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{
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{
"id": "jvasp-113510",
"created_at": "2022-09-04T14:38:45.163585Z",
"updated_at": "2022-09-04T14:38:45.163613Z",
"structure_string": "Ba3 Te1\n1.0\n8.224089 0.860776 -0.309313\n-3.361787 -7.582417 0.095366\n2.440577 0.287906 -3.936502\nBa Te\n3 1\ndirect\n0.022338 0.001676 0.882588 Ba\n0.702321 0.359350 0.880112 Ba\n0.344617 0.644118 0.880361 Ba\n0.522311 0.001737 0.381394 Te\n",
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{
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"structure_string": "Ti6 N4 O6\n1.0\n3.839403 0.000000 -0.000000\n-1.919702 4.899759 -0.000000\n0.000000 -0.000000 9.893011\nTi N O\n6 4 6\ndirect\n0.199379 0.398757 0.250000 Ti\n0.143403 0.286806 0.946825 Ti\n0.143403 0.286806 0.553175 Ti\n0.800621 0.601243 0.750000 Ti\n0.856597 0.713194 0.053175 Ti\n0.856597 0.713194 0.446825 Ti\n0.307694 0.615388 0.423008 N\n0.307694 0.615388 0.076992 N\n0.692306 0.384612 0.576992 N\n0.692306 0.384612 0.923008 N\n0.248971 0.497941 0.750000 O\n0.044796 0.089590 0.118432 O\n0.044796 0.089590 0.381568 O\n0.955204 0.910410 0.881568 O\n0.751029 0.502059 0.250000 O\n0.955204 0.910410 0.618432 O\n",
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{
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"updated_at": "2022-09-04T14:38:07.571483Z",
"structure_string": "Mn5 O3 F5\n1.0\n6.271617 0.013785 0.009776\n3.086538 -5.459547 0.009776\n3.086538 -1.796140 -5.155641\nMn O F\n5 3 5\ndirect\n0.370851 0.370851 0.370850 Mn\n0.380676 0.380676 0.886141 Mn\n0.380676 0.886143 0.380674 Mn\n0.886143 0.380676 0.380674 Mn\n0.978956 0.978956 0.978953 Mn\n0.130570 0.592055 0.130569 O\n0.130570 0.130570 0.592055 O\n0.592055 0.130570 0.130569 O\n0.122300 0.122300 0.122300 F\n0.183106 0.611207 0.611205 F\n0.611206 0.611207 0.183105 F\n0.611207 0.183106 0.611205 F\n0.619031 0.619032 0.619029 F\n",
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"spacegroup": 160
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{
"id": "jvasp-102064",
"created_at": "2022-09-04T14:36:41.790044Z",
"updated_at": "2022-09-04T14:36:41.790062Z",
"structure_string": "K2 Na1 Bi1 F6\n1.0\n5.485621 -0.000000 3.167125\n1.828541 5.171892 3.167125\n-0.000000 -0.000000 6.334250\nK Na Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Bi\n0.747874 0.252126 0.252125 F\n0.252126 0.252126 0.747874 F\n0.252126 0.747874 0.747874 F\n0.252126 0.747874 0.252125 F\n0.747874 0.252126 0.747873 F\n0.747874 0.747874 0.252125 F\n",
"nsites": 10,
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"elements": [
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{
"id": "jvasp-104797",
"created_at": "2022-09-04T14:38:47.483107Z",
"updated_at": "2022-09-04T14:38:47.483124Z",
"structure_string": "Rb2 Lu1 Cu1 Cl6\n1.0\n6.232370 -0.000000 3.598261\n2.077457 5.875935 3.598261\n-0.000000 -0.000000 7.196521\nRb Lu Cu Cl\n2 1 1 6\ndirect\n0.750001 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Cu\n0.748071 0.251928 0.251929 Cl\n0.251929 0.251928 0.748071 Cl\n0.251929 0.748071 0.748071 Cl\n0.251929 0.748071 0.251929 Cl\n0.748071 0.251928 0.748071 Cl\n0.748072 0.748071 0.251929 Cl\n",
