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{
"id": "jvasp-51348",
"created_at": "2022-09-04T14:36:51.007534Z",
"updated_at": "2022-09-04T14:36:51.007561Z",
"structure_string": "Na4 H8 N4\n1.0\n4.541563 5.065239 0.000000\n0.000000 5.065239 3.902562\n4.541563 0.000000 3.902562\nNa H N\n4 8 4\ndirect\n0.397908 0.397908 0.102092 Na\n0.852093 0.852093 0.147907 Na\n0.102093 0.102093 0.397907 Na\n0.147907 0.147908 0.852092 Na\n0.541819 0.813102 0.028477 H\n0.813102 0.541819 0.616601 H\n0.708182 0.436898 0.221522 H\n0.436898 0.708182 0.633397 H\n0.028478 0.616602 0.541818 H\n0.616602 0.028478 0.813101 H\n0.221523 0.633398 0.708181 H\n0.633398 0.221523 0.436897 H\n0.495592 0.004408 0.004408 N\n0.004408 0.495592 0.495591 N\n0.754408 0.245592 0.245591 N\n0.245592 0.754408 0.754407 N\n",
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{
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"structure_string": "Mn1 Be1 Si1\n1.0\n1.299976 -2.251624 0.000000\n1.299976 2.251624 -0.000000\n0.000000 0.000000 5.751192\nMn Be Si\n1 1 1\ndirect\n0.333335 0.666668 0.672682 Mn\n0.000000 0.000000 0.992149 Be\n0.666668 0.333335 0.335168 Si\n",
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{
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"created_at": "2022-09-04T14:38:29.538653Z",
"updated_at": "2022-09-04T14:38:29.538679Z",
"structure_string": "H3 Cl1 O1\n1.0\n3.923337 -0.100825 -0.080518\n1.017615 3.790409 -0.080518\n1.017615 0.759889 3.714331\nH Cl O\n3 1 1\ndirect\n0.352702 0.701170 0.701169 H\n0.701170 0.352703 0.701169 H\n0.701170 0.701170 0.352702 H\n-0.005129 -0.005129 -0.005129 Cl\n0.546083 0.546084 0.546083 O\n",
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"volume": 56.113722440837016,
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"spacegroup": 160
},
{
"id": "jvasp-119349",
"created_at": "2022-09-04T14:38:49.220507Z",
"updated_at": "2022-09-04T14:38:49.220535Z",
"structure_string": "Li4 Mn1 P6 O18\n1.0\n6.638374 0.115127 -2.623276\n-2.174226 6.472070 -2.539025\n0.463874 -0.389218 7.555465\nLi Mn P O\n4 1 6 18\ndirect\n0.389827 0.145143 0.572841 Li\n0.482998 0.529387 0.986201 Li\n0.602122 0.845724 0.416360 Li\n0.229902 0.941435 0.099892 Li\n0.796983 0.072282 0.927391 Mn\n0.994491 0.750694 0.323603 P\n0.220155 0.447215 0.247601 P\n0.317916 0.766040 0.672807 P\n0.680652 0.228306 0.330858 P\n0.009325 0.253653 0.676392 P\n0.776516 0.548317 0.749783 P\n0.293977 0.527211 0.500028 O\n0.092407 0.785898 0.566205 O\n0.771391 0.734634 0.260626 O\n0.379445 0.566038 0.212119 O\n0.010378 0.515073 0.195285 O\n0.345685 0.772343 0.878012 O\n0.845048 0.784531 0.864391 O\n0.704816 0.468243 0.497069 O\n0.231943 0.271176 0.741263 O\n0.657419 0.217001 0.123671 O\n0.987558 0.484194 0.804354 O\n0.619016 0.426912 0.785044 O\n0.480700 0.918593 0.665240 O\n0.909966 0.213510 0.435066 O\n0.521903 0.077335 0.339682 O\n0.863326 0.093657 0.689333 O\n0.143466 0.209401 0.129931 O\n0.140644 0.906057 0.308932 O\n",
"nsites": 29,
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],
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"volume": 325.46424237588474,
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"formula_full": "Li4 Mn1 P6 O18",
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},
{
