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{
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"results": [
{
"id": "mp-766386",
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"structure_string": "Mn6 Fe2 P8 O32\n1.0\n6.012167 9.842411 0.000000\n-6.012167 9.842411 0.000000\n0.000000 0.000256 4.928901\nMn Fe P O\n6 2 8 32\ndirect\n0.517066 0.016470 0.930766 Mn\n0.016470 0.517066 0.930766 Mn\n0.265453 0.767941 0.568800 Mn\n0.767941 0.265453 0.568800 Mn\n0.732306 0.732306 0.428894 Mn\n0.981686 0.981686 0.073794 Mn\n0.236946 0.236946 0.457827 Fe\n0.487534 0.487534 0.040280 Fe\n0.825089 0.825089 0.915585 P\n0.326479 0.326479 0.911865 P\n0.576979 0.576979 0.585960 P\n0.074633 0.074633 0.586991 P\n0.926472 0.422949 0.416845 P\n0.422949 0.926472 0.416845 P\n0.672339 0.177051 0.082949 P\n0.177051 0.672339 0.082949 P\n0.901757 0.901757 0.855700 O\n0.402079 0.402079 0.843315 O\n0.387771 0.189907 0.764070 O\n0.889749 0.689261 0.772599 O\n0.689261 0.889749 0.772599 O\n0.189907 0.387771 0.764070 O\n0.683382 0.185086 0.772102 O\n0.185086 0.683382 0.772102 O\n0.434039 0.934543 0.727740 O\n0.934543 0.434039 0.727740 O\n0.639120 0.441248 0.735166 O\n0.441248 0.639120 0.735166 O\n0.138441 0.937974 0.728472 O\n0.937974 0.138441 0.728472 O\n0.150629 0.150629 0.648146 O\n0.653225 0.653225 0.653037 O\n0.847307 0.348390 0.357526 O\n0.348390 0.847307 0.357526 O\n0.559287 0.862435 0.274564 O\n0.062760 0.356622 0.277668 O\n0.356622 0.062760 0.277668 O\n0.862435 0.559287 0.274564 O\n0.064215 0.064215 0.276840 O\n0.566173 0.566173 0.280524 O\n0.815024 0.815024 0.225493 O\n0.315082 0.315082 0.217211 O\n0.313795 0.606831 0.221537 O\n0.808357 0.112306 0.225946 O\n0.606831 0.313795 0.221537 O\n0.112306 0.808357 0.225946 O\n0.595263 0.100443 0.142504 O\n0.100443 0.595263 0.142504 O\n",
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"elements": [
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],
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"volume": 583.3277306078058,
"volume_molar": 7.318503547774098,
"formula_full": "Mn6 Fe2 P8 O32",
"formula_reduced": "Mn3Fe(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -389.05833422,
"energy_per_atom": -8.105381962916667,
"energy_above_hull": null,
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"energy_uncorrected": -352.55433422,
"band_gap": 0.6661000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.364000Z",
"spacegroup": 8
},
{
"id": "mp-756610",
"created_at": "2022-09-04T14:48:31.076048Z",
"structure_string": "Li3 Mg1 Ni4 O8\n1.0\n5.081092 -2.935313 0.000000\n5.081092 2.935313 0.000000\n3.385381 0.000000 4.792991\nLi Mg Ni O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.750004 0.265232 0.750004 O\n0.249996 0.734768 0.249996 O\n0.734768 0.249996 0.249996 O\n0.257095 0.257095 0.257095 O\n0.742905 0.742905 0.742905 O\n0.265232 0.750004 0.750004 O\n0.249996 0.249996 0.734768 O\n0.750004 0.750004 0.265232 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.737522767194826,
"density_atomic": 0.11191077338233131,
"volume": 142.9710430588992,
"volume_molar": 5.38119841190445,
"formula_full": "Li3 Mg1 Ni4 O8",
"formula_reduced": "Li3Mg(NiO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -96.39421582,
"energy_per_atom": -6.02463848875,
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"updated_at": "2021-11-28T01:39:47.516000Z",
"spacegroup": 166
},
{
"id": "mp-1221684",
"created_at": "2022-09-04T14:48:31.101571Z",