"nsites": 10,
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"elements": [
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{
"id": "jvasp-69145",
"created_at": "2022-09-04T14:35:42.383400Z",
"updated_at": "2022-09-04T14:35:42.383428Z",
"structure_string": "Ba1 Br1 Cl4\n1.0\n-0.000000 4.236603 4.236603\n4.236603 -0.000000 4.236603\n4.236603 4.236603 -0.000000\nBa Br Cl\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Br\n0.125553 0.624815 0.624815 Cl\n0.624815 0.624815 0.624815 Cl\n0.624815 0.125553 0.624815 Cl\n0.624815 0.624815 0.125553 Cl\n",
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{
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"created_at": "2022-09-04T14:36:44.724689Z",
"updated_at": "2022-09-04T14:36:44.724701Z",
"structure_string": "Ca4 Sb2 O1\n1.0\n4.514284 -0.000000 -1.242098\n-0.341761 4.501329 -1.242098\n-0.017263 -0.018624 8.761670\nCa Sb O\n4 2 1\ndirect\n0.664884 0.664885 0.329769 Ca\n0.335116 0.335116 0.670231 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.860370 0.860370 0.720739 Sb\n0.139630 0.139631 0.279261 Sb\n0.500000 0.500000 -0.000000 O\n",
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"density_atomic": 0.03936327927104894,
"volume": 177.83071252268323,
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"formula_full": "Ca4 Sb2 O1",
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"spacegroup": 139
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{
"id": "jvasp-119239",
"created_at": "2022-09-04T14:38:49.137264Z",
"updated_at": "2022-09-04T14:38:49.137288Z",
"structure_string": "Sm3 Mg2 Ti1 S8\n1.0\n6.838787 -0.000031 3.948211\n2.279701 6.306787 3.948293\n-0.000008 0.000045 7.896613\nSm Mg Ti S\n3 2 1 8\ndirect\n0.500002 0.500010 0.499989 Sm\n0.499996 0.499994 -0.000000 Sm\n0.000001 0.499995 0.500007 Sm\n0.875540 0.873386 0.875538 Mg\n0.124460 0.126614 0.124462 Mg\n0.500003 0.999999 0.500003 Ti\n0.732001 0.771133 0.732007 S\n0.268005 0.228863 0.735142 S\n0.252386 0.742832 0.252385 S\n0.735143 0.228866 0.267996 S\n0.747608 0.257169 0.747605 S\n0.264857 0.771137 0.731999 S\n0.267996 0.228858 0.268005 S\n0.732006 0.771140 0.264857 S\n",
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{
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"created_at": "2022-09-04T14:38:52.789549Z",
"updated_at": "2022-09-04T14:38:52.789572Z",
"structure_string": "In1 Ge1 Cl2\n1.0\n3.908349 -0.000000 -0.000000\n0.000000 3.908349 0.000000\n0.000000 0.000000 7.164330\nIn Ge Cl\n1 1 2\ndirect\n0.500000 0.500000 0.603056 In\n0.000000 0.000000 0.009894 Ge\n0.000000 0.000000 0.351136 Cl\n0.500000 0.500000 0.045913 Cl\n",
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{
"id": "jvasp-97637",
"created_at": "2022-09-04T14:36:04.838967Z",
"updated_at": "2022-09-04T14:36:04.838993Z",
