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{
"id": "jvasp-119208",
"created_at": "2022-09-04T14:38:50.291288Z",
"updated_at": "2022-09-04T14:38:50.291315Z",
"structure_string": "Ba2 Sr2 Pd2 F12\n1.0\n9.033410 -0.013633 0.000000\n-7.019542 5.685834 0.000000\n-0.000000 -0.000000 6.012476\nBa Sr Pd F\n2 2 2 12\ndirect\n0.336290 0.663709 0.500000 Ba\n0.836291 0.163710 -0.000000 Ba\n0.659918 0.340082 0.500000 Sr\n0.159918 0.840081 -0.000000 Sr\n0.004216 0.995782 0.500000 Pd\n0.504217 0.495783 -0.000000 Pd\n0.252637 0.077351 0.334510 F\n0.922649 0.747363 0.665491 F\n0.581308 0.742061 0.162164 F\n0.257939 0.418691 0.837836 F\n0.757939 0.918691 0.662165 F\n0.484682 -0.000359 0.748731 F\n0.000360 0.515318 0.251270 F\n0.752637 0.577351 0.165491 F\n0.984682 0.499641 0.751270 F\n0.500360 0.015318 0.248731 F\n0.081308 0.242061 0.337836 F\n0.422649 0.247363 0.834510 F\n",
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{
"id": "jvasp-119065",
"created_at": "2022-09-04T14:38:50.943247Z",
"updated_at": "2022-09-04T14:38:50.943278Z",
"structure_string": "K2 Mn2 I2 O12\n1.0\n5.083506 -0.000000 0.000000\n-2.541753 4.402446 0.000000\n-0.000000 -0.000000 11.838412\nK Mn I O\n2 2 2 12\ndirect\n0.666668 0.333334 0.250000 K\n0.666668 0.333334 0.750000 K\n0.333334 0.666667 0.500000 Mn\n0.333334 0.666667 -0.000000 Mn\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.664979 0.952148 0.590897 O\n0.664979 0.952148 0.090897 O\n0.664979 0.712831 0.909103 O\n0.664979 0.712831 0.409103 O\n0.287171 0.335023 0.590897 O\n0.287171 0.952148 0.409103 O\n0.287171 0.952148 0.909103 O\n0.047853 0.712831 0.090897 O\n0.047853 0.335023 0.909103 O\n0.047853 0.335023 0.409103 O\n0.287171 0.335023 0.090897 O\n0.047853 0.712831 0.590897 O\n",
"nsites": 18,
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{
"id": "jvasp-45916",
"created_at": "2022-09-04T14:38:08.005055Z",
"updated_at": "2022-09-04T14:38:08.005088Z",
"structure_string": "Li2 V2 W2 O12\n1.0\n5.072460 0.016854 0.006999\n1.290336 6.625358 -0.014411\n2.410500 2.541825 6.336900\nLi V W O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000001 0.500000 Li\n0.046717 0.350004 0.230073 V\n0.953284 0.649995 0.769927 V\n0.449443 0.647306 0.265028 W\n0.550558 0.352693 0.734973 W\n0.745220 0.436842 0.435364 O\n0.244326 0.438233 0.936294 O\n0.440328 0.104110 0.774586 O\n0.951201 0.111213 0.280775 O\n0.048801 0.888786 0.719225 O\n0.755676 0.561766 0.063707 O\n0.254781 0.563157 0.564637 O\n0.683871 0.694952 0.662672 O\n0.316130 0.305047 0.337328 O\n0.170231 0.724154 0.148818 O\n0.559673 0.895889 0.225414 O\n0.829770 0.275845 0.851182 O\n",
"nsites": 18,
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"density_atomic": 0.0845380313338209,
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},
{
"id": "jvasp-109915",
"created_at": "2022-09-04T14:38:27.184365Z",
"updated_at": "2022-09-04T14:38:27.184402Z",
