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{
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{
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{
"id": "mp-1178161",
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"formula_full": "Ho2 Cu2 O4",
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{
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{
"id": "mp-1329814",
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"structure_string": "Mg12 Ag8 Ge12 O48\n1.0\n-6.143411 6.143411 6.143411\n6.143411 -6.143411 6.143411\n6.143411 6.143411 -6.143411\nMg Ag Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.407637 0.809437 0.772076 O\n0.864439 0.401800 0.092363 O\n0.098200 0.962639 0.690563 O\n0.537361 0.635561 0.727924 O\n0.690563 0.092363 0.727924 O\n0.635561 0.727924 0.537361 O\n0.635561 0.407637 0.098200 O\n0.727924 0.537361 0.635561 O\n0.809437 0.537361 0.401800 O\n0.962639 0.772076 0.864439 O\n0.772076 0.864439 0.962639 O\n0.727924 0.690563 0.092363 O\n0.407637 0.098200 0.635561 O\n0.401800 0.809437 0.537361 O\n0.092363 0.727924 0.690563 O\n0.098200 0.635561 0.407637 O\n0.537361 0.401800 0.809437 O\n0.092363 0.864439 0.401800 O\n0.962639 0.690563 0.098200 O\n0.190563 0.462639 0.598200 O\n0.690563 0.098200 0.962639 O\n0.772076 0.407637 0.809437 O\n0.401800 0.092363 0.864439 O\n0.864439 0.962639 0.772076 O\n0.592363 0.190563 0.227924 O\n0.135561 0.598200 0.907637 O\n0.901800 0.037361 0.309437 O\n0.462639 0.364439 0.272076 O\n0.309437 0.907637 0.272076 O\n0.364439 0.272076 0.462639 O\n0.364439 0.592363 0.901800 O\n0.272076 0.462639 0.364439 O\n0.135561 0.037361 0.227924 O\n0.598200 0.907637 0.135561 O\n0.227924 0.592363 0.190563 O\n0.190563 0.227924 0.592363 O\n0.309437 0.901800 0.037361 O\n0.037361 0.309437 0.901800 O\n0.907637 0.135561 0.598200 O\n0.462639 0.598200 0.190563 O\n0.901800 0.364439 0.592363 O\n0.907637 0.272076 0.309437 O\n0.598200 0.190563 0.462639 O\n0.592363 0.901800 0.364439 O\n0.272076 0.309437 0.907637 O\n0.227924 0.135561 0.037361 O\n0.037361 0.227924 0.135561 O\n0.809437 0.772076 0.407637 O\n",
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{
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{
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{
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{
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"structure_string": "Li6 Mn12 B12 O36\n1.0\n9.091931 0.000000 0.000000\n-4.483795 7.983224 0.000000\n0.000455 -0.324558 10.363207\nLi Mn B O\n6 12 12 36\ndirect\n0.098973 0.045657 0.670458 Li\n0.769345 0.367919 0.675415 Li\n0.762886 0.396363 0.163064 Li\n0.433048 0.703376 0.669208 Li\n0.419531 0.716476 0.169981 Li\n0.902465 0.976064 0.348411 Li\n0.423865 0.053299 0.137353 Mn\n0.448362 0.373886 0.619551 Mn\n0.772671 0.044338 0.627042 Mn\n0.895324 0.307816 0.391411 Mn\n0.250808 0.316321 0.872732 Mn\n0.900568 0.611695 0.884973 Mn\n0.088149 0.346289 0.123110 Mn\n0.785801 0.737139 0.131378 Mn\n0.099384 0.718289 0.630875 Mn\n0.551399 0.607563 0.378791 Mn\n0.235977 0.934587 0.383334 Mn\n0.554686 0.948126 0.882989 Mn\n0.449857 0.046165 0.621598 B\n0.762494 0.055850 0.132015 B\n0.449925 0.399603 0.128615 B\n0.887017 0.259421 0.873937 B\n0.776664 0.714457 0.620661 B\n0.112258 0.393699 0.636289 B\n0.215250 0.269083 0.369690 B\n0.889519 0.635285 0.367857 B\n0.105270 0.700796 0.142855 B\n0.224078 0.952814 0.876251 B\n0.564924 0.609584 0.877525 B\n0.567336 0.958156 0.365974 B\n0.185746 0.070886 0.843942 O\n0.142927 0.101211 0.380751 O\n0.362317 0.985308 0.957305 O\n0.480337 0.047489 0.329188 O\n0.372382 0.377931 0.425190 O\n0.544144 0.215083 0.621790 O\n0.730160 0.050028 0.415051 O\n0.522889 0.302516 0.136633 O\n0.803112 0.094860 0.832998 O\n0.489782 0.441975 0.828240 O\n0.842529 0.231116 0.152079 O\n0.830815 0.368480 0.853824 