"structure_string": "B2 Te6 O6 F30\n1.0\n9.063353 0.000000 0.000000\n-4.531677 7.849094 -0.000000\n0.000000 0.000000 8.652403\nB Te O F\n2 6 6 30\ndirect\n0.666667 0.333333 0.750000 B\n0.333332 0.666667 0.250000 B\n0.649881 0.009926 0.250000 Te\n0.639954 0.649881 0.750000 Te\n0.009926 0.360045 0.750000 Te\n0.360045 0.350119 0.250000 Te\n0.350119 -0.009926 0.750000 Te\n-0.009927 0.639955 0.250000 Te\n0.430315 0.588473 0.250000 O\n0.841841 0.430315 0.750000 O\n0.569684 0.411526 0.750000 O\n0.411526 0.841841 0.250000 O\n0.588473 0.158158 0.750000 O\n0.158158 0.569684 0.250000 O\n0.802965 0.700019 0.904466 F\n0.299980 0.102946 0.904466 F\n0.197034 0.299980 0.404466 F\n0.102945 0.802965 0.095534 F\n0.102945 0.802965 0.404466 F\n0.878599 0.180904 0.250000 F\n0.474915 0.605909 0.900553 F\n0.180904 0.302305 0.750000 F\n0.700019 0.897054 0.404466 F\n0.869006 0.474916 0.099447 F\n0.869006 0.474916 0.400553 F\n0.802965 0.700019 0.595533 F\n0.394090 0.869006 0.599447 F\n0.299980 0.102946 0.595533 F\n0.819095 0.697695 0.250000 F\n0.525084 0.394090 0.400553 F\n0.302305 0.121401 0.250000 F\n0.121400 0.819096 0.750000 F\n0.474915 0.605909 0.599447 F\n0.605909 0.130994 0.400553 F\n0.525084 0.394090 0.099447 F\n0.130993 0.525084 0.599447 F\n0.700019 0.897054 0.095534 F\n0.394090 0.869006 0.900553 F\n0.605909 0.130994 0.099447 F\n0.130993 0.525084 0.900553 F\n0.897054 0.197035 0.595533 F\n0.197034 0.299980 0.095534 F\n0.697694 0.878599 0.750000 F\n0.897054 0.197035 0.904466 F\n",
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{
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"created_at": "2022-09-04T14:38:30.292631Z",
"updated_at": "2022-09-04T14:38:30.292655Z",
"structure_string": "Na2 Y2 F8\n1.0\n7.691373 0.000000 -0.000000\n7.691373 6.614478 -0.031641\n3.845687 4.394734 3.107595\nNa Y F\n2 2 8\ndirect\n0.499997 -0.000000 0.000000 Na\n0.250002 0.500000 0.000000 Na\n-0.000005 0.000000 -0.000000 Y\n0.750005 0.500000 0.000000 Y\n0.374977 0.982828 0.767180 F\n0.107801 0.517171 0.732841 F\n0.375023 0.517170 0.232822 F\n0.875017 0.017171 0.732841 F\n0.107816 0.017170 0.232822 F\n0.874984 0.482827 0.267160 F\n0.642185 0.482828 0.767180 F\n0.642199 0.982827 0.267161 F\n",
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{
"id": "jvasp-112263",
"created_at": "2022-09-04T14:38:26.170285Z",
"updated_at": "2022-09-04T14:38:26.170312Z",
"structure_string": "Rb8 Ti2 O8\n1.0\n6.545979 0.023647 1.243030\n2.356459 5.934056 2.077656\n0.055750 -0.004123 9.918572\nRb Ti O\n8 2 8\ndirect\n0.240283 0.764571 0.035695 Rb\n0.280937 0.507637 0.438484 Rb\n0.252413 0.407927 0.841169 Rb\n0.211098 0.970814 0.625929 Rb\n0.788902 0.029188 0.374071 Rb\n0.747586 0.592075 0.158831 Rb\n0.719063 0.492365 0.561516 Rb\n0.759717 0.235431 0.964305 Rb\n0.730283 0.842499 0.751909 Ti\n0.269717 0.157503 0.248091 Ti\n0.126767 0.165558 0.103172 O\n0.049034 0.295748 0.370963 O\n0.449287 0.323816 0.187726 O\n0.564961 0.132869 0.654547 O\n0.435039 0.867133 0.345453 O\n0.550713 0.676185 0.812274 O\n0.950966 0.704253 0.629037 O\n0.873233 0.834444 0.896828 O\n",
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]
}