"structure_string": "Ba1 Na1 H6 Ir1\n1.0\n4.769322 -0.000000 2.753569\n1.589774 4.496560 2.753569\n-0.000000 -0.000000 5.507138\nBa Na H Ir\n1 1 6 1\ndirect\n0.749999 0.750000 0.750001 Ba\n0.250000 0.250000 0.250000 Na\n0.782298 0.217702 0.217702 H\n0.217701 0.782298 0.217702 H\n0.782297 0.782298 0.217703 H\n0.217701 0.782298 0.782299 H\n0.782298 0.217702 0.782299 H\n0.217702 0.217702 0.782299 H\n0.000000 0.000000 0.000000 Ir\n",
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"volume": 118.10356221035569,
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},
{
"id": "jvasp-31842",
"created_at": "2022-09-04T14:38:07.382936Z",
"updated_at": "2022-09-04T14:38:07.382946Z",
"structure_string": "Ti2 S2 Cl12 O2\n1.0\n6.135858 0.030862 -0.160616\n-2.965276 6.602183 -2.308994\n-0.025999 0.049465 10.771080\nTi S Cl O\n2 2 12 2\ndirect\n0.928971 0.761349 0.854321 Ti\n0.071028 0.238651 0.145679 Ti\n0.363227 0.013561 0.304197 S\n0.636772 0.986439 0.695803 S\n0.181388 0.672759 0.941732 Cl\n0.956926 0.188159 0.668426 Cl\n0.818611 0.327241 0.058268 Cl\n0.207698 0.118356 0.934734 Cl\n0.041461 0.724559 0.655246 Cl\n0.403793 0.522343 0.195831 Cl\n0.545576 0.767284 0.507403 Cl\n0.792302 0.881644 0.065266 Cl\n0.454423 0.232716 0.492597 Cl\n0.043073 0.811840 0.331573 Cl\n0.596206 0.477657 0.804169 Cl\n0.958539 0.275441 0.344754 Cl\n0.693437 0.896848 0.788563 O\n0.306563 0.103152 0.211437 O\n",
"nsites": 18,
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"density_atomic": 0.041093880552536696,
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"formula_anonymous": "ABCD6",
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"spacegroup": 2
},
{
"id": "jvasp-112327",
"created_at": "2022-09-04T14:38:26.373781Z",
"updated_at": "2022-09-04T14:38:26.373804Z",
"structure_string": "Li3 Ti3 Co3 F18\n1.0\n8.624911 -0.000000 0.000000\n-4.312455 7.469393 0.000000\n-0.000000 -0.000000 4.598238\nLi Ti Co F\n3 3 3 18\ndirect\n0.683268 0.000000 0.500000 Li\n0.000000 0.683268 0.500000 Li\n0.316732 0.316732 0.500000 Li\n0.338882 0.000000 -0.000000 Ti\n0.000000 0.338882 -0.000000 Ti\n0.661118 0.661118 -0.000000 Ti\n0.333334 0.666666 0.497672 Co\n0.666667 0.333333 0.502329 Co\n0.000000 0.000000 0.000000 Co\n0.122078 0.886826 0.244079 F\n0.772356 0.561727 0.249363 F\n0.210629 0.438273 0.750638 F\n0.789371 0.227644 0.249363 F\n0.438273 0.210629 0.249363 F\n0.886826 0.122078 0.755922 F\n0.877922 0.764748 0.755922 F\n0.235252 0.113174 0.755922 F\n0.554260 0.450390 0.752437 F\n0.113174 0.235252 0.244079 F\n0.896130 0.445740 0.752437 F\n0.227644 0.789371 0.750638 F\n0.445740 0.896130 0.247563 F\n0.549610 0.103870 0.752437 F\n0.450390 0.554260 0.247563 F\n0.103870 0.549610 0.247563 F\n0.764748 0.877922 0.244079 F\n0.561727 0.772356 0.750638 F\n",
"nsites": 27,
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"formula_full": "Li3 Ti3 Co3 F18",
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{
"id": "jvasp-117352",