"structure_string": "Mn1 Cr4 Co1 S8\n1.0\n0.000000 5.001407 5.001407\n5.001407 0.000000 5.001407\n5.001407 5.001407 0.000000\nMn Cr Co S\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.628725 0.123758 0.123758 Cr\n0.123758 0.628725 0.123758 Cr\n0.123758 0.123758 0.628725 Cr\n0.123758 0.123758 0.123758 Cr\n0.750000 0.750000 0.750000 Co\n0.354584 0.881805 0.881805 S\n0.881805 0.354584 0.881805 S\n0.881805 0.881805 0.354584 S\n0.881805 0.881805 0.881805 S\n0.906308 0.364564 0.364564 S\n0.364564 0.906308 0.364564 S\n0.364564 0.364564 0.906308 S\n0.364564 0.364564 0.364564 S\n",
"nsites": 14,
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"elements": [
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"S"
],
"chemical_system": "Co-Cr-Mn-S",
"density": 3.8384200753989903,
"density_atomic": 0.055952751394009376,
"volume": 250.21110939504078,
"volume_molar": 10.762903717804958,
"formula_full": "Mn1 Cr4 Co1 S8",
"formula_reduced": "MnCr4CoS8",
"formula_anonymous": "ABC4D8",
"energy": -101.20454938,
"energy_per_atom": -7.228896384285714,
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"updated_at": "2021-11-28T01:39:54.502000Z",
"spacegroup": 216
},
{
"id": "mp-1175004",
"created_at": "2022-09-04T14:48:31.135110Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.913098 0.000000 0.000000\n0.000000 8.282899 0.000000\n0.000000 4.049509 8.928713\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.145406 0.669626 Li\n0.000000 0.519459 0.992843 Li\n0.000000 0.836048 0.337157 Li\n0.500000 0.672500 0.148846 Li\n0.500000 0.993280 0.506828 Li\n0.500000 0.332544 0.842100 Li\n0.500000 0.827964 0.835785 Li\n0.000000 0.991632 0.996970 Mn\n0.500000 0.498490 0.503749 Mn\n0.000000 0.327312 0.332447 Co\n0.000000 0.684106 0.675128 Co\n0.500000 0.174569 0.161901 Co\n0.000000 0.768348 0.001026 O\n0.000000 0.097961 0.325634 O\n0.000000 0.430090 0.646350 O\n0.500000 0.267886 0.495114 O\n0.500000 0.583411 0.820169 O\n0.500000 0.929761 0.148906 O\n0.000000 0.565451 0.355045 O\n0.000000 0.906467 0.660036 O\n0.000000 0.232235 0.007716 O\n0.500000 0.074359 0.853607 O\n0.500000 0.411869 0.177954 O\n0.500000 0.728852 0.505061 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.06390803478044,
"density_atomic": 0.11139992989364533,
"volume": 215.4399919543311,
"volume_molar": 5.405874820342706,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.08409259,
"energy_per_atom": -6.545170524583334,
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"updated_at": "2021-11-28T01:39:59.269000Z",
"spacegroup": 6
},
{
"id": "mp-1225189",
"created_at": "2022-09-04T14:48:31.146886Z",
"structure_string": "Fe1 Mo1 O1\n1.0\n1.452641 -2.516049 0.000000\n1.452641 2.516049 0.000000\n0.000000 0.000000 5.095117\nFe Mo O\n1 1 1\ndirect\n0.000000 0.000000 0.790765 Fe\n0.666667 0.333333 0.215252 Mo\n0.333333 0.666667 0.493984 O\n",
"nsites": 3,
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"elements": [
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"O"
],
"chemical_system": "Fe-Mo-O",
"density": 7.480646410363656,
"density_atomic": 0.08054891695753622,
"volume": 37.2444486321466,
"volume_molar": 7.476377073045877,
"formula_full": "Fe1 Mo1 O1",
"formula_reduced": "FeMoO",
"formula_anonymous": "ABC",
"energy": -23.70245142,
"energy_per_atom": -7.90081714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:56.207000Z",
"spacegroup": 156
},
{
"id": "mp-777041",
"created_at": "2022-09-04T14:48:31.077344Z",
