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{
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"results": [
{
"id": "mp-1222011",
"created_at": "2022-09-04T14:39:06.498501Z",
"structure_string": "Mg1 Cd1 Te2\n1.0\n4.650659 0.000000 0.000000\n0.000000 4.650659 0.000000\n0.000000 0.000000 6.557249\nMg Cd Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.256620 Te\n0.500000 0.000000 0.743380 Te\n",
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"density": 4.58871856089592,
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"formula_full": "Mg1 Cd1 Te2",
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{
"id": "mp-1191291",
"created_at": "2022-09-04T14:41:05.830153Z",
"structure_string": "Hg4 S2 Br8 N4 O6\n1.0\n7.289171 0.000000 0.000000\n0.000000 10.390601 0.000000\n0.000000 1.302102 11.235537\nHg S Br N O\n4 2 8 4 6\ndirect\n0.250000 0.577778 0.492103 Hg\n0.750000 0.422222 0.507897 Hg\n0.250000 0.159071 0.520604 Hg\n0.750000 0.840929 0.479396 Hg\n0.250000 0.707349 0.080903 S\n0.750000 0.292651 0.919097 S\n0.250000 0.410615 0.664458 Br\n0.750000 0.589385 0.335542 Br\n0.250000 0.322036 0.341930 Br\n0.750000 0.677964 0.658070 Br\n0.250000 0.778718 0.355440 Br\n0.750000 0.221282 0.644560 Br\n0.250000 0.980814 0.681281 Br\n0.750000 0.019186 0.318719 Br\n0.250000 0.634001 0.831922 N\n0.750000 0.365999 0.168078 N\n0.250000 0.149965 0.056535 N\n0.750000 0.850035 0.943465 N\n0.079266 0.637776 0.096796 O\n0.579266 0.362224 0.903204 O\n0.920734 0.362224 0.903204 O\n0.420734 0.637776 0.096796 O\n0.250000 0.844971 0.046100 O\n0.750000 0.155029 0.953900 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Hg4 S2 Br8 N4 O6",
"formula_reduced": "Hg2SBr4N2O3",
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"updated_at": "2021-11-28T01:35:10.423000Z",
"spacegroup": 11
},
{
"id": "mp-570803",
"created_at": "2022-09-04T14:40:08.547443Z",
"structure_string": "Ba4 Ge2 Te4 Se4\n1.0\n7.287597 0.000000 0.000000\n0.000000 7.563825 0.000000\n0.000000 3.005464 9.005659\nBa Ge Te Se\n4 2 4 4\ndirect\n0.250000 0.762062 0.059739 Ba\n0.250000 0.786275 0.551151 Ba\n0.750000 0.213725 0.448849 Ba\n0.750000 0.237938 0.940261 Ba\n0.250000 0.211338 0.702984 Ge\n0.750000 0.788662 0.297016 Ge\n0.250000 0.401723 0.888657 Te\n0.250000 0.379104 0.417740 Te\n0.750000 0.620896 0.582260 Te\n0.750000 0.598277 0.111343 Te\n0.504803 0.002499 0.759850 Se\n0.004803 0.997501 0.240150 Se\n0.495197 0.997501 0.240150 Se\n0.995197 0.002499 0.759850 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Ge",
"Te",
"Se"
],
"chemical_system": "Ba-Ge-Se-Te",
"density": 5.08730620035153,
"density_atomic": 0.02820244212603594,
"volume": 496.41091141803906,
"volume_molar": 21.353259881138015,
"formula_full": "Ba4 Ge2 Te4 Se4",
"formula_reduced": "Ba2Ge(TeSe)2",
"formula_anonymous": "AB2C2D2",
"energy": -64.07751533999999,
"energy_per_atom": -4.576965381428571,
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"energy_uncorrected": -60.50151534,
"band_gap": 0.8477000000000001,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:34:46.589000Z",
"spacegroup": 11
},
{
"id": "mp-1182070",
"created_at": "2022-09-04T14:39:16.833835Z",
"structure_string": "Bi4\n1.0\n4.610810 0.000000 0.000000\n0.000000 4.732006 0.000000\n0.000000 0.099239 6.500672\nBi\n4\ndirect\n0.250000 0.840253 0.759398 Bi\n0.250000 0.716008 0.262106 Bi\n0.750000 0.283992 0.737894 Bi\n0.750000 0.159747 0.240602 Bi\n",
"nsites": 4,
"nelements": 1,
"elements": [
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],
"chemical_system": "Bi",
"density": 9.786645972368195,
"density_atomic": 0.028201955606485377,
"volume": 141.83413575334302,
"volume_molar": 21.35362825198951,
"formula_full": "Bi4",
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"formula_anonymous": "A",
"energy": -15.32775581,
"energy_per_atom": -3.8319389525,
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.681000Z",
"spacegroup": 11
},
{
"id": "mp-1226985",
