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{
"id": "jvasp-46255",
"created_at": "2022-09-04T14:38:05.353549Z",
"updated_at": "2022-09-04T14:38:05.353570Z",
"structure_string": "Li6 Cr2 Cl2 O8\n1.0\n6.732671 0.000000 0.000000\n0.000000 6.732671 -0.000000\n0.000000 -0.000000 4.790677\nLi Cr Cl O\n6 2 2 8\ndirect\n0.500000 0.000000 0.156735 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.250000 0.500000 Li\n0.000000 0.500000 0.843265 Li\n0.250000 0.750000 0.500000 Li\n0.750000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.321640 Cl\n0.500000 0.000000 0.678360 Cl\n0.196562 0.000000 0.210698 O\n0.803438 0.000000 0.210698 O\n0.000000 0.196562 0.789303 O\n0.500000 0.303438 0.210698 O\n0.303438 0.500000 0.789303 O\n0.696562 0.500000 0.789303 O\n0.500000 0.696562 0.210698 O\n0.000000 0.803438 0.789303 O\n",
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{
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"updated_at": "2022-09-04T14:38:05.353033Z",
"structure_string": "Ca6 Tl2\n1.0\n3.621002 -6.271759 0.000000\n3.621002 6.271759 0.000000\n-0.000000 -0.000000 5.574463\nCa Tl\n6 2\ndirect\n0.650628 0.825314 0.250000 Ca\n0.174685 0.825314 0.250000 Ca\n0.174685 0.349371 0.250000 Ca\n0.349371 0.174685 0.750000 Ca\n0.825314 0.174685 0.750000 Ca\n0.825314 0.650628 0.750000 Ca\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n",
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],
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"formula_full": "Ca6 Tl2",
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"spacegroup": 194
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{
"id": "jvasp-37121",
"created_at": "2022-09-04T14:38:05.350404Z",
"updated_at": "2022-09-04T14:38:05.350429Z",
"structure_string": "Pd3 N1\n1.0\n3.814540 0.000000 0.000000\n0.000000 3.814540 0.000000\n0.000000 0.000000 3.814540\nPd N\n3 1\ndirect\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
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"volume": 55.504285966164666,
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"formula_full": "Pd3 N1",
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"spacegroup": 221
},
{
"id": "jvasp-37138",
"created_at": "2022-09-04T14:38:05.348178Z",
"updated_at": "2022-09-04T14:38:05.348198Z",
"structure_string": "Nd2 Ni2\n1.0\n-3.812360 -0.000000 0.000000\n0.000000 -0.000000 -4.334622\n-1.906180 -5.266123 0.000000\nNd Ni\n2 2\ndirect\n0.137524 0.750000 0.724952 Nd\n0.862477 0.250000 0.275048 Nd\n0.425060 0.750000 0.149879 Ni\n0.574940 0.250000 0.850120 Ni\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.04596463942673686,
"volume": 87.02341734618867,
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"formula_full": "Nd2 Ni2",
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"spacegroup": 63
},
{
"id": "jvasp-47337",
"created_at": "2022-09-04T14:38:05.346961Z",
"updated_at": "2022-09-04T14:38:05.346982Z",
"structure_string": "Li2 Fe2 Si1 O6\n1.0\n5.274044 0.000000 0.000000\n-2.637022 4.809374 0.000000\n0.000000 0.000000 6.081620\nLi Fe Si O\n2 2 1 6\ndirect\n0.000000 0.000000 0.286799 Li\n0.000000 0.000000 0.713201 Li\n0.000000 0.500000 0.671073 Fe\n0.500000 0.500000 0.328926 Fe\n0.500000 -0.000000 0.000000 Si\n0.216564 0.816203 0.845008 O\n0.160915 0.321827 0.500000 O\n0.599640 0.816203 0.154992 O\n0.400360 0.183796 0.154992 O\n0.839085 0.678172 0.500000 O\n0.783435 0.183796 0.845008 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 2.687422023656354,
"density_atomic": 0.07130846778253021,
"volume": 154.25937959495576,
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"formula_full": "Li2 Fe2 Si1 O6",
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"formula_anonymous": "AB2C2D6",