"id": "jvasp-12572",
"created_at": "2022-09-04T14:37:07.338715Z",
"updated_at": "2022-09-04T14:37:07.338747Z",
"structure_string": "Na4 H8 N4\n1.0\n5.490411 -0.118790 -2.385968\n-1.902834 5.151499 -2.385968\n0.003262 0.004575 6.395696\nNa H N\n4 8 4\ndirect\n0.102100 0.602100 0.204199 Na\n0.397901 0.897901 0.795802 Na\n0.147901 0.147901 0.295801 Na\n0.852100 0.852100 0.704200 Na\n0.541885 0.971433 0.354976 H\n0.616458 0.186910 0.645026 H\n0.028568 0.458117 0.645026 H\n0.813091 0.383542 0.354976 H\n0.708117 0.778567 0.145025 H\n0.436910 0.366458 0.145025 H\n0.221433 0.291885 0.854975 H\n0.633542 0.563092 0.854975 H\n0.245588 0.245588 -0.000000 N\n0.004412 0.504413 0.500000 N\n0.754412 0.754412 -0.000000 N\n0.495589 0.995589 0.500000 N\n",
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"elements": [
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{
"id": "jvasp-79569",
"created_at": "2022-09-04T14:37:13.358563Z",
"updated_at": "2022-09-04T14:37:13.358581Z",
"structure_string": "Mg2 O2\n1.0\n-1.752268 -3.034747 0.000000\n-1.752268 3.034747 -0.000000\n0.000000 0.000000 -4.221306\nMg O\n2 2\ndirect\n0.666675 0.333327 0.750001 Mg\n0.333327 0.666675 0.250000 Mg\n0.666675 0.333326 0.250000 O\n0.333326 0.666675 0.750001 O\n",
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"elements": [
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"spacegroup": 194
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{
"id": "jvasp-49658",
"created_at": "2022-09-04T14:37:07.781928Z",
"updated_at": "2022-09-04T14:37:07.781962Z",
"structure_string": "Ca2 Pr2 Mn4 O12\n1.0\n5.409391 0.000000 0.000000\n0.000000 5.434340 0.000000\n0.000000 0.000000 7.636362\nCa Pr Mn O\n2 2 4 12\ndirect\n0.492181 0.710884 0.000000 Ca\n0.992181 0.289116 0.500000 Ca\n0.006832 0.217082 0.000000 Pr\n0.506832 0.782918 0.500000 Pr\n0.000376 0.749085 0.750388 Mn\n0.000376 0.749085 0.249611 Mn\n0.500376 0.250915 0.250388 Mn\n0.500376 0.250915 0.749611 Mn\n0.784795 0.034680 0.710904 O\n0.719039 0.531381 0.284856 O\n0.719039 0.531381 0.715144 O\n0.565977 0.263752 0.000000 O\n0.426566 0.239378 0.500000 O\n0.219039 0.468619 0.784856 O\n0.284795 0.965320 0.210904 O\n0.219039 0.468619 0.215144 O\n0.784795 0.034680 0.289096 O\n0.065978 0.736248 0.500000 O\n0.284795 0.965320 0.789096 O\n0.926566 0.760622 0.000000 O\n",
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"elements": [
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],
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"volume": 224.4820855787729,
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"formula_full": "Ca2 Pr2 Mn4 O12",
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{
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"created_at": "2022-09-04T14:38:46.937885Z",
"updated_at": "2022-09-04T14:38:46.937913Z",
"structure_string": "Sn1 B1 O4\n1.0\n-2.020609 2.020609 4.123830\n2.020609 -2.020609 4.123830\n2.020609 2.020609 -4.123830\nSn B O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.750000 0.250000 0.500000 B\n0.576691 0.076691 0.500000 O\n0.242767 0.242767 0.000000 O\n0.923309 0.423309 0.500000 O\n0.757232 0.757232 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:42.328246Z",
"updated_at": "2022-09-04T14:35:42.328263Z",
