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{
"id": "mp-752875",
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"structure_string": "V6 O8 F4\n1.0\n4.731632 0.000000 0.000000\n0.371334 5.610845 0.000000\n0.385786 0.670214 7.675193\nV O F\n6 8 4\ndirect\n0.500000 0.500000 0.500000 V\n0.452992 0.134479 0.818547 V\n0.547008 0.865521 0.181453 V\n0.000000 0.000000 0.500000 V\n0.993648 0.330285 0.163180 V\n0.006352 0.669715 0.836820 V\n0.802324 0.038947 0.268044 O\n0.690609 0.870161 0.936112 O\n0.692691 0.197373 0.604825 O\n0.701677 0.543103 0.265133 O\n0.307309 0.802627 0.395175 O\n0.309391 0.129839 0.063888 O\n0.298323 0.456897 0.734867 O\n0.197676 0.961053 0.731956 O\n0.802529 0.369871 0.931928 F\n0.804581 0.699428 0.603512 F\n0.197471 0.630129 0.068072 F\n0.195419 0.300572 0.396488 F\n",
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{
"id": "mp-1105179",
"created_at": "2022-09-04T14:46:11.710415Z",
"structure_string": "Mn4 Fe2 Re2 O12\n1.0\n5.303493 -0.004247 -0.002794\n-0.004493 5.427398 -0.004318\n0.011252 -0.011460 7.865596\nMn Fe Re O\n4 2 2 12\ndirect\n0.009160 0.049773 0.761538 Mn\n0.510783 0.450972 0.256129 Mn\n0.990782 0.950475 0.238437 Mn\n0.489427 0.548902 0.743782 Mn\n0.000147 0.499874 0.999950 Fe\n0.499861 0.999998 0.499851 Fe\n0.999950 0.500067 0.499930 Re\n0.500040 0.999901 0.999995 Re\n0.165254 0.794217 0.579040 O\n0.669612 0.708275 0.079207 O\n0.834628 0.205751 0.420999 O\n0.330634 0.291868 0.920947 O\n0.191803 0.815289 0.945614 O\n0.693098 0.682323 0.444502 O\n0.808195 0.184796 0.054431 O\n0.306660 0.317543 0.555595 O\n0.623475 0.928807 0.770123 O\n0.126097 0.569759 0.271243 O\n0.376534 0.071196 0.229896 O\n0.873860 0.430216 0.728792 O\n",
"nsites": 20,
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"formula_full": "Mn4 Fe2 Re2 O12",
"formula_reduced": "Mn2FeReO6",
"formula_anonymous": "ABC2D6",
"energy": -175.78296402,
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"updated_at": "2021-11-28T01:37:24.954000Z",
"spacegroup": 14
},
{
"id": "mp-571402",
"created_at": "2022-09-04T14:41:26.232297Z",
"structure_string": "Zr4 Al6 C10\n1.0\n1.627910 -2.819623 0.000000\n1.627910 2.819623 0.000000\n0.000000 0.000000 24.662252\nZr Al C\n4 6 10\ndirect\n0.666667 0.333333 0.056041 Zr\n0.333333 0.666667 0.556041 Zr\n0.666667 0.333333 0.443959 Zr\n0.333333 0.666667 0.943959 Zr\n0.000000 0.000000 0.652528 Al\n0.000000 0.000000 0.847472 Al\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.000000 0.000000 0.347472 Al\n0.000000 0.000000 0.152528 Al\n0.666667 0.333333 0.217763 C\n0.666667 0.333333 0.282237 C\n0.333333 0.666667 0.717763 C\n0.333333 0.666667 0.114178 C\n0.333333 0.666667 0.782237 C\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.333333 0.666667 0.385822 C\n0.666667 0.333333 0.614178 C\n0.666667 0.333333 0.885822 C\n",
"nsites": 20,
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"elements": [
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"Al",
"C"
],
"chemical_system": "Al-C-Zr",
"density": 4.744570137442869,
"density_atomic": 0.08833764830527464,
"volume": 226.40403478802818,
"volume_molar": 6.8171848306272125,
"formula_full": "Zr4 Al6 C10",
"formula_reduced": "Zr2Al3C5",
"formula_anonymous": "A2B3C5",
"energy": -150.13906719,
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"updated_at": "2021-11-28T01:35:16.580000Z",
"spacegroup": 194
},
{
"id": "mp-1222354",
"created_at": "2022-09-04T14:45:31.557517Z",