"structure_string": "Li8 Mn6 Co6 Sn4 O32\n1.0\n2.906946 5.102386 0.032152\n-8.785190 5.140057 0.040311\n-0.008878 0.063584 9.689407\nLi Mn Co Sn O\n8 6 6 4 32\ndirect\n0.506505 0.170892 0.899135 Li\n0.007754 0.670636 0.897753 Li\n0.001785 0.998930 0.994128 Li\n0.502037 0.496548 0.994885 Li\n0.000415 0.996520 0.492544 Li\n0.499145 0.495794 0.493019 Li\n0.499143 0.833443 0.394268 Li\n0.999789 0.332120 0.392215 Li\n0.246310 0.582507 0.215680 Mn\n0.744646 0.915628 0.715250 Mn\n0.246019 0.414827 0.716715 Mn\n0.743149 0.087679 0.213957 Mn\n0.503226 0.668281 0.714707 Mn\n0.001331 0.168309 0.714087 Mn\n0.496110 0.328623 0.214939 Co\n0.000067 0.832101 0.214562 Co\n0.253874 0.087518 0.214402 Co\n0.752963 0.582643 0.214009 Co\n0.254451 0.914790 0.714170 Co\n0.755281 0.414079 0.715359 Co\n0.491788 0.164724 0.489186 Sn\n0.998191 0.662386 0.492218 Sn\n0.496463 0.836994 0.991975 Sn\n0.000408 0.335292 0.993236 Sn\n0.500106 0.338571 0.605717 O\n0.000681 0.838780 0.604977 O\n0.274069 0.241022 0.330241 O\n0.778558 0.741546 0.337881 O\n0.499717 0.167881 0.112250 O\n0.014334 0.662981 0.107537 O\n0.997241 0.008154 0.307091 O\n0.491327 0.494441 0.307154 O\n0.996416 0.999136 0.806377 O\n0.497867 0.498951 0.807458 O\n0.233345 0.075749 0.598077 O\n0.735288 0.574443 0.598558 O\n0.720800 0.242155 0.331999 O\n0.233998 0.732767 0.338817 O\n0.497551 0.017593 0.328566 O\n0.010338 0.514383 0.335061 O\n0.237304 0.924392 0.104952 O\n0.736558 0.419585 0.104274 O\n0.746320 0.068847 0.593257 O\n0.249200 0.568180 0.598246 O\n0.495056 0.986645 0.827534 O\n0.995848 0.485265 0.829701 O\n0.276554 0.763935 0.836371 O\n0.777750 0.262233 0.837651 O\n0.504660 0.833480 0.612236 O\n0.005128 0.333556 0.612719 O\n0.752221 0.928343 0.101794 O\n0.261616 0.422102 0.104154 O\n0.743431 0.772996 0.845356 O\n0.244224 0.271718 0.845598 O\n0.492821 0.660442 0.100218 O\n0.999122 0.158764 0.101455 O\n",
"nsites": 56,
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"elements": [
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"Sn",
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],
"chemical_system": "Co-Li-Mn-O-Sn",
"density": 4.94813739639707,
"density_atomic": 0.09670446523002438,
"volume": 579.083911655957,
"volume_molar": 6.227365764006389,
"formula_full": "Li8 Mn6 Co6 Sn4 O32",
"formula_reduced": "Li4Mn3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -393.88655215,
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"updated_at": "2021-11-28T01:39:58.058000Z",
"spacegroup": 1
},
{
"id": "mp-1045720",
"created_at": "2022-09-04T14:48:31.101108Z",
"structure_string": "Zn2 Cr4 O12\n1.0\n5.007226 0.000000 0.000000\n0.000000 5.366690 0.000000\n0.000000 0.000000 7.193667\nZn Cr O\n2 4 12\ndirect\n0.531733 0.289935 0.500000 Zn\n0.031733 0.710065 0.000000 Zn\n0.528408 0.761975 0.738204 Cr\n0.028408 0.238025 0.761796 Cr\n0.028408 0.238025 0.238204 Cr\n0.528408 0.761975 0.261796 Cr\n0.700447 0.041789 0.313437 O\n0.200447 0.958211 0.186563 O\n0.748476 0.512082 0.684180 O\n0.248476 0.487918 0.815820 O\n0.248476 0.487918 0.184180 O\n0.748476 0.512082 0.315820 O\n0.200447 0.958211 0.813437 O\n0.700447 0.041789 0.686563 O\n0.145826 0.238983 0.500000 O\n0.645826 0.761017 0.000000 O\n0.378695 0.745626 0.500000 O\n0.878695 0.254374 0.000000 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.559550718949726,
"density_atomic": 0.09311474789985702,
"volume": 193.3098720232656,
"volume_molar": 6.46744033123162,
"formula_full": "Zn2 Cr4 O12",
"formula_reduced": "ZnCr2O6",
"formula_anonymous": "AB2C6",
"energy": -128.77352936,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:50.839000Z",
"spacegroup": 31
},
{
"id": "mp-1079351",
"created_at": "2022-09-04T14:48:31.238892Z",