"created_at": "2022-09-04T14:40:16.163858Z",
"structure_string": "Cd2 In3 Ag3 Te8\n1.0\n6.606447 0.000000 0.000000\n0.000000 6.606447 0.000000\n0.000000 0.000000 12.999350\nCd In Ag Te\n2 3 3 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.249544 In\n0.000000 0.500000 0.750456 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.249760 Ag\n0.500000 0.000000 0.750240 Ag\n0.000000 0.000000 0.000000 Ag\n0.752724 0.250923 0.372928 Te\n0.248715 0.754895 0.875272 Te\n0.247276 0.749077 0.372928 Te\n0.751285 0.245105 0.875272 Te\n0.245105 0.248715 0.124728 Te\n0.749077 0.752724 0.627072 Te\n0.754895 0.751285 0.124728 Te\n0.250923 0.247276 0.627072 Te\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cd",
"In",
"Ag",
"Te"
],
"chemical_system": "Ag-Cd-In-Te",
"density": 5.600941081641309,
"density_atomic": 0.02820086536385799,
"volume": 567.3584761872405,
"volume_molar": 21.354453781116693,
"formula_full": "Cd2 In3 Ag3 Te8",
"formula_reduced": "Cd2In3Ag3Te8",
"formula_anonymous": "A2B3C3D8",
"energy": -52.36122544,
"energy_per_atom": -3.27257659,
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"updated_at": "2021-11-28T01:34:48.979000Z",
"spacegroup": 81
},
{
"id": "mp-1110713",
"created_at": "2022-09-04T14:39:05.880731Z",
"structure_string": "Rb2 Li1 Bi1 Br6\n1.0\n0.000000 5.617950 5.617950\n5.617950 0.000000 5.617950\n5.617950 5.617950 0.000000\nRb Li Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.744881 0.255119 0.255119 Br\n0.255119 0.255119 0.744881 Br\n0.255119 0.744881 0.744881 Br\n0.255119 0.744881 0.255119 Br\n0.744881 0.255119 0.744881 Br\n0.744881 0.744881 0.255119 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Li-Rb",
"density": 4.056432765774867,
"density_atomic": 0.028199174525834342,
"volume": 354.6203095710698,
"volume_molar": 21.355734205917578,
"formula_full": "Rb2 Li1 Bi1 Br6",
"formula_reduced": "Rb2LiBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.03387211,
"energy_per_atom": -3.4033872109999996,
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"updated_at": "2021-11-28T01:34:25.581000Z",
"spacegroup": 225
},
{
"id": "mp-555960",
"created_at": "2022-09-04T14:45:15.389047Z",
"structure_string": "Si16 O32\n1.0\n10.104981 0.000000 0.000000\n-0.363116 12.950221 0.000000\n-1.293378 -0.882453 13.008321\nSi O\n16 32\ndirect\n0.234438 0.898996 0.430415 Si\n0.436174 0.602300 0.698847 Si\n0.395882 0.739135 0.359996 Si\n0.563826 0.397700 0.301153 Si\n0.328273 0.250897 0.566805 Si\n0.672082 0.249732 0.433245 Si\n0.563770 0.578988 0.301178 Si\n0.671727 0.749103 0.433195 Si\n0.603887 0.761995 0.639918 Si\n0.604118 0.260865 0.640004 Si\n0.436230 0.421012 0.698822 Si\n0.234708 0.080158 0.430478 Si\n0.396113 0.238005 0.360082 Si\n0.765562 0.101004 0.569585 Si\n0.765292 0.919842 0.569522 Si\n0.327918 0.750268 0.566755 Si\n0.276537 0.820490 0.334707 O\n0.535175 0.493252 0.386372 O\n0.211100 0.830131 0.530000 O\n0.788900 0.169869 0.470000 O\n0.536016 0.806910 0.390851 O\n0.723463 0.179510 0.665293 O\n0.463984 0.193090 0.609149 O\n0.536322 0.180462 0.390955 O\n0.692476 0.658038 0.343020 O\n0.692644 0.329876 0.343004 O\n0.723205 0.851880 0.665185 O\n0.463678 0.819538 0.609045 O\n0.276795 0.148120 0.334815 O\n0.211642 0.161062 0.530013 O\n0.407729 0.516738 0.786236 O\n0.354692 0.307245 0.461194 O\n0.431816 0.318298 0.273353 O\n0.464825 0.506748 0.613628 O\n0.645308 0.692755 0.538806 O\n0.592271 0.483262 0.213764 O\n0.881733 0.014933 0.601251 O\n0.307524 0.341962 0.656980 O\n0.118267 0.985067 0.398749 O\n0.568184 0.681702 0.726647 O\n0.651847 0.006005 0.538023 O\n0.788358 0.838938 0.469987 O\n0.307356 0.670124 0.656996 O\n0.568272 0.351049 0.726532 O\n0.645795 0.318636 0.538912 O\n0.431728 0.648951 0.273468 O\n0.348153 0.993995 0.461977 O\n0.354205 0.681364 0.461088 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 0.9377696208466312,
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"volume": 1702.291483475245,
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"formula_full": "Si16 O32",
