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{
"id": "jvasp-48575",
"created_at": "2022-09-04T14:36:44.026796Z",
"updated_at": "2022-09-04T14:36:44.026806Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 3.224800 -0.017836\n9.647953 0.000000 0.000000\n0.000000 -0.028027 -5.024792\nLi Mn F\n4 2 8\ndirect\n0.499998 0.818284 0.482830 Li\n0.500001 0.318284 0.017170 Li\n0.499998 0.681716 0.982830 Li\n0.500001 0.181716 0.517170 Li\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000009 0.373478 0.170537 F\n0.000009 0.126522 0.670537 F\n0.500002 0.628316 0.346396 F\n0.500002 0.871683 0.846396 F\n0.499998 0.128316 0.153604 F\n0.499997 0.371683 0.653604 F\n-0.000010 0.873478 0.329463 F\n-0.000010 0.626522 0.829463 F\n",
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{
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"structure_string": "Ba1 Mg1 Mn4 O8\n1.0\n2.693545 -4.665358 0.000000\n2.693545 4.665358 -0.000000\n-0.000000 0.000000 7.140058\nBa Mg Mn O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333334 0.666668 0.738107 Mn\n0.666668 0.333334 0.738107 Mn\n0.333334 0.666668 0.261893 Mn\n0.666668 0.333334 0.261893 Mn\n0.685888 0.000000 0.679278 O\n0.000000 0.685888 0.679278 O\n0.314113 0.314113 0.679278 O\n0.314113 0.000000 0.320722 O\n0.685889 0.685889 0.320722 O\n0.000000 0.314113 0.320722 O\n0.333334 0.666668 0.000000 O\n0.666668 0.333334 0.000000 O\n",
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"volume": 179.44896017428965,
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"formula_full": "Ba1 Mg1 Mn4 O8",
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"formula_anonymous": "ABC4D8",
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{
"id": "jvasp-59558",
"created_at": "2022-09-04T14:36:56.699633Z",
"updated_at": "2022-09-04T14:36:56.699659Z",
"structure_string": "Co4 Ge2 O8\n1.0\n5.108231 -0.000000 2.949238\n1.702744 4.816086 2.949238\n0.000000 0.000000 5.898477\nCo Ge O\n4 2 8\ndirect\n0.499999 0.500000 0.500001 Co\n0.499999 0.500000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n-0.000001 0.500000 0.500000 Co\n0.874999 0.875001 0.875001 Ge\n0.125000 0.125000 0.125000 Ge\n0.749987 0.749988 0.749989 O\n0.250012 0.250013 0.749963 O\n0.250012 0.749963 0.250013 O\n0.749962 0.250013 0.250013 O\n0.749987 0.250037 0.749988 O\n0.250036 0.749988 0.749988 O\n0.250012 0.250013 0.250013 O\n0.749987 0.749988 0.250038 O\n",
"nsites": 14,
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"density": 5.824639304046026,
"density_atomic": 0.09647690963163595,
"volume": 145.11244248446812,
"volume_molar": 6.242053961920508,
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-58479",
"created_at": "2022-09-04T14:36:59.519674Z",
"updated_at": "2022-09-04T14:36:59.519695Z",
"structure_string": "Zn2 Fe4 S8\n1.0\n6.056659 -0.000000 -3.179823\n-1.669447 5.822034 -3.179823\n-0.279618 -0.371066 6.825425\nZn Fe S\n2 4 8\ndirect\n0.374999 0.624999 0.750000 Zn\n0.625000 0.375000 0.250000 Zn\n-0.000000 -0.000000 0.500000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.763810 0.791350 0.527620 S\n0.763730 0.236189 0.972381 S\n0.208649 0.236189 0.972381 S\n0.236189 0.208649 0.472381 S\n0.236189 0.763730 0.472380 S\n0.236268 0.763810 0.027620 S\n0.763810 0.236269 0.527620 S\n0.791350 0.763810 0.027620 S\n",
"nsites": 14,
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"elements": [
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"formula_full": "Zn2 Fe4 S8",
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{
"id": "jvasp-48301",
"created_at": "2022-09-04T14:36:55.158638Z",