"structure_string": "Sr2 Cu1 Mo1 O6\n1.0\n-2.733533 2.733533 4.284866\n2.733533 -2.733533 4.284866\n2.733533 2.733533 -4.284866\nSr Cu Mo O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Mo\n0.708836 0.796294 0.505129 O\n0.291164 0.203706 0.494871 O\n0.796294 0.291164 0.087458 O\n0.203706 0.708836 0.912542 O\n0.227002 0.227002 0.000000 O\n0.772998 0.772998 0.000000 O\n",
"nsites": 10,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-Mo-O-Sr",
"density": 5.584710653568779,
"density_atomic": 0.07808257399959986,
"volume": 128.06954852757858,
"volume_molar": 7.71252848302729,
"formula_full": "Sr2 Cu1 Mo1 O6",
"formula_reduced": "Sr2CuMoO6",
"formula_anonymous": "ABC2D6",
"energy": -71.63793362,
"energy_per_atom": -7.163793362,
"energy_above_hull": null,
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"spacegroup": 87
},
{
"id": "mp-1174541",
"created_at": "2022-09-04T14:48:31.240330Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.020648 0.000000 0.000000\n-0.137793 5.057058 0.000000\n-0.671471 -0.021730 16.719635\nLi Mn Co O\n8 2 4 14\ndirect\n0.714651 0.929131 0.427906 Li\n0.139564 0.787418 0.284847 Li\n0.564674 0.645662 0.142815 Li\n0.000000 0.500000 0.000000 Li\n0.435326 0.354338 0.857185 Li\n0.860436 0.212582 0.715153 Li\n0.285349 0.070869 0.572094 Li\n0.500000 0.000000 0.000000 Li\n0.793761 0.572380 0.573042 Mn\n0.206239 0.427620 0.426958 Mn\n0.636592 0.279285 0.282468 Co\n0.067377 0.141579 0.135958 Co\n0.932623 0.858421 0.864042 Co\n0.363408 0.720715 0.717532 Co\n0.219896 0.732431 0.499467 O\n0.641301 0.587019 0.353570 O\n0.113537 0.429457 0.211654 O\n0.514014 0.310664 0.076731 O\n0.958252 0.147145 0.920121 O\n0.359897 0.014785 0.787299 O\n0.829530 0.875278 0.644534 O\n0.170470 0.124722 0.355466 O\n0.640103 0.985215 0.212701 O\n0.041748 0.852855 0.079879 O\n0.485986 0.689336 0.923269 O\n0.886463 0.570543 0.788346 O\n0.358699 0.412981 0.646430 O\n0.780104 0.267569 0.500533 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
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"density": 4.064372736453647,
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"volume": 255.4023248823957,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.72092903,
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},
{
"id": "mp-752430",
"created_at": "2022-09-04T14:48:31.254069Z",
"structure_string": "Li16 Mn4 Si8 O28\n1.0\n0.000005 5.490430 -0.000017\n-13.486990 -0.000011 0.209915\n-0.637740 -0.000026 8.137220\nLi Mn Si O\n16 4 8 28\ndirect\n0.158614 0.421856 0.875556 Li\n0.658628 0.921877 0.875560 Li\n0.841390 0.421855 0.375557 Li\n0.341377 0.921874 0.375561 Li\n0.177359 0.293343 0.594278 Li\n0.677363 0.793357 0.594273 Li\n0.822649 0.293342 0.094284 Li\n0.322640 0.793360 0.094275 Li\n0.354719 0.223635 0.946912 Li\n0.854780 0.723653 0.946905 Li\n0.645274 0.223636 0.446905 Li\n0.145220 0.723653 0.446904 Li\n0.690187 0.495212 0.021175 Li\n0.190184 0.995223 0.021176 Li\n0.309819 0.495214 0.521178 Li\n0.809813 0.995222 0.521186 Li\n0.338637 0.649275 0.799225 Mn\n0.661363 0.649273 0.299223 Mn\n0.838511 0.149317 0.799251 Mn\n0.161479 0.149294 0.299273 Mn\n0.670000 0.365305 0.736711 Si\n0.170021 0.865313 0.736719 Si\n0.329999 0.365305 0.236709 Si\n0.829981 0.865314 0.236720 Si\n0.334467 0.073808 0.671380 Si\n0.834474 0.573819 0.671332 Si\n0.665532 0.073807 0.171376 Si\n0.165534 0.573821 0.171348 Si\n0.685636 0.473765 0.604860 O\n0.185635 0.973770 0.604859 O\n0.314361 0.473767 0.104860 O\n0.814365 0.973769 0.104860 O\n0.815656 0.388454 0.902275 O\n0.315659 0.888457 0.902277 O\n0.184346 0.388454 0.402274 O\n0.684342 0.888457 0.402278 O\n0.385277 0.337093 0.770143 O\n0.885272 0.837101 0.770144 O\n0.614723 0.337093 0.270144 O\n0.114730 0.837100 0.270144 O\n0.811409 0.279184 0.640085 O\n0.311406 0.779182 0.640092 O\n0.188589 0.279182 0.140088 O\n0.688592 0.779182 0.140091 O\n0.313287 0.165012 0.524578 O\n0.813220 0.664989 0.524539 O\n0.686713 0.165010 0.024575 O\n0.186781 0.664989 0.024542 O\n0.196531 0.106812 0.837201 O\n0.696619 0.606850 0.837174 O\n0.803467 0.106812 0.337200 O\n0.303364 0.606861 0.337201 O\n0.620081 0.042666 0.705330 O\n0.120111 0.542657 0.705313 O\n0.379918 0.042666 0.205330 O\n0.879891 0.542658 0.205312 O\n",
