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{
"id": "jvasp-53166",
"created_at": "2022-09-04T14:38:10.597748Z",
"updated_at": "2022-09-04T14:38:10.597775Z",
"structure_string": "Ca1 In2 Te4\n1.0\n6.545339 0.063516 -1.828716\n-3.755821 5.360905 -1.828716\n-0.032664 -0.063516 6.795924\nCa In Te\n1 2 4\ndirect\n0.750001 0.750001 -0.000000 Ca\n0.250001 0.750000 0.499999 In\n0.750001 0.250000 0.499999 In\n0.308083 0.808083 0.116165 Te\n0.191918 0.308082 0.499999 Te\n0.808083 0.691918 0.499999 Te\n0.691918 0.191918 0.883833 Te\n",
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{
"id": "jvasp-53162",
"created_at": "2022-09-04T14:37:33.813051Z",
"updated_at": "2022-09-04T14:37:33.813082Z",
"structure_string": "Li10 Ti2 As6\n1.0\n6.036383 -0.000612 0.000994\n-3.017405 6.705343 -0.007972\n-0.001605 -2.662931 8.039216\nLi Ti As\n10 2 6\ndirect\n0.069636 0.656664 0.423976 Li\n0.930592 0.342559 0.575578 Li\n0.912148 0.341237 0.095679 Li\n0.570551 0.658006 0.403890 Li\n0.730578 0.999618 0.249765 Li\n0.269669 0.999608 0.749782 Li\n0.587676 0.656647 0.923964 Li\n0.088100 0.657964 0.903882 Li\n0.412570 0.342576 0.075595 Li\n0.429682 0.341223 0.595672 Li\n0.764628 0.999615 0.749784 Ti\n0.235617 0.999609 0.249777 Ti\n0.314513 0.687658 0.172329 As\n0.000126 0.999607 0.999778 As\n0.373786 0.687657 0.672326 As\n0.000121 0.999613 0.499776 As\n0.626452 0.311567 0.327236 As\n0.685730 0.311567 0.827235 As\n",
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"formula_full": "Li10 Ti2 As6",
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{
"id": "jvasp-53161",
"created_at": "2022-09-04T14:37:33.681552Z",
"updated_at": "2022-09-04T14:37:33.681583Z",
"structure_string": "Rb2 Bi2 F6\n1.0\n4.971538 0.006454 1.501355\n-0.645811 5.179750 -0.031704\n2.319131 -0.855871 8.218059\nRb Bi F\n2 2 6\ndirect\n0.508605 0.492179 0.373691 Rb\n-0.007145 0.006952 0.375966 Rb\n0.924986 -0.015704 -0.064277 Bi\n0.576378 0.514749 0.813964 Bi\n0.910100 0.533231 0.498796 F\n0.502664 0.270046 0.049039 F\n-0.001391 0.228933 0.700646 F\n0.098110 0.676458 0.049596 F\n0.591286 -0.034081 0.250919 F\n0.403296 0.822630 0.700122 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.006451296956236,
"density_atomic": 0.05146162113556842,
"volume": 194.3195682401144,
"volume_molar": 11.702197923643944,
"formula_full": "Rb2 Bi2 F6",
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"formula_anonymous": "ABC3",
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"spacegroup": 12
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{
"id": "jvasp-53160",
"created_at": "2022-09-04T14:38:13.458492Z",
"updated_at": "2022-09-04T14:38:13.458512Z",
"structure_string": "Yb2 Ti4 Cd2 O12 F2\n1.0\n6.206162 0.032019 3.613911\n2.092700 5.919051 3.624664\n0.026658 0.032019 7.181649\nYb Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 -0.000000 Yb\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.827466 0.826545 0.420076 O\n0.828841 0.421159 0.828841 O\n0.420077 0.826545 0.827465 O\n0.827466 0.425912 0.420077 O\n0.420077 0.425912 0.827466 O\n0.419600 0.830400 0.419599 O\n0.579923 0.173455 0.172534 O\n0.580400 0.169600 0.580400 O\n0.172534 0.574088 0.579923 O\n0.172534 0.173455 0.579923 O\n0.171159 0.578841 0.171158 O\n0.579923 0.574088 0.172534 O\n0.118397 0.131603 0.118396 F\n0.881603 0.868397 0.881603 F\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.08387712208805839,
