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{
"id": "mp-530877",
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"structure_string": "Ti6 Fe18 O32\n1.0\n6.073060 0.000000 0.000000\n-2.994616 10.110904 0.000000\n-0.010914 -1.646378 10.485781\nTi Fe O\n6 18 32\ndirect\n0.371167 0.258122 0.134163 Ti\n0.872414 0.244682 0.621000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.127586 0.755318 0.379000 Ti\n0.628833 0.741878 0.865837 Ti\n0.596253 0.696169 0.527655 Fe\n0.245307 0.499421 0.246478 Fe\n0.101595 0.693015 0.034868 Fe\n0.752276 0.499724 0.246078 Fe\n0.754693 0.500579 0.753522 Fe\n0.500000 0.500000 0.000000 Fe\n0.349036 0.195299 0.784497 Fe\n0.247724 0.500276 0.753922 Fe\n0.000000 0.000000 0.500000 Fe\n0.898405 0.306985 0.965132 Fe\n0.752075 0.001701 0.747818 Fe\n0.846807 0.190573 0.279522 Fe\n0.500000 0.000000 0.500000 Fe\n0.403747 0.303831 0.472345 Fe\n0.247925 0.998299 0.252182 Fe\n0.000000 0.000000 0.000000 Fe\n0.650964 0.804701 0.215503 Fe\n0.153193 0.809427 0.720478 Fe\n0.277290 0.620301 0.435261 O\n0.067547 0.634581 0.196139 O\n0.845864 0.622182 0.435299 O\n0.665862 0.362370 0.063414 O\n0.808929 0.638773 0.938994 O\n0.555756 0.613204 0.183880 O\n0.570572 0.639328 0.707272 O\n0.328624 0.119674 0.941528 O\n0.444244 0.386796 0.816120 O\n0.191071 0.361227 0.061006 O\n0.334138 0.637630 0.936586 O\n0.154136 0.377818 0.564701 O\n0.061397 0.141381 0.686989 O\n0.055284 0.605820 0.673481 O\n0.786779 0.112755 0.936456 O\n0.699146 0.895782 0.569710 O\n0.819062 0.141086 0.457927 O\n0.944716 0.394180 0.326519 O\n0.932453 0.365419 0.803861 O\n0.722710 0.379699 0.564739 O\n0.580914 0.141453 0.684896 O\n0.419086 0.858547 0.315104 O\n0.543969 0.121879 0.163915 O\n0.300854 0.104218 0.430290 O\n0.180938 0.858914 0.542073 O\n0.429428 0.360672 0.292728 O\n0.213221 0.887245 0.063544 O\n0.938603 0.858619 0.313011 O\n0.090090 0.129935 0.171423 O\n0.909910 0.870065 0.828577 O\n0.671376 0.880326 0.058472 O\n0.456031 0.878121 0.836085 O\n",
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"formula_full": "Ti6 Fe18 O32",
"formula_reduced": "Ti3Fe9O16",
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"updated_at": "2021-11-28T01:37:57.131000Z",
"spacegroup": 2
},
{
"id": "mp-1284148",
"created_at": "2022-09-04T14:47:24.798912Z",
"structure_string": "Ba2 Fe4 S4 O2\n1.0\n-4.118326 0.000034 0.000019\n-0.000082 -0.005621 -6.679523\n0.000056 -9.970117 -0.016940\nBa Fe S O\n2 4 4 2\ndirect\n0.504669 0.024052 0.498843 Ba\n0.004839 0.975932 0.001151 Ba\n0.491702 0.365663 0.827851 Fe\n0.488142 0.370135 0.168466 Fe\n0.987912 0.629862 0.331525 Fe\n0.991601 0.634325 0.672156 Fe\n0.504091 0.732473 0.795033 S\n0.499831 0.733253 0.208282 S\n0.999975 0.266779 0.291714 S\n0.004180 0.267510 0.704977 S\n0.511671 0.228144 0.999433 O\n0.011386 0.771872 0.500569 O\n",
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"elements": [
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],
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"density": 3.9856797246146183,
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"volume": 274.26210513369733,
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"formula_full": "Ba2 Fe4 S4 O2",
"formula_reduced": "BaFe2S2O",
"formula_anonymous": "ABC2D2",
"energy": -81.56772778999999,
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"updated_at": "2021-11-28T01:38:07.043000Z",
