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{
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{
"id": "jvasp-42974",
"created_at": "2022-09-04T14:37:28.451456Z",
"updated_at": "2022-09-04T14:37:28.451480Z",
"structure_string": "Li2 V4 Si4 O16\n1.0\n0.000000 4.797788 -0.000503\n10.049004 0.000000 0.000000\n0.000000 -0.012266 -5.725301\nLi V Si O\n2 4 4 16\ndirect\n0.749928 0.701959 0.250353 Li\n0.250071 0.201959 0.749647 Li\n0.252289 0.467362 0.008962 V\n0.247734 0.936189 0.491083 V\n0.752265 0.436190 0.508917 V\n0.747711 0.967362 0.991037 V\n0.189705 0.794246 0.991978 Si\n0.310256 0.609286 0.508087 Si\n0.810295 0.294246 0.008021 Si\n0.689743 0.109286 0.491913 Si\n0.974794 0.594231 0.495040 O\n0.975800 0.372599 0.787670 O\n0.034441 0.881795 0.780327 O\n0.465575 0.521748 0.719717 O\n0.524293 0.030898 0.712263 O\n0.585277 0.263348 0.500801 O\n0.025205 0.094232 0.504959 O\n0.024199 0.872598 0.212329 O\n0.475707 0.530898 0.287737 O\n0.534424 0.021748 0.280283 O\n0.965558 0.381795 0.219673 O\n0.914649 0.140171 0.999219 O\n0.085351 0.640170 0.000781 O\n0.474837 0.309337 0.994978 O\n0.414722 0.763348 0.499198 O\n0.525163 0.809337 0.005022 O\n",
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{
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"structure_string": "Sr2 H2 Cl2\n1.0\n4.094935 0.000000 0.000000\n0.000000 4.094935 0.000000\n0.000000 0.000000 6.971165\nSr H Cl\n2 2 2\ndirect\n0.000000 0.500001 0.797123 Sr\n0.500001 0.000000 0.202878 Sr\n0.500001 0.500001 0.000000 H\n0.000000 0.000000 0.000000 H\n0.500001 0.000000 0.647715 Cl\n0.000000 0.500001 0.352286 Cl\n",
"nsites": 6,
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"elements": [
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{
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"created_at": "2022-09-04T14:35:54.605230Z",
"updated_at": "2022-09-04T14:35:54.605247Z",
"structure_string": "Y1 Sc1 Be2\n1.0\n4.655975 0.000000 0.000000\n0.000000 4.655975 0.000000\n-0.000000 0.000000 3.300313\nY Sc Be\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Y\n0.499999 0.499999 0.500000 Sc\n0.499999 0.000000 0.000000 Be\n0.000000 0.499999 0.000000 Be\n",
"nsites": 4,
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},
{
"id": "jvasp-113667",
"created_at": "2022-09-04T14:38:48.214282Z",
"updated_at": "2022-09-04T14:38:48.214310Z",
"structure_string": "Li2 Br2\n1.0\n3.865781 0.000000 -0.000000\n0.000000 3.865781 0.000000\n-0.000000 0.000000 5.474660\nLi Br\n2 2\ndirect\n0.000000 0.000000 0.249904 Li\n0.500000 0.500000 0.750096 Li\n0.000000 0.000000 0.750030 Br\n0.500000 0.500000 0.249970 Br\n",
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"formula_full": "Li2 Br2",
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{
"id": "jvasp-92599",
"created_at": "2022-09-04T14:36:15.185506Z",
"updated_at": "2022-09-04T14:36:15.185515Z",
"structure_string": "Mn1 N1 F3\n1.0\n3.900063 -0.000000 -0.000000\n-0.000000 3.900063 -0.000000\n0.000000 0.000000 3.900063\nMn N F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 5,
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"formula_full": "Mn1 N1 F3",
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{
"id": "jvasp-43732",
"created_at": "2022-09-04T14:38:15.934769Z",
"updated_at": "2022-09-04T14:38:15.934791Z",
"structure_string": "Li2 Mn2 F8\n1.0\n3.275696 3.153524 -0.000000\n-3.275696 3.153524 -0.000000\n0.000000 -0.000000 6.286670\nLi Mn F\n2 2 8\ndirect\n0.499920 0.499920 0.250000 Li\n0.500079 0.500079 0.750000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.195773 0.804267 0.750000 F\n0.195732 0.804226 0.250000 F\n0.709839 0.709839 0.500023 F\n0.290160 0.290160 0.000023 F\n0.709839 0.709839 -0.000023 F\n0.290160 0.290160 0.499977 F\n0.804226 0.195732 0.250000 F\n0.804267 0.195773 0.750000 F\n",
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{
"id": "jvasp-9580",
"created_at": "2022-09-04T14:38:16.632891Z",
"updated_at": "2022-09-04T14:38:16.632901Z",