O\n0.945674 0.302507 0.591213 O\n0.811083 0.468633 0.346077 O\n0.713695 0.665415 0.951412 O\n0.047910 0.320284 0.936546 O\n0.187787 0.300841 0.686201 O\n0.835444 0.612308 0.671174 O\n0.126849 0.339678 0.307553 O\n0.815016 0.731548 0.323552 O\n0.938155 0.637518 0.095927 O\n0.296104 0.344279 0.062766 O\n0.201273 0.561713 0.631558 O\n0.041423 0.722062 0.434563 O\n0.181444 0.607290 0.135424 O\n0.137422 0.789543 0.825929 O\n0.187302 0.868123 0.195816 O\n0.522217 0.562441 0.185000 O\n0.494808 0.704512 0.850699 O\n0.607387 0.631109 0.569539 O\n0.281384 0.964493 0.571646 O\n0.486695 0.788854 0.351879 O\n0.510362 0.945213 0.669549 O\n0.593974 0.968343 0.094429 O\n0.871803 0.883546 0.617436 O\n0.852064 0.974639 0.153641 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1052393886435263,
"density_atomic": 0.08774357316039073,
"volume": 752.1918429211379,
"volume_molar": 6.8633411463559115,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.45445312,
"energy_per_atom": -8.17355232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.70645312,
"band_gap": 0.1896999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0003743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.100000Z",
"spacegroup": 1
},
{
"id": "mp-1222381",
"created_at": "2022-09-04T14:48:16.777555Z",
"structure_string": "Mn4 In4 Se5 S5\n1.0\n-1.984745 -3.444043 -0.005595\n-2.043285 3.452645 -16.291198\n5.988612 -3.464136 0.015658\nMn In Se S\n4 4 5 5\ndirect\n0.795391 0.587391 0.444978 Mn\n0.295675 0.589079 0.972308 Mn\n0.203059 0.407212 0.543838 Mn\n0.702320 0.405788 0.031257 Mn\n0.594398 0.185795 0.259693 In\n0.091875 0.183168 0.759647 In\n0.410211 0.821967 0.743046 In\n0.907573 0.815882 0.241500 In\n0.333785 0.665769 0.666037 Se\n0.447724 0.897803 0.119480 Se\n0.948804 0.900462 0.611864 Se\n0.552989 0.103927 0.887424 Se\n0.054702 0.105326 0.385815 Se\n0.249008 0.500673 0.247375 S\n0.748109 0.496256 0.752998 S\n0.164720 0.331968 0.834363 S\n0.665896 0.334584 0.332780 S\n0.833761 0.666948 0.165598 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"In",
"Se",
"S"
],
"chemical_system": "In-Mn-S-Se",
"density": 4.57573442249446,
"density_atomic": 0.04018986603215252,
"volume": 447.87409805247216,
"volume_molar": 14.984227006833494,
"formula_full": "Mn4 In4 Se5 S5",
"formula_reduced": "Mn4In4(SeS)5",
"formula_anonymous": "A4B4C5D5",
"energy": -99.35180485,
"energy_per_atom": -5.519544713888888,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -94.47680485,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.519000Z",
"spacegroup": 8
},
{
"id": "mp-1214711",
"created_at": "2022-09-04T14:48:16.781108Z",
"structure_string": "Ba2 Eu1 Co1 Cu2 O7\n1.0\n3.901791 0.000000 0.000000\n0.000000 3.927605 0.000000\n0.000000 0.000000 11.985016\nBa Eu Co Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.185242 Ba\n0.500000 0.500000 0.814758 Ba\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.357673 Cu\n0.000000 0.000000 0.642327 Cu\n0.500000 0.000000 0.371758 O\n0.500000 0.000000 0.628242 O\n0.000000 0.000000 0.150193 O\n0.000000 0.000000 0.849807 O\n0.000000 0.500000 0.372055 O\n0.000000 0.500000 0.627945 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 13,
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"elements": [
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"Eu",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Eu-O",
"density": 6.551494389849945,
"density_atomic": 0.07078038609136608,
"volume": 183.6667008741531,
"volume_molar": 8.508205581453575,
"formula_full": "Ba2 Eu1 Co1 Cu2 O7",
"formula_reduced": "Ba2EuCoCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -91.12012685,
"energy_per_atom": -7.009240526923078,
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"updated_at": "2021-11-28T01:38:52.262000Z",
"spacegroup": 47
}
]
}