"created_at": "2022-09-04T14:38:26.189979Z",
"updated_at": "2022-09-04T14:38:26.190005Z",
"structure_string": "Li2 V2 Cd2 F12\n1.0\n5.155126 0.000000 0.000000\n-2.577563 4.464470 0.000000\n-0.000000 -0.000000 9.622791\nLi V Cd F\n2 2 2 12\ndirect\n0.333334 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.666667 0.333333 0.750000 V\n0.333334 0.666667 0.250000 V\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.009513 0.648112 0.137545 F\n0.638600 0.648112 0.362455 F\n0.990489 0.351888 0.862455 F\n0.361401 0.351888 0.637545 F\n0.351889 0.361401 0.137545 F\n0.990489 0.638599 0.637545 F\n0.648113 0.638599 0.862455 F\n0.361401 0.009512 0.862455 F\n0.351889 0.990488 0.362455 F\n0.648112 0.009512 0.637545 F\n0.009513 0.361401 0.362455 F\n0.638601 0.990488 0.137545 F\n",
"nsites": 18,
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"density_atomic": 0.08127598811610719,
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"formula_full": "Li2 V2 Cd2 F12",
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},
{
"id": "jvasp-24364",
"created_at": "2022-09-04T14:37:06.693137Z",
"updated_at": "2022-09-04T14:37:06.693155Z",
"structure_string": "Sr2 Li2 Ni2 F12\n1.0\n2.567985 -4.447881 -0.000000\n2.567985 4.447881 -0.000000\n-0.000000 -0.000000 10.417110\nSr Li Ni F\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.666666 0.333332 0.750000 Li\n0.333332 0.666666 0.250000 Li\n0.333332 0.666666 0.750000 Ni\n0.666666 0.333332 0.250000 Ni\n0.018001 0.638582 0.645890 F\n0.379419 0.361417 0.145890 F\n0.620579 0.981997 0.645890 F\n0.018001 0.379420 0.854110 F\n0.620579 0.638581 0.854110 F\n0.379420 0.018001 0.354110 F\n0.638581 0.620579 0.354110 F\n0.638582 0.018001 0.145890 F\n0.981997 0.361416 0.354110 F\n0.361416 0.981997 0.854110 F\n0.361417 0.379419 0.645890 F\n0.981997 0.620579 0.145890 F\n",
"nsites": 18,
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"formula_full": "Sr2 Li2 Ni2 F12",
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{
"id": "jvasp-58514",
"created_at": "2022-09-04T14:37:17.079142Z",
"updated_at": "2022-09-04T14:37:17.079166Z",
"structure_string": "Mg2 Bi2 P2 O12\n1.0\n0.000000 6.233951 0.149378\n5.206130 0.000000 0.000000\n0.000000 -2.849038 -7.369461\nMg Bi P O\n2 2 2 12\ndirect\n0.878826 0.250000 0.082847 Mg\n0.121173 0.750000 0.917153 Mg\n0.765741 0.750000 0.440843 Bi\n0.234258 0.250000 0.559156 Bi\n0.384502 0.250000 0.177928 P\n0.615497 0.750000 0.822071 P\n0.488339 0.750000 0.608786 O\n0.220000 0.016155 0.119597 O\n0.983197 0.476358 0.328553 O\n0.983197 0.023642 0.328553 O\n0.511660 0.250000 0.391213 O\n0.559111 0.250000 0.087699 O\n0.440888 0.750000 0.912301 O\n0.780000 0.983845 0.880402 O\n0.780000 0.516155 0.880402 O\n0.016802 0.976358 0.671447 O\n0.016802 0.523642 0.671447 O\n0.220000 0.483845 0.119597 O\n",
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"spacegroup": 11
},
{
"id": "jvasp-10477",
"created_at": "2022-09-04T14:37:09.182316Z",
