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{
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{
"id": "jvasp-30462",
"created_at": "2022-09-04T14:38:05.293862Z",
"updated_at": "2022-09-04T14:38:05.293890Z",
"structure_string": "C12 N16\n1.0\n7.133442 -0.000085 0.000000\n-3.566794 6.177699 0.000000\n0.000000 0.000000 6.068414\nC N\n12 16\ndirect\n0.251735 0.105374 0.000000 C\n0.224885 0.132224 0.500000 C\n0.214462 0.448450 0.500000 C\n0.551347 0.448654 0.500000 C\n0.551551 0.785539 0.500000 C\n0.867777 0.775116 0.500000 C\n0.225503 0.774498 0.500000 C\n0.905050 0.432039 0.000000 C\n0.894009 0.105992 0.000000 C\n0.568166 0.431835 0.000000 C\n0.567961 0.094950 0.000000 C\n0.894627 0.748266 0.000000 C\n0.106289 0.893712 0.500000 N\n0.110973 0.559248 0.500000 N\n0.440753 0.889028 0.500000 N\n0.439094 0.560907 0.500000 N\n0.767263 0.889137 0.500000 N\n0.766475 0.559009 0.500000 N\n0.678520 0.646964 0.000000 N\n0.353037 0.321481 0.000000 N\n0.008539 0.321241 0.000000 N\n0.678760 0.991462 0.000000 N\n0.680418 0.319583 0.000000 N\n0.352249 0.991353 0.000000 N\n0.110864 0.232738 0.500000 N\n0.013223 0.986777 0.000000 N\n0.008648 0.647752 0.000000 N\n0.440992 0.233526 0.500000 N\n",
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{
"id": "jvasp-30438",
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"updated_at": "2022-09-04T14:38:05.288479Z",
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"density_atomic": 0.04448937077623774,
"volume": 224.77279011869302,
"volume_molar": 13.536133811127065,
"formula_full": "Sb4 S4 O2",
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"spacegroup": 12
},
{
"id": "jvasp-37931",
"created_at": "2022-09-04T14:38:05.283236Z",
"updated_at": "2022-09-04T14:38:05.283272Z",
"structure_string": "Ce1 Dy3\n1.0\n-2.470082 2.470082 4.933375\n2.470082 -2.470082 4.933375\n2.470082 2.470082 -4.933375\nCe Dy\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.655979960274305,
"density_atomic": 0.0332225626845238,
"volume": 120.40010392886806,
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"formula_full": "Ce1 Dy3",
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},
{
"id": "jvasp-40484",
"created_at": "2022-09-04T14:38:05.282622Z",
"updated_at": "2022-09-04T14:38:05.282646Z",
"structure_string": "Tb6 Sb2 O14\n1.0\n-6.440623 -0.004211 0.002885\n0.919255 6.417258 0.001089\n-0.025472 -2.213333 -7.253344\nTb Sb O\n6 2 14\ndirect\n0.734735 0.463996 0.116987 Tb\n0.739411 0.475872 0.614873 Tb\n0.540641 0.995243 0.747894 Tb\n0.459358 0.004758 0.252106 Tb\n0.260588 0.524129 0.385127 Tb\n0.265263 0.536005 0.883013 Tb\n0.000000 0.000000 0.000000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.291295 0.932968 0.953134 O\n0.071138 0.331911 0.613124 O\n0.100900 0.073448 0.269066 O\n0.441660 0.646356 0.166353 O\n0.452402 0.637980 0.655701 O\n0.547597 0.362021 0.344299 O\n0.708704 0.067033 0.046866 O\n0.899098 0.926553 0.730934 O\n0.928861 0.668090 0.386876 O\n0.075041 0.321285 0.044483 O\n0.924958 0.678716 0.955517 O\n0.711043 0.065242 0.484348 O\n0.558338 0.353645 0.833647 O\n0.288955 0.934759 0.515652 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Tb6 Sb2 O14",
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{
"id": "jvasp-37120",
"created_at": "2022-09-04T14:38:05.280859Z",
"updated_at": "2022-09-04T14:38:05.280890Z",
"structure_string": "Pr2 Pd2\n1.0\n-3.916141 0.000000 0.000000\n0.000000 -0.000000 -4.646931\n-1.958070 -5.488755 -0.000000\nPr Pd\n2 2\ndirect\n0.136411 0.750000 0.727177 Pr\n0.863589 0.250000 0.272823 Pr\n0.412969 0.750000 0.174062 Pd\n0.587031 0.250000 0.825937 Pd\n",
"nsites": 4,
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"elements": [