"structure_string": "Ga3 P3 O12\n1.0\n2.454006 -4.250462 -0.000000\n2.454006 4.250462 0.000000\n0.000000 0.000000 11.155161\nGa P O\n3 3 12\ndirect\n0.546761 0.546761 0.000000 Ga\n0.000001 0.453240 0.666667 Ga\n0.453240 0.000001 0.333333 Ga\n0.547647 0.547647 0.500000 P\n0.000001 0.452354 0.166667 P\n0.452354 0.000001 0.833333 P\n0.082147 0.675187 0.275425 O\n0.917855 0.593042 0.057908 O\n0.675187 0.082147 0.724575 O\n0.406960 0.324814 0.391242 O\n0.405116 0.277167 0.869844 O\n0.127950 0.722835 0.796822 O\n0.872052 0.594886 0.536511 O\n0.593042 0.917855 0.942092 O\n0.594886 0.872052 0.463489 O\n0.277167 0.405116 0.130156 O\n0.722835 0.127950 0.203178 O\n0.324814 0.406960 0.608758 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.525587420107052,
"density_atomic": 0.07734903656109529,
"volume": 232.71136655700204,
"volume_molar": 7.785670032545682,
"formula_full": "Ga3 P3 O12",
"formula_reduced": "GaPO4",
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{
"id": "jvasp-43740",
"created_at": "2022-09-04T14:35:49.780807Z",
"updated_at": "2022-09-04T14:35:49.780831Z",
"structure_string": "Li2 Fe2 F6\n1.0\n0.000000 3.955442 0.043996\n5.423446 0.000000 0.000000\n0.000000 -1.904111 -5.279752\nLi Fe F\n2 2 6\ndirect\n0.807437 0.250000 0.428075 Li\n0.192562 0.750001 0.571923 Li\n0.993569 0.750001 0.004965 Fe\n0.006430 0.250000 -0.004965 Fe\n0.464732 0.750001 0.939136 F\n0.133997 0.996093 0.308808 F\n0.133997 0.503909 0.308808 F\n0.866003 0.496092 0.691191 F\n0.866003 0.003908 0.691191 F\n0.535267 0.250000 0.060863 F\n",
"nsites": 10,
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"formula_full": "Li2 Fe2 F6",
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},
{
"id": "jvasp-116857",
"created_at": "2022-09-04T14:38:48.543909Z",
"updated_at": "2022-09-04T14:38:48.543927Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n5.153806 -0.003352 -0.038404\n1.556284 7.321127 -0.440305\n-0.021774 -0.137452 8.024521\nLi Ni P O\n4 4 4 16\ndirect\n0.292979 0.185430 0.899278 Li\n0.310389 0.676477 0.576996 Li\n0.689611 0.323523 0.423004 Li\n0.707021 0.814571 0.100721 Li\n0.147181 0.943386 0.310694 Ni\n0.188060 0.458183 0.217285 Ni\n0.811940 0.541819 0.782715 Ni\n0.852819 0.056615 0.689306 Ni\n0.751642 0.718510 0.436027 P\n0.775265 0.212190 0.086013 P\n0.224736 0.787812 0.913987 P\n0.248359 0.281492 0.563973 P\n0.866997 0.648432 0.260191 O\n0.741131 0.554971 0.542511 O\n0.818019 0.036450 0.182417 O\n0.568673 0.361487 0.183150 O\n0.673884 0.173167 0.906576 O\n0.465909 0.825117 0.429550 O\n0.534091 0.174884 0.570449 O\n0.042562 0.279288 0.078919 O\n0.431328 0.638514 0.816849 O\n0.181981 0.963551 0.817582 O\n0.258869 0.445030 0.457489 O\n0.133003 0.351569 0.739808 O\n0.957437 0.720713 0.921081 O\n0.055050 0.163552 0.481738 O\n0.326116 0.826834 0.093424 O\n0.944950 0.836449 0.518262 O\n",
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{
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"created_at": "2022-09-04T14:38:52.111270Z",
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"structure_string": "Mg2 Ag4 P4 S12\n1.0\n6.336286 -0.016425 0.470331\n-3.200546 5.468574 0.470331\n0.032399 0.056333 13.466802\nMg Ag P S\n2 4 4 12\ndirect\n0.418417 0.581582 0.250000 Mg\n0.581582 0.418416 0.750000 Mg\n0.042286 0.875694 0.364725 Ag\n0.957713 0.124304 0.635275 Ag\n0.124304 0.957713 0.135275 Ag\n0.875695 0.042285 0.864725 Ag\n0.219632 0.719988 0.835294 P\n0.780367 0.280010 0.164706 P\n0.280010 0.780366 0.664706 P\n0.719989 0.219632 0.335294 P\n0.870743 0.428885 0.878289 S\n0.129256 0.571113 0.121710 S\n0.262134 0.038909 0.882172 S\n0.737865 0.961089 0.117828 S\n0.961090 0.737864 0.617827 S\n0.480458 0.646256 0.880877 S\n0.646257 0.480457 0.380877 S\n0.353742 0.519541 0.619123 S\n0.519541 0.353742 0.119123 S\n0.428885 0.870743 0.378289 S\n0.038909 0.262134 0.382172 S\n0.571114 0.129255 0.621710 S\n",
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{
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"structure_string": "Ba1 Mg1 Se1\n1.0\n5.635074 0.000000 0.000000\n-2.817537 4.880117 0.000000\n-0.000000 0.000000 4.119259\nBa Mg Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666668 0.000000 Mg\n0.666667 0.333334 0.000000 Se\n",
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{
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}