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"updated_at": "2021-11-28T01:36:57.450000Z",
"spacegroup": 2
},
{
"id": "mp-696500",
"created_at": "2022-09-04T14:41:50.799120Z",
"structure_string": "Nb24 H4 I44\n1.0\n11.560449 0.000000 0.000000\n0.000000 13.875334 0.000000\n0.000000 0.000000 15.919856\nNb H I\n24 4 44\ndirect\n0.100875 0.475098 0.397371 Nb\n0.399125 0.475098 0.102629 Nb\n0.600875 0.024902 0.602629 Nb\n0.899125 0.024902 0.897371 Nb\n0.899125 0.524902 0.602629 Nb\n0.600875 0.524902 0.897371 Nb\n0.399125 0.975098 0.397371 Nb\n0.100875 0.975098 0.102629 Nb\n0.133114 0.580269 0.550569 Nb\n0.366886 0.580269 0.949431 Nb\n0.633114 0.919731 0.449431 Nb\n0.866886 0.919731 0.050569 Nb\n0.866886 0.419731 0.449431 Nb\n0.633114 0.419731 0.050569 Nb\n0.366886 0.080269 0.550569 Nb\n0.133114 0.080269 0.949431 Nb\n0.931568 0.623240 0.449456 Nb\n0.568432 0.623240 0.050544 Nb\n0.431568 0.876760 0.550544 Nb\n0.068432 0.876760 0.949456 Nb\n0.068432 0.376760 0.550544 Nb\n0.431568 0.376760 0.949456 Nb\n0.568432 0.123240 0.449456 Nb\n0.931568 0.123240 0.050544 Nb\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.158798 0.676440 0.390697 I\n0.341202 0.676440 0.109303 I\n0.658798 0.823560 0.609303 I\n0.841202 0.823560 0.890697 I\n0.841202 0.323560 0.609303 I\n0.658798 0.323560 0.890697 I\n0.341202 0.176440 0.390697 I\n0.158798 0.176440 0.109303 I\n0.026141 0.276046 0.394313 I\n0.473859 0.276046 0.105687 I\n0.526141 0.223954 0.605687 I\n0.973859 0.223954 0.894313 I\n0.973859 0.723954 0.605687 I\n0.526141 0.723954 0.894313 I\n0.473859 0.776046 0.394313 I\n0.026141 0.776046 0.105687 I\n0.907180 0.521387 0.290747 I\n0.592820 0.521387 0.209253 I\n0.407180 0.978613 0.709253 I\n0.092820 0.978613 0.790747 I\n0.092820 0.478613 0.709253 I\n0.407180 0.478613 0.790747 I\n0.592820 0.021387 0.290747 I\n0.907180 0.021387 0.209253 I\n0.298047 0.436028 0.504119 I\n0.201953 0.436028 0.995881 I\n0.798047 0.063972 0.495881 I\n0.701953 0.063972 0.004119 I\n0.701953 0.563972 0.495881 I\n0.798047 0.563972 0.004119 I\n0.201953 0.936028 0.504119 I\n0.298047 0.936028 0.995881 I\n0.830767 0.803645 0.377283 I\n0.669233 0.803645 0.122717 I\n0.330767 0.696355 0.622717 I\n0.169233 0.696355 0.877283 I\n0.169233 0.196355 0.622717 I\n0.330767 0.196355 0.877283 I\n0.669233 0.303645 0.377283 I\n0.830767 0.303645 0.122717 I\n0.250000 0.423566 0.250000 I\n0.750000 0.076434 0.750000 I\n0.750000 0.576434 0.750000 I\n0.250000 0.923566 0.250000 I\n",
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"volume": 2553.625951421145,
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"formula_full": "Nb24 H4 I44",
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"energy": -375.52190667,
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},
{
"id": "mp-1112418",
"created_at": "2022-09-04T14:39:17.641831Z",
"structure_string": "K2 Sb1 Au1 Br6\n1.0\n0.000000 5.618338 5.618338\n5.618338 0.000000 5.618338\n5.618338 5.618338 0.000000\nK Sb Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.749211 0.250789 0.250789 Br\n0.250789 0.250789 0.749211 Br\n0.250789 0.749211 0.749211 Br\n0.250789 0.749211 0.250789 Br\n0.749211 0.250789 0.749211 Br\n0.749211 0.749211 0.250789 Br\n",
"nsites": 10,
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],
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"volume": 354.6937894968859,
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},
{
"id": "mp-1039332",
"created_at": "2022-09-04T14:44:15.810180Z",
"structure_string": "Ca4 Mg2\n1.0\n6.331842 -3.184412 0.000000\n6.331842 3.184412 0.000000\n4.730336 0.000000 5.277938\nCa Mg\n4 2\ndirect\n0.000000 0.671482 0.328518 Ca\n0.671482 0.328518 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.328518 0.000000 0.671482 Ca\n0.833417 0.833417 0.833417 Mg\n0.166583 0.166583 0.166583 Mg\n",
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],
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