-04T14:37:08.363499Z",
"structure_string": "K4 V2 Ag2 Se8\n1.0\n5.784994 0.000000 1.495648\n2.892497 6.628176 0.747824\n0.023245 0.000000 11.845759\nK V Ag Se\n4 2 2 8\ndirect\n0.942084 0.750001 0.115831 K\n0.307915 0.750001 0.384169 K\n0.057914 0.250000 0.884169 K\n0.692084 0.250000 0.615831 K\n0.124999 0.750000 0.750000 V\n0.874999 0.250000 0.250000 V\n0.624999 0.750000 0.750000 Ag\n0.375000 0.250000 0.250000 Ag\n0.248398 0.039816 0.129705 Se\n0.378102 0.539817 0.870295 Se\n0.621897 0.460184 0.129705 Se\n0.917918 0.460184 0.370295 Se\n0.711785 0.039816 0.370295 Se\n0.082080 0.539817 0.629705 Se\n0.751601 0.960184 0.870295 Se\n0.288214 0.960184 0.629705 Se\n",
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],
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"volume": 453.9828527996017,
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},
{
"id": "jvasp-9784",
"created_at": "2022-09-04T14:37:12.190794Z",
"updated_at": "2022-09-04T14:37:12.190811Z",
"structure_string": "Cd4 Ga2 Ag2 S8\n1.0\n6.679733 0.000000 0.000000\n0.000000 6.961780 0.000000\n0.000000 0.000000 8.189083\nCd Ga Ag S\n4 2 2 8\ndirect\n0.486435 0.175441 0.252610 Cd\n0.986434 0.824559 0.752609 Cd\n0.486435 0.175441 0.747390 Cd\n0.986434 0.824559 0.247390 Cd\n0.491122 0.676937 0.500000 Ga\n0.991122 0.323063 0.000000 Ga\n0.989857 0.341004 0.500000 Ag\n0.489858 0.658996 0.000000 Ag\n0.107936 0.634532 0.000000 S\n0.607936 0.365468 0.500000 S\n0.146462 0.677704 0.500000 S\n0.646461 0.322296 0.000000 S\n0.603756 0.824708 0.265588 S\n0.103757 0.175292 0.765588 S\n0.103757 0.175292 0.234411 S\n0.603756 0.824708 0.734411 S\n",
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],
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"formula_full": "Cd4 Ga2 Ag2 S8",
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}
]
}