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{
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"results": [
{
"id": "mp-1211928",
"created_at": "2022-09-04T14:45:24.759608Z",
"structure_string": "K2 Sn8 S6 Cl2 O24\n1.0\n5.099249 -8.832158 0.000000\n5.099249 8.832158 0.000000\n0.000000 0.000000 8.353336\nK Sn S Cl O\n2 8 6 2 24\ndirect\n0.333333 0.666667 0.973116 K\n0.666667 0.333333 0.473116 K\n0.333333 0.666667 0.456218 Sn\n0.666667 0.333333 0.956218 Sn\n0.197970 0.216280 0.246583 Sn\n0.783720 0.981691 0.246583 Sn\n0.802030 0.783720 0.746583 Sn\n0.018309 0.802030 0.246583 Sn\n0.216280 0.018309 0.746583 Sn\n0.981691 0.197970 0.746583 Sn\n0.045567 0.409290 0.254483 S\n0.590710 0.636277 0.254483 S\n0.954433 0.590710 0.754483 S\n0.363723 0.954433 0.254483 S\n0.409290 0.363723 0.754483 S\n0.636277 0.045567 0.754483 S\n0.000000 0.000000 0.995641 Cl\n0.000000 0.000000 0.495641 Cl\n0.474015 0.116290 0.251161 O\n0.883710 0.357725 0.251161 O\n0.525985 0.883710 0.751161 O\n0.642275 0.525985 0.251161 O\n0.116290 0.642275 0.751161 O\n0.357725 0.474015 0.751161 O\n0.137616 0.580677 0.269506 O\n0.419323 0.556939 0.269506 O\n0.862384 0.419323 0.769506 O\n0.443061 0.862384 0.269506 O\n0.580677 0.443061 0.769506 O\n0.556939 0.137616 0.769506 O\n0.089656 0.346217 0.396792 O\n0.653783 0.743439 0.396792 O\n0.910344 0.653783 0.896792 O\n0.256561 0.910344 0.396792 O\n0.346217 0.256561 0.896792 O\n0.743439 0.089656 0.896792 O\n0.095946 0.362018 0.106483 O\n0.637982 0.733929 0.106483 O\n0.904054 0.637982 0.606483 O\n0.266071 0.904054 0.106483 O\n0.362018 0.266071 0.606483 O\n0.733929 0.095946 0.606483 O\n",
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"elements": [
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"volume_molar": 10.788587972508326,
"formula_full": "K2 Sn8 S6 Cl2 O24",
"formula_reduced": "KSn4S3ClO12",
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"energy": -250.71540227,
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"updated_at": "2021-11-28T01:36:57.204000Z",
"spacegroup": 173
},
{
"id": "mp-8702",
"created_at": "2022-09-04T14:45:23.544184Z",
"structure_string": "Li6 Ga6 Ge6 O24\n1.0\n5.158757 -7.080831 0.000000\n5.158757 7.080831 0.000000\n-4.560283 0.000000 7.480292\nLi Ga Ge O\n6 6 6 24\ndirect\n0.936235 0.535351 0.766753 Li\n0.766753 0.936235 0.535351 Li\n0.535351 0.766753 0.936235 Li\n0.063765 0.464649 0.233247 Li\n0.233247 0.063765 0.464649 Li\n0.464649 0.233247 0.063765 Li\n0.614609 0.208395 0.432163 Ga\n0.208395 0.432163 0.614609 Ga\n0.385391 0.791605 0.567837 Ga\n0.567837 0.385391 0.791605 Ga\n0.791605 0.567837 0.385391 Ga\n0.432163 0.614609 0.208395 Ga\n0.104389 0.275098 0.866627 Ge\n0.866627 0.104389 0.275098 Ge\n0.724902 0.133373 0.895611 Ge\n0.895611 0.724902 0.133373 Ge\n0.133373 0.895611 0.724902 Ge\n0.275098 0.866627 0.104389 Ge\n0.332399 0.301055 0.646735 O\n0.960742 0.678125 0.629516 O\n0.678125 0.629516 0.960742 O\n0.629516 0.960742 0.678125 O\n0.039258 0.321875 0.370484 O\n0.321875 0.370484 0.039258 O\n0.370484 0.039258 0.321875 O\n0.646735 0.332399 0.301055 O\n0.927451 0.604328 0.257246 O\n0.301055 0.646735 0.332399 O\n0.353265 0.667601 0.698945 O\n0.667601 0.698945 0.353265 O\n0.072549 0.395672 0.742754 O\n0.742754 0.072549 0.395672 O\n0.395672 0.742754 0.072549 O\n0.042751 0.723238 0.025602 O\n0.257246 0.927451 0.604328 O\n0.604328 0.257246 0.927451 O\n0.276762 0.974398 0.957249 O\n0.025602 0.042751 0.723238 O\n0.723238 0.025602 0.042751 O\n0.957249 0.276762 0.974398 O\n0.974398 0.957249 0.276762 O\n0.698945 0.353265 0.667601 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-Li-O",
"density": 3.8888090054973037,
"density_atomic": 0.0768548790049743,
"volume": 546.4844983658307,
"volume_molar": 7.8357299340881506,
"formula_full": "Li6 Ga6 Ge6 O24",
"formula_reduced": "LiGaGeO4",
"formula_anonymous": "ABCD4",