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"spacegroup": 21
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{
"id": "jvasp-45239",
"created_at": "2022-09-04T14:38:05.340933Z",
"updated_at": "2022-09-04T14:38:05.340959Z",
"structure_string": "Li5 V4 O8\n1.0\n5.934334 0.018051 0.010923\n2.950549 5.157950 0.007947\n2.953995 1.735802 4.856223\nLi V O\n5 4 8\ndirect\n0.979155 0.980786 0.061065 Li\n0.980849 0.979204 0.478927 Li\n0.561056 0.978965 0.479179 Li\n0.125002 0.125009 0.625005 Li\n0.978935 0.561069 0.480854 Li\n0.500048 0.000506 -0.000548 V\n0.499454 0.499974 0.000051 V\n0.000513 0.500043 -0.000022 V\n0.499980 0.499459 0.500508 V\n0.253944 0.739899 0.752399 O\n0.746151 0.746832 0.760958 O\n0.746060 0.260959 0.246826 O\n0.746824 0.746139 0.246056 O\n0.260959 0.746055 0.246148 O\n0.252398 0.253767 0.753933 O\n0.739896 0.253947 0.753766 O\n0.253766 0.252382 0.239897 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 4.106328706561537,
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"volume": 148.19355321362156,
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"formula_full": "Li5 V4 O8",
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"formula_anonymous": "A4B5C8",
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"spacegroup": 216
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{
"id": "jvasp-46242",
"created_at": "2022-09-04T14:38:05.336490Z",
"updated_at": "2022-09-04T14:38:05.336522Z",
"structure_string": "Li4 Cr3 Fe1 O8\n1.0\n4.350425 2.511726 0.000749\n2.901146 -1.674552 4.754498\n2.900862 -5.024453 -0.000112\nLi Cr Fe O\n4 3 1 8\ndirect\n0.009649 0.996707 0.001649 Li\n0.990352 0.003294 0.498349 Li\n0.500000 0.000000 0.249999 Li\n0.500000 0.000000 0.749999 Li\n0.000000 0.500000 0.002972 Cr\n-0.000000 0.500001 0.497028 Cr\n0.500000 0.500001 0.749999 Cr\n0.500000 0.500000 0.249999 Fe\n0.244858 0.272558 0.363712 O\n0.241887 0.273206 0.863387 O\n0.740656 0.273850 0.115641 O\n0.259344 0.726151 0.384357 O\n0.259344 0.726151 0.889508 O\n0.755142 0.727443 0.136286 O\n0.740656 0.273851 0.610490 O\n0.758113 0.726795 0.636610 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.4052395783334015,
"density_atomic": 0.11547122569220923,
"volume": 138.5626583946403,
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"formula_full": "Li4 Cr3 Fe1 O8",
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"formula_anonymous": "AB3C4D8",
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{
"id": "jvasp-11473",
"created_at": "2022-09-04T14:38:05.317891Z",
"updated_at": "2022-09-04T14:38:05.317906Z",
"structure_string": "Ba1 V2 Ni2 O8\n1.0\n4.806778 0.020048 6.486796\n2.155878 4.296243 6.486796\n0.032340 0.020049 8.073573\nBa V Ni O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.574752 0.574751 0.574751 V\n0.425249 0.425249 0.425249 V\n0.830705 0.830704 0.830704 Ni\n0.169296 0.169296 0.169296 Ni\n0.437323 0.789141 0.118157 O\n0.789142 0.118157 0.437322 O\n0.118157 0.437322 0.789141 O\n0.562678 0.210859 0.881843 O\n0.210859 0.881843 0.562678 O\n0.350510 0.350510 0.350510 O\n0.649491 0.649490 0.649490 O\n0.881844 0.562678 0.210858 O\n",
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],
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{
"id": "jvasp-29617",
"created_at": "2022-09-04T14:38:05.312382Z",
"updated_at": "2022-09-04T14:38:05.312420Z",
"structure_string": "Bi2 Se2\n1.0\n4.179543 0.113103 -0.713919\n-0.234760 4.174476 -0.713920\n0.077951 0.084726 13.058398\nBi Se\n2 2\ndirect\n0.683858 0.683859 0.370772 Bi\n0.313048 0.313049 0.629238 Bi\n0.799139 0.799140 0.603545 Se\n0.195953 0.195954 0.396446 Se\n",