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"elements": [
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],
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"density_atomic": 0.09305091747138124,
"volume": 601.8210407997683,
"volume_molar": 6.471876821474835,
"formula_full": "Li16 Mn4 Si8 O28",
"formula_reduced": "Li4MnSi2O7",
"formula_anonymous": "AB2C4D7",
"energy": -403.79376146,
"energy_per_atom": -7.210602883214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -377.88576146,
"band_gap": 3.653,
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"total_magnetization": 3.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.638000Z",
"spacegroup": 9
},
{
"id": "mp-1517639",
"created_at": "2022-09-04T14:48:31.385635Z",
"structure_string": "K1 Eu1 Sb1 W1 O6\n1.0\n0.000000 -4.213053 -4.213053\n4.213053 0.000000 -4.213053\n4.213053 -4.213053 0.000000\nK Eu Sb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 W\n0.731898 0.268102 0.268102 O\n0.268102 0.731898 0.731898 O\n0.731898 0.268102 0.731898 O\n0.268102 0.731898 0.268102 O\n0.731898 0.731898 0.268102 O\n0.268102 0.268102 0.731898 O\n",
"nsites": 10,
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"elements": [
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"Sb",
"W",
"O"
],
"chemical_system": "Eu-K-O-Sb-W",
"density": 6.580107642018153,
"density_atomic": 0.06686198051235732,
"volume": 149.56182756434825,
"volume_molar": 9.00682377915353,
"formula_full": "K1 Eu1 Sb1 W1 O6",
"formula_reduced": "KEuSbWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.56095891,
"energy_per_atom": -8.056095891,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:56.229000Z",
"spacegroup": 216
},
{
"id": "mp-757129",
"created_at": "2022-09-04T14:48:31.154138Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n0.000000 5.446146 8.260205\n2.701006 0.000000 8.260205\n2.701006 5.446146 0.000000\nLi Fe C O\n4 2 4 12\ndirect\n0.792753 0.565553 0.122877 Li\n0.127123 0.731183 0.457247 Li\n0.684447 0.457247 0.731183 Li\n0.518817 0.122877 0.565553 Li\n0.328193 0.171807 0.171807 Fe\n0.078193 0.921807 0.921807 Fe\n0.311933 0.981934 0.620883 C\n0.629117 0.164750 0.938067 C\n0.268066 0.938067 0.164750 C\n0.085250 0.620883 0.981934 C\n0.459831 0.728425 0.536918 O\n0.055356 0.190095 0.864935 O\n0.427017 0.014702 0.454375 O\n0.795625 0.146095 0.822983 O\n0.385065 0.360386 0.194644 O\n0.713082 0.975175 0.790169 O\n0.521575 0.790169 0.975175 O\n0.059905 0.194644 0.360386 O\n0.235298 0.822983 0.146095 O\n0.103905 0.454375 0.014702 O\n0.889614 0.864935 0.190095 O\n0.274825 0.536918 0.728425 O\n",
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"C",
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],
"chemical_system": "C-Fe-Li-O",
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"density_atomic": 0.0905288556989501,
"volume": 243.01643746785086,
"volume_molar": 6.652178151932436,
"formula_full": "Li4 Fe2 C4 O12",
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"updated_at": "2021-11-28T01:39:58.041000Z",
"spacegroup": 43
}
]
}