"updated_at": "2022-09-04T14:37:09.182327Z",
"structure_string": "Li2 Al2 Pd2 F12\n1.0\n2.512183 -4.351229 0.000000\n2.512183 4.351229 0.000000\n-0.000000 -0.000000 9.144785\nLi Al Pd F\n2 2 2 12\ndirect\n0.333332 0.666666 0.250000 Li\n0.666666 0.333332 0.750000 Li\n0.666666 0.333332 0.250000 Al\n0.333332 0.666666 0.750000 Al\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.975202 0.346932 0.361691 F\n0.024797 0.371729 0.861691 F\n0.653067 0.628270 0.361691 F\n0.371729 0.346932 0.138308 F\n0.975202 0.628269 0.138308 F\n0.346932 0.371729 0.638308 F\n0.628269 0.975202 0.638308 F\n0.346932 0.975202 0.861691 F\n0.024797 0.653067 0.638308 F\n0.653067 0.024797 0.138308 F\n0.371729 0.024797 0.361691 F\n0.628270 0.653067 0.861691 F\n",
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},
{
"id": "jvasp-10915",
"created_at": "2022-09-04T14:37:17.187782Z",
"updated_at": "2022-09-04T14:37:17.187804Z",
"structure_string": "Mg2 Bi2 As2 O12\n1.0\n0.000000 6.331666 0.585844\n5.675854 0.000000 0.000000\n0.000000 -2.925505 -6.924716\nMg Bi As O\n2 2 2 12\ndirect\n0.138560 0.750000 0.945325 Mg\n0.861440 0.250000 0.054676 Mg\n0.217895 0.250000 0.579570 Bi\n0.782105 0.750000 0.420432 Bi\n0.401313 0.250000 0.146111 As\n0.598687 0.750000 0.853890 As\n0.768734 0.517637 0.850053 O\n0.062747 0.525657 0.697322 O\n0.514635 0.750000 0.039266 O\n0.937253 0.474343 0.302679 O\n0.062747 0.974342 0.697322 O\n0.937253 0.025657 0.302679 O\n0.485366 0.250000 -0.039265 O\n0.231266 0.017637 0.149948 O\n0.666978 0.250000 0.378627 O\n0.768734 -0.017637 0.850053 O\n0.231266 0.482363 0.149948 O\n0.333022 0.750000 0.621375 O\n",
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"formula_full": "Mg2 Bi2 As2 O12",
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},
{
"id": "jvasp-119130",
"created_at": "2022-09-04T14:38:48.674502Z",
"updated_at": "2022-09-04T14:38:48.674518Z",
"structure_string": "Ti2 Nb2 Ga2 O12\n1.0\n4.674016 -0.000000 0.000000\n0.000000 4.674016 0.000000\n-0.000000 -0.000000 9.079525\nTi Nb Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.499702 Ti\n0.000000 0.000000 0.999702 Ti\n0.500000 0.500000 0.833398 Nb\n0.000000 0.000000 0.333397 Nb\n0.500000 0.500000 0.167536 Ga\n0.000000 0.000000 0.667537 Ga\n0.700157 0.700157 0.000132 O\n0.304029 0.304029 0.664220 O\n0.306177 0.306177 0.335331 O\n0.299844 0.299844 0.000132 O\n0.806177 0.193823 0.835331 O\n0.193823 0.806177 0.835331 O\n0.804030 0.195971 0.164219 O\n0.693824 0.693824 0.335331 O\n0.200156 0.799845 0.500133 O\n0.195971 0.804030 0.164219 O\n0.799845 0.200156 0.500133 O\n0.695972 0.695972 0.664220 O\n",
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"volume": 198.35516710761956,
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"formula_full": "Ti2 Nb2 Ga2 O12",
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"formula_anonymous": "ABCD6",
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}
]
}