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{
"id": "jvasp-27535",
"created_at": "2022-09-04T14:38:05.260915Z",
"updated_at": "2022-09-04T14:38:05.260934Z",
"structure_string": "Cd4 S4 O12\n1.0\n0.000000 4.478879 0.096286\n8.761206 0.000000 0.000000\n0.000000 -0.287057 -7.234933\nCd S O\n4 4 12\ndirect\n0.766704 0.707038 0.516109 Cd\n0.233295 0.207038 0.983890 Cd\n0.233295 0.292963 0.483890 Cd\n0.766704 0.792963 0.016109 Cd\n0.261123 0.575227 0.790220 S\n0.738877 0.075227 0.709779 S\n0.738877 0.424774 0.209779 S\n0.261123 0.924774 0.290221 S\n0.711389 0.367484 0.412032 O\n0.288610 0.867484 0.087967 O\n0.926510 0.896063 0.315391 O\n0.073490 0.396063 0.184608 O\n0.073489 0.103937 0.684608 O\n0.292534 0.400422 0.769831 O\n0.707465 0.599579 0.230168 O\n0.292534 0.099579 0.269831 O\n0.711389 0.132516 0.912032 O\n0.707465 0.900422 0.730168 O\n0.926510 0.603938 0.815391 O\n0.288610 0.632517 0.587967 O\n",
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{
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"structure_string": "Li4 Cr2 O6\n1.0\n2.486201 4.292841 -0.001157\n-2.486201 4.292841 0.001157\n-1.688325 0.000000 4.727565\nLi Cr O\n4 2 6\ndirect\n0.499999 0.500001 0.499999 Li\n0.839881 0.839882 0.499999 Li\n0.160117 0.160119 0.499999 Li\n0.000000 0.000000 0.000000 Li\n0.332739 0.332739 -0.000000 Cr\n0.667261 0.667261 -0.000000 Cr\n0.279856 0.720144 0.769352 O\n0.076429 0.566055 0.225954 O\n0.433945 0.923571 0.225954 O\n0.923570 0.433946 0.774045 O\n0.566054 0.076430 0.774045 O\n0.720142 0.279857 0.230647 O\n",
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{
"id": "jvasp-25258",
"created_at": "2022-09-04T14:38:05.246413Z",
"updated_at": "2022-09-04T14:38:05.246441Z",
"structure_string": "C8\n1.0\n3.671047 0.106861 0.000000\n-0.493009 3.639362 0.000000\n0.000000 0.000000 6.115429\nC\n8\ndirect\n0.500000 -0.000000 0.111586 C\n0.125898 0.874102 0.799230 C\n0.125898 0.874102 0.200770 C\n-0.000000 0.500000 0.888414 C\n-0.000000 0.500000 0.111586 C\n0.500000 -0.000000 0.888414 C\n0.874103 0.125897 0.799230 C\n0.874103 0.125897 0.200770 C\n",
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"formula_full": "C8",
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{
"id": "jvasp-37328",
"created_at": "2022-09-04T14:38:05.242946Z",
"updated_at": "2022-09-04T14:38:05.242973Z",
"structure_string": "Ba6 Tb2\n1.0\n4.137740 -7.166776 -0.000000\n4.137740 7.166776 0.000000\n-0.000000 0.000000 6.594539\nTb Ba\n2 6\ndirect\n0.333333 0.666667 0.250000 Tb\n0.666667 0.333333 0.750000 Tb\n0.171920 0.828080 0.750000 Ba\n0.656159 0.828079 0.750000 Ba\n0.171921 0.343841 0.750000 Ba\n0.828080 0.171920 0.250000 Ba\n0.343841 0.171921 0.250000 Ba\n0.828079 0.656159 0.250000 Ba\n",
"nsites": 8,
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{
"id": "jvasp-18238",
"created_at": "2022-09-04T14:38:05.241704Z",
"updated_at": "2022-09-04T14:38:05.241729Z",
"structure_string": "Er3 Sn1 C1\n1.0\n5.518196 -0.000000 0.000000\n0.000000 5.518196 -0.000000\n-0.000000 -0.000000 5.518196\nEr Sn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 C\n",