"spacegroup": 31
},
{
"id": "mp-1213156",
"created_at": "2022-09-04T14:47:24.802821Z",
"structure_string": "Cs1 Fe1 Se2 O8\n1.0\n-2.617131 -4.533003 0.000000\n-2.617131 4.533003 0.000000\n0.000000 0.000000 -9.186975\nCs Fe Se O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.801473 Se\n0.333333 0.666667 0.198527 Se\n0.926454 0.258871 0.859869 O\n0.332417 0.073546 0.859869 O\n0.667583 0.741129 0.140131 O\n0.741129 0.667583 0.859869 O\n0.258871 0.926454 0.140131 O\n0.073546 0.332417 0.140131 O\n0.666667 0.333333 0.621849 O\n0.333333 0.666667 0.378151 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.6159540680325297,
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"volume": 217.97867000616327,
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"formula_full": "Cs1 Fe1 Se2 O8",
"formula_reduced": "CsFe(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -73.11722478,
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"spacegroup": 150
},
{
"id": "mp-980941",
"created_at": "2022-09-04T14:47:24.804545Z",
"structure_string": "Ti3 N1\n1.0\n3.696906 0.000000 0.000000\n0.000000 3.696906 0.000000\n0.000000 0.000000 3.696906\nTi N\n3 1\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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"N"
],
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"density": 5.1797798834999496,
"density_atomic": 0.07916710560469535,
"volume": 50.52603564886124,
"volume_molar": 7.606872468055508,
"formula_full": "Ti3 N1",
"formula_reduced": "Ti3N",
"formula_anonymous": "AB3",
"energy": -30.95904654,
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"updated_at": "2021-11-28T01:38:05.090000Z",
"spacegroup": 221
},
{
"id": "mp-1176500",
"created_at": "2022-09-04T14:47:24.805005Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.964993 0.000000 0.000000\n0.000000 9.895617 0.000000\n0.000000 0.014462 14.579888\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.214709 0.145948 Mn\n0.000000 0.214824 0.812688 Mn\n0.500000 0.283288 0.979427 Mn\n0.500000 0.283202 0.646293 Mn\n0.000000 0.224060 0.486962 Fe\n0.500000 0.277980 0.319537 Fe\n0.000000 0.723506 0.346338 Fe\n0.000000 0.726735 0.010837 Fe\n0.000000 0.721566 0.683313 Co\n0.500000 0.773949 0.844806 Co\n0.500000 0.778183 0.515950 Co\n0.500000 0.781009 0.184581 Co\n0.500000 0.097538 0.805530 P\n0.500000 0.096440 0.138218 P\n0.500000 0.098369 0.472408 P\n0.000000 0.400489 0.305059 P\n0.000000 0.403141 0.638904 P\n0.000000 0.399545 0.971987 P\n0.500000 0.599830 0.363622 P\n0.500000 0.601816 0.030274 P\n0.500000 0.597824 0.692246 P\n0.000000 0.903420 0.193496 P\n0.000000 0.901973 0.860230 P\n0.000000 0.900800 0.529182 P\n0.000000 0.053389 0.219272 O\n0.000000 0.053804 0.884328 O\n0.000000 0.051253 0.552484 O\n0.500000 0.119839 0.577375 O\n0.500000 0.118527 0.909836 O\n0.500000 0.117865 0.242209 O\n0.298307 0.169056 0.090012 O\n0.701693 0.169056 0.090012 O\n0.298873 0.168276 0.756446 O\n0.701127 0.168276 0.756446 O\n0.298579 0.172387 0.424741 O\n0.701421 0.172387 0.424741 O\n0.795411 0.329023 0.258895 O\n0.204589 0.329023 0.258895 O\n0.800967 0.327856 0.589505 O\n0.199033 0.327856 0.589505 O\n0.798489 0.327965 0.923411 O\n0.201511 0.327965 0.923411 O\n0.000000 0.379856 0.409481 O\n0.000000 0.378490 0.076665 O\n0.000000 0.380013 0.743038 O\n0.500000 0.449110 0.386627 