"updated_at": "2022-09-04T14:36:55.158660Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n-2.833116 4.628459 0.000000\n2.833116 0.000000 5.567487\n2.833116 4.628459 0.000000\nLi Fe P O\n2 2 2 8\ndirect\n0.436844 0.250000 0.436844 Li\n0.186844 0.750000 0.186844 Li\n0.808166 0.250000 0.808166 Fe\n0.558166 0.750000 0.558166 Fe\n0.129527 0.250000 0.129527 P\n0.879527 0.750000 0.879528 P\n0.798754 0.090685 0.245573 O\n0.322270 0.103926 0.133866 O\n0.737793 0.603926 0.218344 O\n0.836259 0.590686 0.708070 O\n0.133866 0.396074 0.322270 O\n0.245573 0.409315 0.798755 O\n0.708069 0.909315 0.836259 O\n0.218343 0.896074 0.737794 O\n",
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"elements": [
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"density": 3.588217363993611,
"density_atomic": 0.09588221331717783,
"volume": 146.0124825622045,
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"formula_full": "Li2 Fe2 P2 O8",
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"spacegroup": 43
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{
"id": "jvasp-50888",
"created_at": "2022-09-04T14:36:45.878985Z",
"updated_at": "2022-09-04T14:36:45.879018Z",
"structure_string": "Ba2 Y2 Br10\n1.0\n2.940637 10.049113 0.011971\n-2.940637 10.049113 -0.011971\n-0.386336 0.000000 7.143737\nBa Y Br\n2 2 10\ndirect\n0.671231 0.671232 0.750000 Ba\n0.328768 0.328768 0.250000 Ba\n0.922448 0.922449 0.750000 Y\n0.077551 0.077551 0.250000 Y\n0.277038 0.784702 0.596027 Br\n0.215298 0.722961 0.096026 Br\n0.195977 0.181673 0.995438 Br\n0.369122 0.369123 0.750000 Br\n0.181672 0.195978 0.504563 Br\n0.818326 0.804022 0.495438 Br\n0.630877 0.630877 0.250000 Br\n0.804022 0.818326 0.004562 Br\n0.784701 0.277039 0.903974 Br\n0.722961 0.215299 0.403974 Br\n",
"nsites": 14,
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"density_atomic": 0.03315185497026594,
"volume": 422.2991447252852,
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"formula_full": "Ba2 Y2 Br10",
"formula_reduced": "BaYBr5",
"formula_anonymous": "ABC5",
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"spacegroup": 15
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{
"id": "jvasp-50222",
"created_at": "2022-09-04T14:36:57.409230Z",
"updated_at": "2022-09-04T14:36:57.409252Z",
"structure_string": "Ca4 Pr2 O8\n1.0\n3.614849 0.000000 0.000000\n0.000000 5.950256 0.000000\n0.000000 -0.000000 9.902252\nCa Pr O\n4 2 8\ndirect\n0.500000 0.058229 0.324720 Ca\n0.500000 0.441771 0.824720 Ca\n0.500000 0.558230 0.175280 Ca\n0.500000 0.941771 0.675280 Ca\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.000000 0.164949 0.783301 O\n0.500000 0.252673 0.037700 O\n0.500000 0.247328 0.537700 O\n0.000000 0.335051 0.283301 O\n0.000000 0.664950 0.716699 O\n0.500000 0.752673 0.462300 O\n0.500000 0.747328 0.962300 O\n0.000000 0.835051 0.216699 O\n",
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],
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"density": 4.444853919351679,
"density_atomic": 0.06573069885316457,
"volume": 212.99028071000006,
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"formula_full": "Ca4 Pr2 O8",
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"spacegroup": 55
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{
"id": "jvasp-13285",
"created_at": "2022-09-04T14:36:58.565223Z",
"updated_at": "2022-09-04T14:36:58.565254Z",