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{
"id": "jvasp-32797",
"created_at": "2022-09-04T14:38:05.240643Z",
"updated_at": "2022-09-04T14:38:05.240678Z",
"structure_string": "Pb2 Cl8\n1.0\n5.104712 -0.000365 1.434126\n2.315998 5.957336 1.557105\n-0.008666 0.070504 9.835838\nPb Cl\n2 8\ndirect\n0.253381 0.750023 0.249986 Pb\n0.746618 0.249976 0.750015 Pb\n0.121652 0.419858 0.315544 Cl\n0.878348 0.580142 0.684457 Cl\n0.617605 0.185043 0.549388 Cl\n0.351991 0.314913 0.950634 Cl\n0.857081 0.080150 0.184474 Cl\n0.142919 0.919849 0.815528 Cl\n0.382394 0.814957 0.450613 Cl\n0.648007 0.685086 0.049367 Cl\n",
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"elements": [
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"density": 3.8782783900424844,
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"volume": 298.8687259791325,
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"spacegroup": 15
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{
"id": "jvasp-47042",
"created_at": "2022-09-04T14:38:05.235780Z",
"updated_at": "2022-09-04T14:38:05.235789Z",
"structure_string": "Li4 Ni6 O2 F12\n1.0\n5.936987 -0.012280 -0.015637\n1.226637 6.397921 -0.008743\n2.758430 2.635522 6.819575\nLi Ni O F\n4 6 2 12\ndirect\n0.316242 0.855821 0.468467 Li\n0.126164 0.301043 0.069490 Li\n0.873837 0.698957 0.930510 Li\n0.683759 0.144179 0.531532 Li\n0.781474 0.569613 0.655451 Ni\n0.925483 0.837172 0.220107 Ni\n0.352382 0.726055 0.931193 Ni\n0.647620 0.273945 0.068806 Ni\n0.074519 0.162828 0.779892 Ni\n0.218528 0.430386 0.344548 Ni\n0.068615 0.584993 0.136261 O\n0.931386 0.415006 0.863738 O\n0.539663 0.562959 0.133972 F\n0.095640 0.705700 0.436821 F\n0.460338 0.437041 0.866028 F\n0.626712 0.719543 0.438502 F\n0.771672 0.986783 0.000596 F\n0.173145 0.863522 0.727654 F\n0.323319 0.153458 0.269960 F\n0.676682 0.846542 0.730039 F\n0.826856 0.136478 0.272346 F\n0.228329 0.013217 0.999404 F\n0.373290 0.280457 0.561497 F\n0.904361 0.294300 0.563179 F\n",
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"density": 4.094702615566464,
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"volume": 259.5025217701451,
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"formula_full": "Li4 Ni6 O2 F12",
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{
"id": "jvasp-38592",
"created_at": "2022-09-04T14:38:05.231648Z",
"updated_at": "2022-09-04T14:38:05.231680Z",
"structure_string": "Mg1 Mn1 O3\n1.0\n3.701483 0.000000 -0.000000\n-0.000000 3.701483 0.000000\n0.000000 0.000000 3.701483\nMg Mn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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},
{
"id": "jvasp-33892",
"created_at": "2022-09-04T14:38:05.230679Z",
"updated_at": "2022-09-04T14:38:05.230705Z",
"structure_string": "H4 C2 S2 O8\n1.0\n-1.635180 -4.338253 -0.000000\n-3.724500 3.881138 0.000000\n-0.000000 0.000000 -7.748613\nH C S O\n4 2 2 8\ndirect\n0.748667 0.846955 0.680642 H\n0.251332 0.153045 0.180642 H\n0.901711 0.153046 0.819358 H\n0.098288 0.846955 0.319358 H\n0.955760 0.000000 0.750000 C\n0.044239 0.000000 0.250000 C\n0.172235 0.344471 0.500000 S\n0.827764 0.655529 0.000000 S\n0.919267 0.135875 0.367915 O\n0.080732 0.864126 0.867914 O\n0.783392 0.864126 0.132085 O\n0.216607 0.135875 0.632085 O\n0.472454 0.485364 0.417078 O\n0.527545 0.514636 0.917078 O\n0.987090 0.514636 0.082922 O\n0.012909 0.485364 0.582921 O\n",