O\n0.500000 0.449051 0.048778 O\n0.500000 0.446768 0.718539 O\n0.000000 0.552966 0.284129 O\n0.000000 0.553206 0.615643 O\n0.000000 0.551713 0.951953 O\n0.500000 0.620086 0.259312 O\n0.500000 0.613768 0.588497 O\n0.500000 0.627294 0.925065 O\n0.297282 0.673371 0.077733 O\n0.702718 0.673371 0.077733 O\n0.298477 0.674812 0.411618 O\n0.701523 0.674812 0.411618 O\n0.297025 0.672782 0.740784 O\n0.702975 0.672782 0.740784 O\n0.797048 0.825553 0.577058 O\n0.202952 0.825553 0.577058 O\n0.798492 0.827949 0.242364 O\n0.201508 0.827949 0.242364 O\n0.800196 0.828503 0.909753 O\n0.199804 0.828503 0.909753 O\n0.000000 0.883471 0.090257 O\n0.000000 0.880445 0.425372 O\n0.000000 0.884320 0.755843 O\n0.500000 0.943526 0.785986 O\n0.500000 0.944590 0.114160 O\n0.500000 0.947422 0.450700 O\n",
"nsites": 72,
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"elements": [
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"density": 3.5088151255123856,
"density_atomic": 0.08366147019659853,
"volume": 860.6112208021817,
"volume_molar": 7.198224876814137,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.21013928,
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"updated_at": "2021-11-28T01:38:09.867000Z",
"spacegroup": 6
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{
"id": "mp-4584",
"created_at": "2022-09-04T14:47:24.812256Z",
"structure_string": "Tl6 B2 O6\n1.0\n4.712698 -8.162633 0.000000\n4.712698 8.162633 0.000000\n0.000000 0.000000 3.887352\nTl B O\n6 2 6\ndirect\n0.696835 0.645656 0.750000 Tl\n0.051179 0.696835 0.250000 Tl\n0.645656 0.948821 0.250000 Tl\n0.354344 0.051179 0.750000 Tl\n0.948821 0.303165 0.750000 Tl\n0.303165 0.354344 0.250000 Tl\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.434767 0.836743 0.750000 O\n0.598024 0.434767 0.250000 O\n0.836743 0.401976 0.250000 O\n0.163257 0.598024 0.750000 O\n0.565233 0.163257 0.250000 O\n0.401976 0.565233 0.750000 O\n",
"nsites": 14,
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"elements": [
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"density": 7.461706950624701,
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"volume": 299.07750172739196,
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"formula_full": "Tl6 B2 O6",
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{
"id": "mp-9842",
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"structure_string": "Rb2 Sm2 C4 O12\n1.0\n4.841326 4.448004 0.000000\n-4.841326 4.448004 0.000000\n0.000000 2.676923 6.817979\nRb Sm C O\n2 2 4 12\ndirect\n0.885830 0.114170 0.250000 Rb\n0.114170 0.885830 0.750000 Rb\n0.404111 0.595889 0.250000 Sm\n0.595889 0.404111 0.750000 Sm\n0.603842 0.851160 0.751958 C\n0.148840 0.396158 0.748042 C\n0.396158 0.148840 0.248042 C\n0.851160 0.603842 0.251958 C\n0.048643 0.601372 0.237476 O\n0.398628 0.951357 0.262524 O\n0.951357 0.398628 0.762524 O\n0.601372 0.048643 0.737476 O\n0.784496 0.734620 0.123685 O\n0.265380 0.215504 0.376315 O\n0.215504 0.265380 0.876315 O\n0.734620 0.784496 0.623685 O\n0.702608 0.468698 0.397020 O\n0.531302 0.297392 0.102980 O\n0.297392 0.531302 0.602980 O\n0.468698 0.702608 0.897020 O\n",
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{
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{
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{
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]
}