"structure_string": "Mn2 In4 O8\n1.0\n6.434080 0.000000 0.000000\n3.217039 5.572077 0.000000\n3.217039 1.857358 5.253405\nMn In O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.125000 0.625001 0.624999 In\n0.625000 0.125000 0.624999 In\n0.625000 0.625000 0.125000 In\n0.625000 0.625001 0.624999 In\n0.852654 0.382449 0.382449 O\n0.867551 0.867552 0.867550 O\n0.382449 0.382450 0.852653 O\n0.382449 0.852654 0.382449 O\n0.867551 0.397347 0.867550 O\n0.867551 0.867552 0.397346 O\n0.382449 0.382449 0.382449 O\n0.397346 0.867552 0.867550 O\n",
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"formula_full": "Mn2 In4 O8",
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{
"id": "jvasp-42210",
"created_at": "2022-09-04T14:36:54.830027Z",
"updated_at": "2022-09-04T14:36:54.830048Z",
"structure_string": "Tb5 O9\n1.0\n5.339457 -2.669728 2.814516\n0.000000 -0.000000 5.629032\n-2.669728 -5.339457 -2.814516\nTb O\n5 9\ndirect\n0.998654 0.983881 0.027734 Tb\n0.201347 0.554800 0.372266 Tb\n0.427734 0.217465 0.801347 Tb\n0.772266 0.443853 0.598654 Tb\n0.600000 0.800000 0.200000 Tb\n0.100000 0.550000 0.700000 O\n0.317342 0.642028 0.108096 O\n0.691905 0.866068 0.917343 O\n0.508096 0.240629 0.482658 O\n0.747164 0.316436 0.878086 O\n0.452837 0.785516 0.521915 O\n0.278085 0.136400 0.052836 O\n0.882659 0.451275 0.291904 O\n0.921916 0.961648 0.347164 O\n",
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"formula_full": "Tb5 O9",
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"spacegroup": 82
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{
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"created_at": "2022-09-04T14:36:56.666599Z",
"updated_at": "2022-09-04T14:36:56.666621Z",
"structure_string": "Ce2 Nd4 S8\n1.0\n7.420529 0.019941 0.000000\n-2.454710 7.002789 -0.000000\n-2.482910 -3.511365 6.047325\nCe Nd S\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Ce\n0.875000 0.125000 0.749999 Ce\n0.132977 0.750000 0.882976 Nd\n0.250000 0.632977 0.382977 Nd\n0.367023 0.250000 0.617023 Nd\n0.750000 0.867023 0.117023 Nd\n-0.000648 0.851292 0.501923 S\n0.997429 0.349369 0.498076 S\n0.148708 0.150632 0.148061 S\n0.351292 0.499353 0.001923 S\n0.650632 0.648709 0.648060 S\n0.500647 0.002571 0.851938 S\n0.502571 0.000648 0.351939 S\n0.849368 0.497430 0.998076 S\n",
"nsites": 14,
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{
"id": "jvasp-12986",
"created_at": "2022-09-04T14:36:58.054619Z",
"updated_at": "2022-09-04T14:36:58.054633Z",
"structure_string": "Bi2 Te4 Br8\n1.0\n7.208713 0.082879 0.034146\n-0.551777 7.610953 -0.147826\n-1.949771 -0.594004 9.077099\nBi Te Br\n2 4 8\ndirect\n0.285959 0.095663 0.615130 Bi\n0.714040 0.904337 0.384870 Bi\n0.890283 0.552075 0.802106 Te\n0.109717 0.447926 0.197894 Te\n0.762838 0.364973 0.006339 Te\n0.237161 0.635027 0.993661 Te\n0.554526 0.554564 0.319726 Br\n0.445474 0.445437 0.680274 Br\n0.788599 0.917977 0.110436 Br\n0.211400 0.082023 0.889564 Br\n0.639324 0.948061 0.701843 Br\n0.360675 0.051939 0.298157 Br\n0.068241 0.745874 0.531372 Br\n0.931759 0.254126 0.468628 Br\n",
"nsites": 14,
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],
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:36:56.593402Z",
"updated_at": "2022-09-04T14:36:56.593421Z",
"structure_string": "Al4 Cd2 O8\n1.0\n5.976278 -0.000000 -0.000000\n2.988139 5.175608 0.000000\n2.988139 1.725202 4.879609\nAl Cd O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.395350 0.395350 0.395350 O\n0.395350 0.395350 0.813951 O\n0.395350 0.813951 0.395350 O\n0.813952 0.395350 0.395350 O\n0.436049 0.854650 0.854650 O\n0.854651 0.436048 0.854650 O\n0.854651 0.854650 0.436049 O\n0.854651 0.854650 0.854650 O\n",
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]
}