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"formula_full": "H4 C2 S2 O8",
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{
"id": "jvasp-30323",
"created_at": "2022-09-04T14:38:05.229471Z",
"updated_at": "2022-09-04T14:38:05.229497Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n7.825721 0.000000 0.348922\n0.000000 6.140456 0.000000\n0.352792 0.000000 5.020548\nMn C S O\n2 2 2 14\ndirect\n0.306785 0.750000 0.792575 Mn\n0.693215 0.250000 0.207425 Mn\n0.019344 0.750000 0.712248 C\n0.980656 0.250000 0.287751 C\n0.416911 0.250000 0.738893 S\n0.583088 0.750000 0.261106 S\n0.840006 0.250000 0.470625 O\n0.696514 0.938452 0.190467 O\n0.696514 0.561549 0.190467 O\n0.567443 0.250000 0.886995 O\n0.523299 0.750000 0.551611 O\n0.476700 0.250000 0.448388 O\n0.303486 0.061548 0.809533 O\n0.303486 0.438452 0.809533 O\n0.920091 0.250000 0.047454 O\n0.159994 0.750000 0.529374 O\n0.079909 0.750000 0.952546 O\n0.128818 0.250000 0.333021 O\n0.432557 0.750000 0.113005 O\n0.871181 0.750000 0.666979 O\n",
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{
"id": "jvasp-57726",
"created_at": "2022-09-04T14:38:05.227780Z",
"updated_at": "2022-09-04T14:38:05.227807Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.815167 -0.000000 0.000000\n-0.000000 4.973330 0.000000\n0.000000 0.000000 6.966198\nMg Si O\n4 4 12\ndirect\n0.514870 0.556643 0.250000 Mg\n0.014870 0.943357 0.750000 Mg\n0.985131 0.056643 0.250000 Mg\n0.485130 0.443357 0.750000 Mg\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.605034 0.035812 0.750000 O\n0.105034 0.464188 0.250000 O\n0.195613 0.200986 0.554248 O\n0.695613 0.299014 0.445752 O\n0.304388 0.700986 0.945752 O\n0.695613 0.299014 0.054248 O\n0.804388 0.799014 0.445752 O\n0.304388 0.700986 0.554248 O\n0.394967 0.964188 0.250000 O\n0.195613 0.200986 0.945752 O\n0.804388 0.799014 0.054248 O\n0.894967 0.535812 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:38:05.221796Z",
"updated_at": "2022-09-04T14:38:05.221820Z",
"structure_string": "Ca4 Si4 O12\n1.0\n5.882171 0.000126 -2.072049\n-2.948288 5.089875 -2.071901\n-0.000177 -0.000125 6.236451\nCa Si O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 -0.000000 0.500000 Ca\n-0.000001 0.499999 0.499999 Ca\n0.499999 0.499999 0.499999 Si\n0.500000 0.000000 0.000000 Si\n-0.000000 0.500000 -0.000000 Si\n-0.000001 -0.000000 0.500000 Si\n0.989437 0.739243 0.250195 O\n0.739240 0.489044 0.749803 O\n0.010561 0.260756 0.749804 O\n0.260758 0.510955 0.250196 O\n0.260760 0.010567 0.749807 O\n0.239349 0.760652 -0.000001 O\n0.760653 0.760652 0.521304 O\n0.760651 0.239348 0.000001 O\n0.489046 0.739242 0.749805 O\n0.239345 0.239347 0.478695 O\n0.510952 0.260757 0.250194 O\n0.739238 0.989432 0.250192 O\n",
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}
]
}