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"formula_full": "Pr2 Pd2",
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},
{
"id": "jvasp-46918",
"created_at": "2022-09-04T14:38:05.278987Z",
"updated_at": "2022-09-04T14:38:05.279007Z",
"structure_string": "Li2 V2 F8\n1.0\n-4.874034 -0.000000 -0.000000\n2.437018 3.325195 -4.381645\n0.000000 -2.175290 -4.361688\nLi V F\n2 2 8\ndirect\n0.874999 0.250001 0.875000 Li\n0.125000 0.750001 0.125000 Li\n0.625000 0.750001 0.625000 V\n0.375000 0.250000 0.375000 V\n0.988176 0.061106 0.696786 F\n0.572929 0.061106 0.242109 F\n0.696785 0.438895 0.572930 F\n0.757890 0.561106 0.011823 F\n0.303214 0.561106 0.427070 F\n0.242109 0.438895 0.988177 F\n0.427070 0.938896 0.757891 F\n0.011824 0.938896 0.303214 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.795359411682202,
"density_atomic": 0.10243584822626978,
"volume": 117.1464893178147,
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"formula_full": "Li2 V2 F8",
"formula_reduced": "LiVF4",
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"spacegroup": 88
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{
"id": "jvasp-37075",
"created_at": "2022-09-04T14:38:05.274611Z",
"updated_at": "2022-09-04T14:38:05.274635Z",
"structure_string": "Sm1 Tl1 Te2\n1.0\n-2.249655 -3.896516 0.000000\n-4.499308 0.000000 0.000000\n-2.249655 -1.298839 -8.125772\nSm Tl Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500001 0.499999 0.500000 Tl\n0.739744 0.739742 0.780771 Te\n0.260257 0.260256 0.219229 Te\n",
"nsites": 4,
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],
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"spacegroup": 166
},
{
"id": "jvasp-44723",
"created_at": "2022-09-04T14:38:05.274390Z",
"updated_at": "2022-09-04T14:38:05.274403Z",
"structure_string": "Li3 Mn1 O4\n1.0\n2.840291 0.006006 0.004597\n-0.011108 4.916699 0.041306\n-0.004739 -1.566030 4.660863\nLi Mn O\n3 1 4\ndirect\n0.004561 -0.000001 0.001897 Li\n0.504552 0.500019 0.001935 Li\n0.004547 0.500033 0.501926 Li\n0.504217 0.000041 0.501917 Mn\n0.004442 0.773011 0.274907 O\n0.504539 0.227062 0.274874 O\n0.004594 0.227064 0.728937 O\n0.504536 0.773008 0.728958 O\n",
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"formula_anonymous": "AB3C4",
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"spacegroup": 65
},
{
"id": "jvasp-36828",
"created_at": "2022-09-04T14:38:05.273898Z",
"updated_at": "2022-09-04T14:38:05.273918Z",
"structure_string": "Pd1 Au1 O2\n1.0\n-3.141541 0.000000 0.807821\n-1.674633 2.778032 0.000000\n-3.099113 0.025576 -5.539670\nPd Au O\n1 1 2\ndirect\n0.499999 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Au\n0.111984 0.111986 0.664042 O\n0.888013 0.888014 0.335958 O\n",
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"volume": 55.26665305058364,
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},
{
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"created_at": "2022-09-04T14:38:05.272309Z",
"updated_at": "2022-09-04T14:38:05.272334Z",
"structure_string": "Li6 Cr2 Si2 C2 O14\n1.0\n0.000000 4.964905 0.016574\n6.376795 0.000000 0.000000\n0.000000 -0.717016 -8.234738\nLi Cr Si C O\n6 2 2 2 14\ndirect\n0.219352 0.749999 0.109002 Li\n0.756628 0.971322 0.287360 Li\n0.756628 0.528677 0.287360 Li\n0.243371 0.471323 0.712641 Li\n0.243371 0.028677 0.712641 Li\n0.780647 0.250000 0.890999 Li\n0.197227 0.250000 0.320997 Cr\n0.802771 0.749999 0.679004 Cr\n0.718423 0.250000 0.579259 Si\n0.281575 0.749999 0.420741 Si\n0.306515 0.250000 0.032927 C\n0.693483 0.749999 0.967074 C\n0.510959 0.749999 0.843830 O\n0.824548 0.054849 0.698975 O\n0.824548 0.445150 0.698975 O\n0.383717 0.250000 0.545043 O\n0.157464 0.749999 0.596606 O\n0.842534 0.250000 0.403395 O\n0.628690 0.749999 0.113658 O\n0.175450 0.554849 0.301026 O\n0.175450 0.945150 0.301026 O\n0.489040 0.250000 0.156171 O\n0.057166 0.250000 0.070085 O\n0.942833 0.749999 0.929916 O\n0.616281 0.749999 0.454958 O\n0.371308 0.250000 0.886343 O\n",