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{
"id": "jvasp-53152",
"created_at": "2022-09-04T14:38:16.137296Z",
"updated_at": "2022-09-04T14:38:16.137316Z",
"structure_string": "Ca4 Th1 F12\n1.0\n3.910432 -0.046714 -0.026261\n-1.911787 3.623642 0.024728\n-1.859257 -0.986654 15.867837\nCa Th F\n4 1 12\ndirect\n0.932487 0.916153 0.983387 Ca\n0.148990 0.542608 0.790195 Ca\n0.368902 0.174711 0.598040 Ca\n0.585521 0.801296 0.404853 Ca\n0.759179 0.358996 0.194115 Th\n0.507508 0.790278 0.259560 F\n0.195446 0.156396 0.269379 F\n0.286388 0.155226 0.452648 F\n0.010892 0.927787 0.128679 F\n0.063560 0.518299 0.643780 F\n0.454329 0.199022 0.744462 F\n0.322968 0.561706 0.118853 F\n0.843460 0.884900 0.836816 F\n0.674475 0.832478 0.551423 F\n0.231644 0.562304 0.935588 F\n0.898776 0.479789 0.352786 F\n0.619467 0.238064 0.035441 F\n",
"nsites": 17,
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"elements": [
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"density": 4.612976304521766,
"density_atomic": 0.0761303162656669,
"volume": 223.301318500717,
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"formula_full": "Ca4 Th1 F12",
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{
"id": "jvasp-53148",
"created_at": "2022-09-04T14:37:31.751516Z",
"updated_at": "2022-09-04T14:37:31.751537Z",
"structure_string": "Al1 Sb1 O4\n1.0\n3.054517 0.000000 0.000000\n0.000000 4.541608 -0.056774\n0.000000 -0.056774 4.541608\nAl Sb O\n1 1 4\ndirect\n0.500000 0.500001 0.500001 Al\n0.000000 0.000000 0.000000 Sb\n0.000000 0.688347 0.688347 O\n0.500000 0.202582 0.797419 O\n0.500000 0.797419 0.202582 O\n0.000000 0.311655 0.311655 O\n",
"nsites": 6,
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"elements": [
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"volume": 62.99324281307601,
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"formula_full": "Al1 Sb1 O4",
"formula_reduced": "AlSbO4",
"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-53146",
"created_at": "2022-09-04T14:37:31.009885Z",
"updated_at": "2022-09-04T14:37:31.009911Z",
"structure_string": "K1 N1 O3\n1.0\n4.372204 -0.063327 1.168182\n0.880971 4.282998 1.168182\n-0.078839 -0.063327 4.524887\nK N O\n1 1 3\ndirect\n0.499999 0.500000 0.500000 K\n0.000000 0.000000 0.000000 N\n-0.000000 0.772607 0.227393 O\n0.227393 -0.000001 0.772608 O\n0.772606 0.227393 -0.000000 O\n",
"nsites": 5,
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"N",
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"density": 1.9602598289205435,
"density_atomic": 0.05838074670244154,
"volume": 85.64467367100146,
"volume_molar": 10.315285603820735,
"formula_full": "K1 N1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 155
},
{
"id": "jvasp-5314",
"created_at": "2022-09-04T14:35:45.892259Z",
"updated_at": "2022-09-04T14:35:45.892288Z",