"energy": -271.4846188,
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"updated_at": "2021-11-28T01:37:04.485000Z",
"spacegroup": 148
},
{
"id": "mp-1026866",
"created_at": "2022-09-04T14:45:23.549965Z",
"structure_string": "Cs1 Mg14 Cu1\n1.0\n6.488309 0.000000 0.000000\n-3.244155 5.619040 -0.000000\n-0.000000 -0.000000 10.770608\nCs Mg Cu\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Cs\n0.154414 0.827206 0.125000 Mg\n0.172636 0.836318 0.625000 Mg\n0.672794 0.345586 0.125000 Mg\n0.663682 0.327364 0.625000 Mg\n0.672794 0.827206 0.125000 Mg\n0.663682 0.836318 0.625000 Mg\n0.332818 0.167182 0.342643 Mg\n0.332818 0.167182 0.907357 Mg\n0.332818 0.665637 0.342643 Mg\n0.332818 0.665637 0.907357 Mg\n0.834363 0.167182 0.342643 Mg\n0.834363 0.167182 0.907357 Mg\n0.833333 0.666667 0.380791 Mg\n0.833333 0.666667 0.869209 Mg\n0.166667 0.333333 0.125000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Cu"
],
"chemical_system": "Cs-Cu-Mg",
"density": 2.269677659960681,
"density_atomic": 0.040746106359484946,
"volume": 392.67555674741163,
"volume_molar": 14.779671723401755,
"formula_full": "Cs1 Mg14 Cu1",
"formula_reduced": "CsMg14Cu",
"formula_anonymous": "ABC14",
"energy": -24.13611817,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.029000Z",
"spacegroup": 187
},
{
"id": "mp-1187363",
"created_at": "2022-09-04T14:45:23.551286Z",
"structure_string": "Tb1 Gd1 Rh2\n1.0\n0.000000 3.452824 3.452824\n3.452824 0.000000 3.452824\n3.452824 3.452824 0.000000\nTb Gd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
"Tb",
"Gd",
"Rh"
],
"chemical_system": "Gd-Rh-Tb",
"density": 10.528219308172643,
"density_atomic": 0.048585499331831955,
"volume": 82.32909108704588,
"volume_molar": 12.394934379226292,
"formula_full": "Tb1 Gd1 Rh2",
"formula_reduced": "TbGdRh2",
"formula_anonymous": "ABC2",
"energy": -36.71395305,
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"updated_at": "2021-11-28T01:37:06.355000Z",
"spacegroup": 225
},
{
"id": "mp-1209762",
"created_at": "2022-09-04T14:45:23.552700Z",
"structure_string": "Sb8 Te16 Se8 F48\n1.0\n9.018227 0.000000 0.000000\n0.000000 12.664165 0.000000\n0.000000 0.000000 16.376124\nSb Te Se F\n8 16 8 48\ndirect\n0.541937 0.213440 0.230120 Sb\n0.958063 0.786560 0.730120 Sb\n0.458063 0.713440 0.269880 Sb\n0.041937 0.286560 0.769880 Sb\n0.014920 0.046583 0.053005 Sb\n0.485080 0.953417 0.553005 Sb\n0.985080 0.546583 0.446995 Sb\n0.514920 0.453417 0.946995 Sb\n0.543235 0.609248 0.545000 Te\n0.956765 0.390752 0.045000 Te\n0.456765 0.109248 0.955000 Te\n0.043235 0.890752 0.455000 Te\n0.134189 0.006439 0.313491 Te\n0.365811 0.993561 0.813491 Te\n0.865811 0.506439 0.186509 Te\n0.634189 0.493561 0.686509 Te\n0.149871 0.430433 0.170046 Te\n0.350129 0.569567 0.670046 Te\n0.850129 0.930433 0.329954 Te\n0.649871 0.069567 0.829954 Te\n0.139624 0.668809 0.053352 Te\n0.360376 0.331191 0.553352 Te\n0.860376 0.168809 0.446648 Te\n0.639624 0.831191 0.946648 Te\n0.098453 0.198471 0.368541 Se\n0.401547 0.801529 0.868541 Se\n0.901547 0.698471 0.131459 Se\n0.598453 0.301529 0.631459 Se\n0.492133 0.442363 0.451037 Se\n0.007867 0.557637 0.951037 Se\n0.507867 0.942363 0.048963 Se\n0.992133 0.057637 0.548963 Se\n0.958428 0.109154 0.155380 F\n0.541572 0.890846 0.655380 F\n0.041572 0.609154 0.344620 F\n0.458428 0.390846 0.844620 F\n0.333640 0.029534 0.611612 F\n0.166360 0.970465 0.111612 F\n0.666360 0.529535 0.888388 F\n0.833640 0.470465 0.388388 F\n0.518031 0.196110 0.113989 F\n0.981969 0.803890 0.613989 F\n0.481969 0.696110 0.386011 F\n0.018031 0.303890 0.886011 F\n0.118124 0.429008 0.430234 F\n0.381876 0.570992 0.930234 F\n0.881876 0.929008 0.069766 F\n0.618124 0.070992 0.569766 F\n0.721817 0.291831 0.212195 F\n0.778183 0.708169 0.712195 F\n0.278183 0.791831 0.287805 F\n0.221817 0.208169 0.787805 F\n0.429358 0.342627 0.224448 F\n0.070642 0.657373 0.724448 