"structure_string": "Li2 In2 O4\n1.0\n-2.192560 2.192560 4.709566\n2.192560 -2.192560 4.709566\n2.192560 2.192560 -4.709566\nLi In O\n2 2 4\ndirect\n0.272216 0.772216 0.500000 Li\n0.522216 0.522216 0.000000 Li\n0.754192 0.254192 0.500000 In\n0.004192 0.004192 0.000000 In\n0.986079 0.486079 0.500000 O\n0.767413 0.767413 0.000000 O\n0.517413 0.017413 0.500000 O\n0.236079 0.236079 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "In-Li-O",
"density": 5.638614413064718,
"density_atomic": 0.0883377095628974,
"volume": 90.56155111542613,
"volume_molar": 6.817180103262889,
"formula_full": "Li2 In2 O4",
"formula_reduced": "LiInO2",
"formula_anonymous": "ABC2",
"energy": -45.60151102,
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"updated_at": "2021-11-28T01:37:03.061000Z",
"spacegroup": 109
},
{
"id": "mp-21861",
"created_at": "2022-09-04T14:44:05.283699Z",
"structure_string": "Cu12 Te4 O24\n1.0\n-4.837455 4.837455 4.837455\n4.837455 -4.837455 4.837455\n4.837455 4.837455 -4.837455\nCu Te O\n12 4 24\ndirect\n0.720551 0.470551 0.250000 Cu\n0.750000 0.779449 0.029449 Cu\n0.029449 0.750000 0.779449 Cu\n0.250000 0.720551 0.470551 Cu\n0.470551 0.250000 0.720551 Cu\n0.779449 0.029449 0.750000 Cu\n0.279449 0.529449 0.750000 Cu\n0.250000 0.220551 0.970551 Cu\n0.970551 0.250000 0.220551 Cu\n0.750000 0.279449 0.529449 Cu\n0.529449 0.750000 0.279449 Cu\n0.220551 0.970551 0.250000 Cu\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.531860 0.804146 0.071470 O\n0.267324 0.695854 0.227714 O\n0.968140 0.039610 0.272286 O\n0.460390 0.428530 0.232676 O\n0.428530 0.232676 0.460390 O\n0.071470 0.531860 0.804146 O\n0.695854 0.227714 0.267324 O\n0.272286 0.968140 0.039610 O\n0.804146 0.071470 0.531860 O\n0.227714 0.267324 0.695854 O\n0.039610 0.272286 0.968140 O\n0.232676 0.460390 0.428530 O\n0.468140 0.195854 0.928530 O\n0.732676 0.304146 0.772286 O\n0.031860 0.960390 0.727714 O\n0.539610 0.571470 0.767324 O\n0.767324 0.539610 0.571470 O\n0.960390 0.727714 0.031860 O\n0.772286 0.732676 0.304146 O\n0.195854 0.928530 0.468140 O\n0.727714 0.031860 0.960390 O\n0.304146 0.772286 0.732676 O\n0.928530 0.468140 0.195854 O\n0.571470 0.767324 0.539610 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.076373278689111,
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"volume": 452.804574295676,
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"formula_full": "Cu12 Te4 O24",
"formula_reduced": "Cu3TeO6",
"formula_anonymous": "AB3C6",
"energy": -224.56925441000004,
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"spacegroup": 206
},
{
"id": "mp-505595",
"created_at": "2022-09-04T14:40:08.041769Z",
"structure_string": "Fe12 O16\n1.0\n3.012780 0.000000 -0.000318\n0.000000 10.056886 0.000000\n-0.001429 0.000000 10.461103\nFe O\n12 16\ndirect\n0.279186 0.377359 0.250758 Fe\n0.272077 0.124205 0.750055 Fe\n0.720814 0.877359 0.249242 Fe\n0.727923 0.624205 0.749945 Fe\n0.246396 0.121257 0.072899 Fe\n0.753604 0.621257 0.427101 Fe\n0.245705 0.381649 0.926686 Fe\n0.754295 0.881649 0.573314 Fe\n0.753153 0.880463 0.925961 Fe\n0.753951 0.619842 0.073265 Fe\n0.246847 0.380462 0.574039 Fe\n0.246049 0.119842 0.426735 Fe\n0.252887 0.186518 0.250753 O\n0.252945 0.312112 0.751242 O\n0.747113 0.686518 0.249247 O\n0.747055 0.812112 0.748758 O\n0.252802 0.487538 0.101607 O\n0.251852 0.010221 0.897435 O\n0.747198 0.987538 0.398393 O\n0.748148 0.510221 0.602565 O\n0.747457 0.511368 0.897560 O\n0.747713 0.989047 0.098853 O\n0.252543 0.011368 0.602440 O\n0.252287 0.489047 0.401147 O\n0.750002 0.249562 0.001210 O\n0.249998 0.749562 0.498790 O\n0.251756 0.748860 0.999232 O\n0.748244 0.248860 0.500768 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