"structure_string": "U2 Cl10\n1.0\n6.163921 0.417089 1.226178\n-2.486812 5.731534 0.615257\n1.349049 -1.554863 9.710302\nU Cl\n2 10\ndirect\n0.889488 0.000165 0.221322 U\n0.110512 -0.000164 0.778678 U\n0.555914 0.747296 0.393762 Cl\n0.444086 0.252704 0.606238 Cl\n0.234337 0.237858 0.001034 Cl\n0.765663 0.762141 -0.001033 Cl\n0.347078 0.758377 0.796581 Cl\n0.652922 0.241623 0.203419 Cl\n0.856218 0.241356 0.796416 Cl\n0.143782 0.758644 0.203584 Cl\n0.948834 0.745694 0.604832 Cl\n0.051166 0.254306 0.395168 Cl\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cl-U",
"density": 3.8892187448882796,
"density_atomic": 0.033838333053680024,
"volume": 354.6273978970416,
"volume_molar": 17.796800895737604,
"formula_full": "U2 Cl10",
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{
"id": "jvasp-53137",
"created_at": "2022-09-04T14:38:13.651247Z",
"updated_at": "2022-09-04T14:38:13.651257Z",
"structure_string": "Na1 Ho2 F7\n1.0\n4.176940 -0.354821 -0.044592\n-1.227836 -4.023758 0.412177\n-0.174903 1.032681 -8.718924\nNa Ho F\n1 2 7\ndirect\n0.077489 0.208072 0.008716 Na\n0.334196 0.753917 0.680870 Ho\n0.586083 0.180566 0.335538 Ho\n0.269541 0.669603 0.907041 F\n0.412485 0.235015 0.606909 F\n0.954291 0.472505 0.509887 F\n0.870447 0.941531 0.750625 F\n0.052156 0.032075 0.259167 F\n0.498087 0.701031 0.409211 F\n0.611889 0.311019 0.115365 F\n",
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"spacegroup": 1
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{
"id": "jvasp-53125",
"created_at": "2022-09-04T14:37:28.990436Z",
"updated_at": "2022-09-04T14:37:28.990457Z",
"structure_string": "Na2 Cl2 O4\n1.0\n4.348272 0.169435 -0.708615\n0.142808 4.522308 -0.540897\n-1.310159 -1.208527 6.368050\nNa Cl O\n2 2 4\ndirect\n0.065834 0.947055 0.005682 Na\n0.565829 0.447084 0.505720 Na\n0.512667 0.419861 -0.034473 Cl\n0.012633 0.919864 0.465503 Cl\n0.821689 0.436429 0.898349 O\n0.591660 0.206415 0.128273 O\n0.091698 0.706421 0.628257 O\n0.321654 0.936460 0.398334 O\n",
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{
"id": "jvasp-53122",
"created_at": "2022-09-04T14:37:28.388097Z",
"updated_at": "2022-09-04T14:37:28.388123Z",
"structure_string": "Li6 Br3 N1\n1.0\n5.426456 0.002155 3.131080\n1.810746 5.115539 3.131423\n-0.000104 0.000147 6.262503\nLi Br N\n6 3 1\ndirect\n0.293302 0.706700 0.137729 Li\n0.227483 0.198973 0.801167 Li\n0.137744 0.862258 0.735217 Li\n0.890703 0.109299 0.293251 Li\n0.735237 0.264765 0.890661 Li\n0.801028 0.772518 0.227624 Li\n0.264156 0.235834 0.264096 Br\n0.514168 0.485834 0.514125 Br\n0.764168 0.735846 0.764083 Br\n0.014220 0.985781 0.014232 N\n",
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"formula_full": "Li6 Br3 N1",
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{
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"created_at": "2022-09-04T14:37:27.192967Z",
"updated_at": "2022-09-04T14:37:27.193003Z",
"structure_string": "Ba4 N2 F2\n1.0\n-5.720867 -0.000475 -0.001255\n-0.001449 -5.704597 -0.001439\n2.860155 2.851338 5.759789\nBa N F\n4 2 2\ndirect\n0.770983 0.767201 0.533880 Ba\n0.236467 0.233422 0.466007 Ba\n0.487210 0.983456 0.966345 Ba\n0.020559 0.517532 0.034218 Ba\n0.991496 0.997371 -0.000081 N\n0.241665 0.747610 0.500325 N\n0.500290 0.499777 0.000517 F\n0.749909 0.249377 0.499771 F\n",
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}
]
}