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},
{
"id": "jvasp-33593",
"created_at": "2022-09-04T14:38:05.308941Z",
"updated_at": "2022-09-04T14:38:05.308951Z",
"structure_string": "Mo2 Pd2 H24 N8 O8\n1.0\n-3.732566 3.732770 7.773051\n3.732566 -3.732273 7.772812\n3.732566 3.732273 -7.772812\nMo Pd H N O\n2 2 24 8 8\ndirect\n0.875001 0.124999 0.750002 Mo\n0.124999 0.875002 0.249998 Mo\n0.375000 0.625001 0.750000 Pd\n0.625000 0.374999 0.250000 Pd\n0.014126 0.708348 0.528781 H\n0.679568 0.708347 0.194224 H\n0.708347 0.014119 0.028777 H\n0.485347 0.014122 0.805778 H\n0.679568 0.485345 0.971221 H\n0.708347 0.679569 0.694227 H\n0.485347 0.679569 0.471224 H\n0.985874 0.291653 0.471220 H\n0.320432 0.291653 0.805777 H\n0.291653 0.985881 0.971223 H\n0.014126 0.485346 0.305779 H\n0.985874 0.514655 0.694221 H\n0.514653 0.985878 0.194223 H\n0.309483 0.249644 0.440166 H\n0.249646 0.309480 0.940168 H\n0.869317 0.309478 0.559838 H\n0.309483 0.869317 0.059841 H\n0.750354 0.690521 0.059832 H\n0.690517 0.750357 0.559835 H\n0.130683 0.690522 0.440162 H\n0.690517 0.130683 0.940160 H\n0.514653 0.320431 0.528776 H\n0.291653 0.320432 0.305774 H\n0.320432 0.514656 0.028780 H\n0.651535 0.625605 0.025932 N\n0.099671 0.625604 0.474068 N\n0.625602 0.099669 0.974065 N\n0.625602 0.651536 0.525933 N\n0.348465 0.374396 0.974069 N\n0.900329 0.374397 0.525932 N\n0.374398 0.348464 0.474067 N\n0.374398 0.900331 0.025936 N\n0.255362 0.809496 0.445868 O\n0.190503 0.136368 0.445862 O\n0.136360 0.190503 0.945858 O\n0.744638 0.190505 0.554133 O\n0.190504 0.744642 0.054136 O\n0.809496 0.863632 0.554139 O\n0.863640 0.809498 0.054143 O\n0.809496 0.255359 0.945864 O\n",
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{
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"created_at": "2022-09-04T14:38:05.304685Z",
"updated_at": "2022-09-04T14:38:05.304715Z",
"structure_string": "Pr1 H2\n1.0\n3.406140 -0.000000 1.966535\n1.135380 3.211339 1.966535\n-0.000000 -0.000000 3.933072\nPr H\n1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.750000 0.750001 H\n0.250000 0.250000 0.250000 H\n",
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{
"id": "jvasp-25596",
"created_at": "2022-09-04T14:38:05.303243Z",
"updated_at": "2022-09-04T14:38:05.303270Z",
"structure_string": "K8 Na4 Te2 O12\n1.0\n0.000000 6.713027 0.036387\n9.896979 0.000000 0.000000\n0.000000 -3.970182 -6.139303\nK Na Te O\n8 4 2 12\ndirect\n0.683294 0.516624 0.928550 K\n0.497732 0.677049 0.483343 K\n0.316706 0.016624 0.571449 K\n0.502268 0.322951 0.516656 K\n0.497732 0.822951 0.983343 K\n0.683294 0.983376 0.428550 K\n0.502268 0.177049 0.016657 K\n0.316706 0.483376 0.071449 K\n0.015797 0.738631 0.795897 Na\n0.984203 0.261369 0.204102 Na\n0.984203 0.238631 0.704102 Na\n0.015797 0.761369 0.295897 Na\n-0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.222391 0.845961 0.156615 O\n0.743760 0.870159 0.798045 O\n0.743760 0.629842 0.298045 O\n0.112622 0.008028 0.798367 O\n0.112622 0.491972 0.298367 O\n0.222391 0.654039 0.656614 O\n0.887378 0.991972 0.201632 O\n0.256240 0.370159 0.701954 O\n0.777609 0.154039 0.843385 O\n0.777609 0.345961 0.343385 O\n0.887378 0.508028 0.701632 O\n0.256240 0.129842 0.201954 O\n",
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"elements": [
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],
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"density": 3.480503731293536,
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"volume": 406.4574845216125,
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"formula_full": "K8 Na4 Te2 O12",
"formula_reduced": "K4Na2TeO6",
"formula_anonymous": "AB2C4D6",
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"spacegroup": 14
}
]
}