"chemical_system": "Fe-O",
"density": 4.8519109200236805,
"density_atomic": 0.08833841699969158,
"volume": 316.9628905632049,
"volume_molar": 6.817125509528913,
"formula_full": "Fe12 O16",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -222.21234049,
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"updated_at": "2021-11-28T01:34:45.359000Z",
"spacegroup": 57
},
{
"id": "mp-1233237",
"created_at": "2022-09-04T14:39:06.916947Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.615434 4.817904 -2.917624\n4.980436 5.170972 -2.973366\n-0.147145 -5.006704 -2.959612\nMg Fe O F\n1 8 14 2\ndirect\n0.742587 0.735543 0.972569 Mg\n0.746820 0.235702 0.500665 Fe\n0.477667 0.022450 0.975576 Fe\n0.241443 0.263606 0.530003 Fe\n0.729615 0.782688 0.475059 Fe\n0.503726 0.468660 0.036095 Fe\n0.976162 0.033235 0.982500 Fe\n0.233452 0.755055 0.504725 Fe\n0.034427 0.466331 0.052519 Fe\n0.974717 0.184309 0.346568 O\n0.922949 0.228676 0.839697 O\n0.563410 0.265792 0.174309 O\n0.302996 0.031379 0.654077 O\n0.519487 0.319197 0.685155 O\n0.759754 0.565614 0.163329 O\n0.716217 0.932162 0.824855 O\n0.234551 0.427011 0.881663 O\n0.474711 0.679120 0.343538 O\n0.669806 0.966333 0.291129 O\n0.192689 0.476102 0.393423 O\n0.432243 0.765942 0.837606 O\n0.046522 0.737231 0.166166 O\n0.004864 0.829462 0.656034 O\n0.808394 0.520602 0.681951 F\n0.264863 0.076316 0.161739 F\n",
"nsites": 25,
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"elements": [
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"density": 4.3012700158628006,
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"formula_full": "Mg1 Fe8 O14 F2",
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"energy": -182.67915748,
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"spacegroup": 1
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{
"id": "mp-1275695",
"created_at": "2022-09-04T14:44:15.693330Z",
"structure_string": "Li4 Mn6 Sn2 O16\n1.0\n0.110223 -3.527402 4.925769\n6.218334 0.016333 0.149965\n0.149575 6.901982 4.821133\nLi Mn Sn O\n4 6 2 16\ndirect\n0.006075 0.247763 0.116935 Li\n0.500552 0.749823 0.621074 Li\n0.999407 0.750151 0.878920 Li\n0.493890 0.252301 0.383044 Li\n0.749931 0.249976 0.749908 Mn\n0.750296 0.749877 0.250047 Mn\n0.249937 0.249856 0.750144 Mn\n0.001483 0.501031 0.502280 Mn\n0.498658 0.999099 0.997775 Mn\n0.249889 0.750058 0.249940 Mn\n0.007418 0.998877 0.500990 Sn\n0.492304 0.501173 0.998968 Sn\n0.006184 0.544303 0.266448 O\n0.499832 0.040741 0.764081 O\n0.000101 0.459218 0.735903 O\n0.493970 0.955720 0.233598 O\n0.248526 0.756566 0.477886 O\n0.737287 0.262848 0.982000 O\n0.782896 0.745357 0.491611 O\n0.273273 0.240675 0.981917 O\n0.020374 0.979871 0.254424 O\n0.462037 0.478710 0.753686 O\n0.037867 0.021293 0.746233 O\n0.479647 0.520112 0.245620 O\n0.226865 0.259282 0.518038 O\n0.717198 0.754521 0.008384 O\n0.762604 0.237248 0.517991 O\n0.251499 0.743547 0.022155 O\n",
"nsites": 28,
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"elements": [
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"volume": 316.9611238916303,
"volume_molar": 6.8170875125828445,
"formula_full": "Li4 Mn6 Sn2 O16",
"formula_reduced": "Li2Mn3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -208.22907499,
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"spacegroup": 2
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{
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{
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{
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]
}