F\n0.570642 0.842627 0.275552 F\n0.929358 0.157373 0.775552 F\n0.649411 0.083225 0.235777 F\n0.850589 0.916775 0.735777 F\n0.350589 0.583225 0.264223 F\n0.149411 0.416775 0.764223 F\n0.564001 0.231365 0.346167 F\n0.935999 0.768635 0.846167 F\n0.435999 0.731365 0.153833 F\n0.064001 0.268635 0.653833 F\n0.359038 0.378042 0.002120 F\n0.140962 0.621958 0.502120 F\n0.640962 0.878042 0.497880 F\n0.859038 0.121958 0.997880 F\n0.149552 0.163443 0.035406 F\n0.350448 0.836557 0.535406 F\n0.850448 0.663443 0.464594 F\n0.649552 0.336557 0.964594 F\n0.581207 0.514102 0.048253 F\n0.918793 0.485898 0.548253 F\n0.418793 0.014102 0.451747 F\n0.081207 0.985898 0.951747 F\n0.357664 0.137458 0.247016 F\n0.142336 0.862542 0.747016 F\n0.642336 0.637458 0.252984 F\n0.857664 0.362542 0.752984 F\n",
"nsites": 80,
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"elements": [
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"Te",
"Se",
"F"
],
"chemical_system": "F-Sb-Se-Te",
"density": 4.047965850980963,
"density_atomic": 0.04277412613182991,
"volume": 1870.2895239388386,
"volume_molar": 14.078933468891345,
"formula_full": "Sb8 Te16 Se8 F48",
"formula_reduced": "SbTe2SeF6",
"formula_anonymous": "ABC2D6",
"energy": -362.16781707,
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"updated_at": "2021-11-28T01:37:00.956000Z",
"spacegroup": 19
},
{
"id": "mp-1018097",
"created_at": "2022-09-04T14:45:23.559945Z",
"structure_string": "Ba1 Ca1 O2\n1.0\n3.760311 0.000000 0.000000\n0.000000 3.760311 0.000000\n0.000000 0.000000 5.308518\nBa Ca O\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 4,
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"elements": [
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"O"
],
"chemical_system": "Ba-Ca-O",
"density": 4.632472302367921,
"density_atomic": 0.053289195862351396,
"volume": 75.06211972746213,
"volume_molar": 11.300866268568747,
"formula_full": "Ba1 Ca1 O2",
"formula_reduced": "BaCaO2",
"formula_anonymous": "ABC2",
"energy": -25.28187579,
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"updated_at": "2021-11-28T01:37:07.289000Z",
"spacegroup": 123
},
{
"id": "mp-1100716",
"created_at": "2022-09-04T14:45:23.565663Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.917568 0.000000 0.000000\n0.000000 9.781096 0.000000\n0.000000 1.843051 10.168702\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.743145 0.122392 Li\n0.000000 0.741619 0.632395 Li\n0.500000 0.500752 0.237855 Li\n0.500000 0.499248 0.762145 Li\n0.000000 0.256855 0.877608 Li\n0.000000 0.258381 0.367605 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.995406 0.750847 Mn\n0.000000 0.004594 0.249153 Mn\n0.500000 0.728551 0.892226 Co\n0.500000 0.746084 0.377244 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.271449 0.107774 Co\n0.500000 0.253916 0.622756 Co\n0.500000 0.110147 0.803641 O\n0.500000 0.110284 0.308184 O\n0.000000 0.878939 0.918109 O\n0.000000 0.875415 0.422286 O\n0.500000 0.635080 0.058031 O\n0.500000 0.620318 0.554398 O\n0.000000 0.365327 0.679638 O\n0.000000 0.365034 0.186137 O\n0.500000 0.889853 0.196359 O\n0.500000 0.889716 0.691816 O\n0.000000 0.634673 0.320362 O\n0.000000 0.634966 0.813863 O\n0.500000 0.379682 0.445602 O\n0.500000 0.364920 0.941969 O\n0.000000 0.121061 0.081891 O\n0.000000 0.124585 0.577714 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.137273639140171,
"density_atomic": 0.11027471641939086,
"volume": 290.1843780608723,
"volume_molar": 5.46103490948634,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.31582084,
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"updated_at": "2021-11-28T01:37:00.091000Z",
"spacegroup": 10
},
{
"id": "mp-1250551",
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{
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{
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}