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"formula_full": "Li6 Cr2 Si2 C2 O14",
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},
{
"id": "jvasp-30139",
"created_at": "2022-09-04T14:38:05.266836Z",
"updated_at": "2022-09-04T14:38:05.266866Z",
"structure_string": "In4 H20 N8 F8\n1.0\n7.737236 0.000000 -0.793518\n0.000000 5.410786 0.000000\n-0.055156 0.000000 8.666691\nIn H N F\n4 20 8 8\ndirect\n0.639428 0.572631 0.354633 In\n0.139427 0.927370 0.854633 In\n0.360573 0.427370 0.645367 In\n0.860573 0.072631 0.145367 In\n0.110185 0.363437 0.337681 H\n0.610185 0.136563 0.837681 H\n0.889815 0.636564 0.662319 H\n0.389815 0.863437 0.162319 H\n0.691523 0.247218 0.679182 H\n0.808477 0.747218 0.820817 H\n0.308477 0.752783 0.320817 H\n0.062529 0.495927 0.166341 H\n0.562530 0.004073 0.666341 H\n0.191523 0.252782 0.179183 H\n0.437471 0.995928 0.333659 H\n0.683420 0.495677 0.063381 H\n0.183420 0.004323 0.563381 H\n0.316580 0.504323 0.936619 H\n0.816580 0.995678 0.436618 H\n0.542782 0.281968 0.103805 H\n0.042781 0.218032 0.603805 H\n0.457218 0.718032 0.896195 H\n0.957219 0.781969 0.396195 H\n0.937471 0.504073 0.833658 H\n0.083407 0.326721 0.221150 N\n0.583407 0.173280 0.721150 N\n0.916593 0.673280 0.778849 N\n0.416593 0.826721 0.278850 N\n0.161019 0.140312 0.642570 N\n0.338981 0.640312 0.857429 N\n0.838981 0.859689 0.357429 N\n0.661019 0.359689 0.142570 N\n0.184463 0.655973 0.498018 F\n0.561004 0.694157 0.585592 F\n0.061004 0.805844 0.085592 F\n0.438997 0.305844 0.414407 F\n0.938997 0.194156 0.914407 F\n0.815537 0.344028 0.501982 F\n0.315537 0.155972 0.001982 F\n0.684463 0.844029 0.998018 F\n",
"nsites": 40,
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"elements": [
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],
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"volume": 362.5901146290532,
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"formula_full": "In4 H20 N8 F8",
"formula_reduced": "InH5(NF)2",
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},
{
"id": "jvasp-46241",
"created_at": "2022-09-04T14:38:05.265594Z",
"updated_at": "2022-09-04T14:38:05.265621Z",
"structure_string": "Li12 Cr2 O12\n1.0\n5.566580 -0.000393 0.001930\n-2.782928 4.850390 0.015571\n-0.003788 -0.159589 10.630100\nLi Cr O\n12 2 12\ndirect\n0.394016 0.376971 0.724012 Li\n0.388459 0.380732 0.150632 Li\n0.982965 0.376972 0.224008 Li\n0.713295 0.703341 0.260183 Li\n0.992277 0.380729 0.650631 Li\n0.327354 0.653684 0.409485 Li\n0.673971 0.318720 0.909053 Li\n0.326339 0.653677 0.909481 Li\n0.644760 0.318730 0.409049 Li\n0.581761 0.974207 0.713962 Li\n0.990053 0.703336 0.760184 Li\n0.392452 0.974208 0.213960 Li\n-0.002677 -0.003049 0.005059 Cr\n-0.000365 -0.003045 0.505061 Cr\n0.286393 0.283145 0.958582 O\n0.996751 0.283144 0.458584 O\n0.716984 0.714025 0.453248 O\n0.348293 0.641383 0.236227 O\n0.690887 0.338992 0.735475 O\n0.019289 0.013248 0.162918 O\n-0.006036 0.013246 0.662920 O\n0.293099 0.641384 0.736224 O\n0.648117 0.338992 0.235469 O\n0.709946 0.992396 0.958581 O\n-0.002948 0.714022 0.953247 O\n0.282457 0.992408 0.458584 O\n",
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"elements": [
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],
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"volume": 287.01669190223254,
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"formula_full": "Li12 Cr2 O12",
"formula_reduced": "Li6CrO6",
"formula_anonymous": "AB6C6",
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"spacegroup": 9
}
]
}