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{
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{
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"structure_string": "Sm4 V4 O12\n1.0\n5.446650 0.000000 0.000000\n0.000000 5.746719 0.000000\n0.000000 0.000000 7.729164\nSm V O\n4 4 12\ndirect\n0.981517 0.435325 0.750000 Sm\n0.018483 0.564675 0.250000 Sm\n0.481517 0.064675 0.250000 Sm\n0.518483 0.935325 0.750000 Sm\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.299159 0.806440 0.447379 O\n0.700841 0.193560 0.552621 O\n0.799159 0.693560 0.552621 O\n0.200841 0.306440 0.447379 O\n0.799159 0.693560 0.947379 O\n0.200841 0.306440 0.052621 O\n0.299159 0.806440 0.052621 O\n0.700841 0.193560 0.947379 O\n0.895798 0.965851 0.250000 O\n0.104202 0.034149 0.750000 O\n0.395798 0.534149 0.750000 O\n0.604202 0.465851 0.250000 O\n",
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{
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{
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{
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"structure_string": "Mg1 Te4 Pb6 Br4 O12\n1.0\n-0.168793 -5.881646 -0.111921\n-8.450672 2.736049 2.163169\n-0.198979 -0.213510 -12.183186\nMg Te Pb Br O\n1 4 6 4 12\ndirect\n0.094064 0.616874 0.938718 Mg\n0.654351 0.224224 0.090001 Te\n0.460856 0.876200 0.932297 Te\n0.858043 0.736139 0.407241 Te\n0.082948 0.241267 0.577145 Te\n0.277076 0.532641 0.242604 Pb\n0.646800 0.433936 0.750095 Pb\n0.068854 0.061087 0.198957 Pb\n0.923409 0.899589 0.762545 Pb\n0.702369 0.323583 0.391346 Pb\n0.353959 0.658683 0.609494 Pb\n0.829167 0.646784 0.101311 Br\n0.152044 0.351578 0.896096 Br\n0.429169 0.898638 0.315169 Br\n0.506437 0.052914 0.661862 Br\n0.912629 0.292516 0.210284 O\n0.442374 0.266559 0.211512 O\n0.142365 0.756647 0.833766 O\n0.619797 0.676917 0.750009 O\n0.738845 0.028824 0.067025 O\n0.327541 0.048371 0.018073 O\n0.885344 0.800091 0.563715 O\n0.044365 0.206777 0.420134 O\n0.015054 0.573344 0.388974 O\n0.552914 0.585050 0.401145 O\n0.944897 0.412399 0.612934 O\n0.396829 0.384083 0.593979 O\n",
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],
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"density": 2.427200628610386,
"density_atomic": 0.03137569495412198,
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"formula_full": "K2 Na1 Eu1 Cl6",
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"updated_at": "2021-11-28T01:36:53.610000Z",
"spacegroup": 225
},
{
"id": "mp-29861",
"created_at": "2022-09-04T14:45:13.305336Z",
"structure_string": "K4 Mn6 S8\n1.0\n6.027012 0.000000 0.000000\n0.000000 7.312837 0.000000\n0.000000 4.234237 10.310464\nK Mn S\n4 6 8\ndirect\n0.494496 0.500000 0.750000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.505504 0.500000 0.250000 K\n0.249962 0.001284 0.529134 Mn\n0.249962 0.998716 0.970866 Mn\n0.750038 0.998716 0.470866 Mn\n0.750038 0.001284 0.029134 Mn\n0.249400 0.000000 0.250000 Mn\n0.750600 0.000000 0.750000 Mn\n0.534634 0.791877 0.936881 S\n0.032557 0.792166 0.166964 S\n0.032557 0.207834 0.333036 S\n0.534634 0.208123 0.563119 S\n0.967443 0.792166 0.666964 S\n0.967443 0.207834 0.833036 S\n0.465366 0.791877 0.436881 S\n0.465366 0.208123 0.063119 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Mn",
"S"
],
"chemical_system": "K-Mn-S",
"density": 2.7133364640315425,
"density_atomic": 0.03961013708542602,
"volume": 454.42912659403146,
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"formula_full": "K4 Mn6 S8",
"formula_reduced": "K2Mn3S4",
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"updated_at": "2021-11-28T01:36:53.984000Z",
"spacegroup": 13
},
{
"id": "mp-1214547",
"created_at": "2022-09-04T14:45:10.959864Z",
"structure_string": "Ba4 Mn4 V4 F28\n1.0\n2.661863 7.003945 0.000000\n-2.661863 7.003945 0.000000\n0.000000 0.003953 15.209005\nBa Mn V F\n4 4 4 28\ndirect\n0.351241 0.261203 0.376542 Ba\n0.648760 0.738797 0.623458 Ba\n0.738797 0.648760 0.123458 Ba\n0.261203 0.351241 0.876542 Ba\n0.629221 0.597599 0.372637 Mn\n0.370779 0.402401 0.627363 Mn\n0.402401 0.370779 0.127363 Mn\n0.597599 0.629221 0.872637 Mn\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.056439 0.943561 0.250000 V\n0.943561 0.056439 0.750000 V\n0.617503 0.234697 0.005705 F\n0.382497 0.765303 0.994295 F\n0.765303 0.382497 0.494295 F\n0.234697 0.617503 0.505705 F\n0.316088 0.180353 0.085995 F\n0.683912 0.819647 0.914005 F\n0.819647 0.683912 0.414005 F\n0.180353 0.316088 0.585995 F\n0.444855 0.889784 0.273954 F\n0.555145 0.110216 0.726046 F\n0.110216 0.555145 0.226046 F\n0.889784 0.444855 0.773954 F\n0.364044 0.669024 0.166959 F\n0.635956 0.330976 0.833041 F\n0.330976 0.635956 0.333041 F\n0.669024 0.364044 0.666959 F\n0.710550 0.079055 0.219813 F\n0.289450 0.920945 0.780187 F\n0.920945 0.289450 0.280187 F\n0.079055 0.710550 0.719813 F\n0.298126 0.932931 0.461934 F\n0.701874 0.067069 0.538066 F\n0.067069 0.701874 0.038066 F\n0.932931 0.298126 0.961934 F\n0.139478 0.943561 0.624891 F\n0.860522 0.056439 0.375109 F\n0.056439 0.860522 0.875109 F\n0.943561 0.139478 0.124891 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"V",
"F"
],
"chemical_system": "Ba-F-Mn-V",
"density": 4.406190878132368,
"density_atomic": 0.07053436589637002,
"volume": 567.0994484981761,
"volume_molar": 8.537881759435967,
"formula_full": "Ba4 Mn4 V4 F28",
"formula_reduced": "BaMnVF7",
"formula_anonymous": "ABCD7",
"energy": -269.82053722,
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"updated_at": "2021-11-28T01:36:53.643000Z",
"spacegroup": 15
}
]
}