"structure_string": "V2 Co1 O6\n1.0\n3.456419 -0.001380 0.000200\n-1.726531 4.425662 -1.526850\n-0.000625 -0.186532 6.669566\nV Co O\n2 1 6\ndirect\n0.790125 0.605374 0.336435 V\n0.184757 0.394622 0.663565 V\n0.987446 0.000000 0.000000 Co\n0.675005 0.375115 0.560355 O\n0.029035 0.083170 0.740345 O\n0.945854 0.916832 0.259655 O\n0.299885 0.624884 0.439646 O\n0.340930 0.706925 0.891988 O\n0.633959 0.293077 0.108014 O\n",
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{
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"created_at": "2022-09-04T14:38:51.799676Z",
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"structure_string": "Fe4 As2 O11\n1.0\n4.822263 0.001914 -1.436870\n-1.525142 5.905708 -2.072215\n-0.024656 0.047211 6.687108\nFe As O\n4 2 11\ndirect\n0.105585 0.750834 0.028434 Fe\n0.894414 0.249165 0.971565 Fe\n0.661635 0.633146 0.249889 Fe\n0.338364 0.366853 0.750110 Fe\n0.340284 0.812901 0.607531 As\n0.659715 0.187098 0.392468 As\n0.473248 0.091860 0.799904 O\n0.795251 0.348447 0.263366 O\n0.204748 0.651553 0.736633 O\n0.382477 0.278678 0.460807 O\n0.000000 0.000000 0.000000 O\n0.924162 0.198039 0.631972 O\n0.526751 0.908140 0.200095 O\n0.257295 0.467923 0.051068 O\n0.742704 0.532076 0.948931 O\n0.075837 0.801960 0.368027 O\n0.617522 0.721321 0.539192 O\n",
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{
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"created_at": "2022-09-04T14:38:08.301071Z",
"updated_at": "2022-09-04T14:38:08.301087Z",
"structure_string": "Li4 V4 F14\n1.0\n4.959768 -0.326469 0.460855\n-0.280649 4.962572 -0.460855\n3.303127 -3.333776 10.652216\nLi V F\n4 4 14\ndirect\n0.250187 0.146300 0.487255 Li\n0.646301 0.750186 0.012745 Li\n0.353700 0.249812 0.987255 Li\n0.749813 0.853698 0.512745 Li\n0.028166 0.994604 0.245448 V\n0.494605 0.528166 0.254552 V\n0.505395 0.471833 0.745448 V\n0.971834 0.005395 0.754552 V\n0.693309 0.366144 0.871325 F\n0.779744 0.686014 0.628178 F\n0.814603 0.314602 0.250000 F\n0.813985 0.720256 0.128178 F\n0.355776 0.102154 0.624403 F\n0.644224 0.897844 0.375597 F\n0.306691 0.633854 0.128675 F\n0.185397 0.685396 0.750000 F\n0.220257 0.313984 0.371822 F\n0.602155 0.855775 0.875597 F\n0.397846 0.144224 0.124403 F\n0.133855 0.806690 0.371325 F\n0.186016 0.279743 0.871822 F\n0.866145 0.193308 0.628676 F\n",
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"formula_full": "Li4 V4 F14",
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{
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"created_at": "2022-09-04T14:37:03.463866Z",
"updated_at": "2022-09-04T14:37:03.463897Z",
"structure_string": "Li2 Mn2 F6\n1.0\n5.284930 0.000001 0.000000\n-2.642466 1.525628 4.640881\n2.642467 -4.576884 -0.000000\nLi Mn F\n2 2 6\ndirect\n0.144792 0.434378 0.144792 Li\n0.855208 0.565621 0.855207 Li\n0.642392 0.927177 0.642391 Mn\n0.357608 0.072823 0.357608 Mn\n0.236740 0.747443 0.558947 F\n0.048245 0.252556 0.763260 F\n0.441052 0.252556 0.048244 F\n0.558948 0.747443 0.951755 F\n0.951756 0.747443 0.236739 F\n0.763261 0.252556 0.441052 F\n",
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"volume": 112.25601597173441,
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"formula_full": "Li2 Mn2 F6",
"formula_reduced": "LiMnF3",
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}
]
}