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{
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"results": [
{
"id": "mp-1017508",
"created_at": "2022-09-04T14:43:19.165345Z",
"structure_string": "Lu1 Tl1 Te2\n1.0\n8.327780 -2.188855 0.000000\n8.327780 2.188855 0.000000\n7.752466 0.000000 3.747303\nLu Tl Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Tl\n0.763987 0.763987 0.763987 Te\n0.236013 0.236013 0.236013 Te\n",
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{
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"structure_string": "K8 U4 Br20\n1.0\n8.599934 0.000000 0.000000\n0.000000 9.255277 0.000000\n0.000000 0.000000 13.731064\nK U Br\n8 4 20\ndirect\n0.447126 0.504873 0.672797 K\n0.947126 0.495127 0.827203 K\n0.552874 0.004873 0.327203 K\n0.052874 0.995127 0.172797 K\n0.552874 0.495127 0.327203 K\n0.052874 0.504873 0.172797 K\n0.447126 0.995127 0.672797 K\n0.947126 0.004873 0.827203 K\n0.925087 0.750000 0.503499 U\n0.574913 0.750000 0.003499 U\n0.074913 0.250000 0.496501 U\n0.425087 0.250000 0.996501 U\n0.575250 0.750000 0.507146 Br\n0.335970 0.955720 0.921976 Br\n0.835970 0.044280 0.578024 Br\n0.664030 0.455720 0.078024 Br\n0.075250 0.250000 0.992854 Br\n0.664712 0.750000 0.795407 Br\n0.924750 0.750000 0.007146 Br\n0.424750 0.250000 0.492854 Br\n0.124137 0.750000 0.680015 Br\n0.164712 0.250000 0.704593 Br\n0.335288 0.250000 0.204593 Br\n0.835288 0.750000 0.295407 Br\n0.664030 0.044280 0.078024 Br\n0.624137 0.250000 0.819985 Br\n0.875863 0.250000 0.319985 Br\n0.375863 0.750000 0.180015 Br\n0.835970 0.455720 0.578024 Br\n0.335970 0.544280 0.921976 Br\n0.164030 0.955720 0.421976 Br\n0.164030 0.544280 0.421976 Br\n",
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"formula_full": "K8 U4 Br20",
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"updated_at": "2021-11-28T01:37:26.095000Z",
"spacegroup": 62
},
{
"id": "mp-1021157",
"created_at": "2022-09-04T14:46:18.378483Z",
"structure_string": "Cs1 Mg6 Si1\n1.0\n3.094050 -9.134392 0.000000\n3.094050 9.134392 0.000000\n0.000000 0.000000 4.834156\nCs Mg Si\n1 6 1\ndirect\n0.296166 0.703834 0.500000 Cs\n0.315609 0.188695 0.500000 Mg\n0.811305 0.684391 0.500000 Mg\n0.199298 0.291802 0.000000 Mg\n0.708198 0.800702 0.000000 Mg\n0.614028 0.385972 0.000000 Mg\n0.115266 0.884734 0.000000 Mg\n0.941002 0.058998 0.500000 Si\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Cs-Mg-Si",
"density": 1.8645605046296847,
"density_atomic": 0.029277389953360544,
"volume": 273.2484013344139,
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"formula_full": "Cs1 Mg6 Si1",
"formula_reduced": "CsMg6Si",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:37:32.415000Z",
"spacegroup": 38
},
{
"id": "mp-10653",
"created_at": "2022-09-04T14:42:40.618487Z",
"structure_string": "Sr1 Te1\n1.0\n4.087916 0.000000 0.000000\n0.000000 4.087916 0.000000\n0.000000 0.000000 4.087916\nSr Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Te\n",
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"elements": [
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"chemical_system": "Sr-Te",
"density": 5.231495245959552,
"density_atomic": 0.029276833721147318,
"volume": 68.31339819904619,
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"formula_full": "Sr1 Te1",
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"formula_anonymous": "AB",
"energy": -8.257898280000001,
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"updated_at": "2021-11-28T01:35:53.616000Z",
"spacegroup": 221
},
{
"id": "mp-1223933",
"created_at": "2022-09-04T14:39:18.768933Z",
"structure_string": "K8 Sr4 Sn2 As8\n1.0\n9.108572 5.316060 0.000000\n-9.108572 5.316060 0.000000\n0.000000 0.351950 7.759778\nK Sr Sn As\n8 4 2 8\ndirect\n0.476974 0.950091 0.381186 K\n0.950091 0.476974 0.881186 K\n0.859920 0.715778 0.180823 K\n0.284612 0.136577 0.211055 K\n0.851355 0.139936 0.193794 K\n0.136577 0.284612 0.711055 K\n0.715778 0.859920 0.680823 K\n0.139936 0.851355 0.693794 K\n0.060472 0.529744 0.382451 Sr\n0.476770 0.529348 0.380418 Sr\n0.529744 0.060472 0.882451 Sr\n0.529348 0.476770 0.880418 Sr\n0.664174 0.331702 0.497181 Sn\n0.331702 0.664174 0.997181 Sn\n0.655360 0.333145 0.151310 As\n0.333145 0.655360 0.651310 As\n0.204059 0.391813 0.134892 As\n0.608364 0.795717 0.092203 As\n0.198242 0.805963 0.108718 As\n0.795717 0.608364 0.592203 As\n0.391813 0.204059 0.634892 As\n0.805963 0.198242 0.608718 As\n",
"nsites": 22,
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"elements": [
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"Sn",
"As"
],
"chemical_system": "As-K-Sn-Sr",
"density": 3.3146527261240766,
"density_atomic": 0.02927542569459743,
"volume": 751.4835216917082,
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"formula_full": "K8 Sr4 Sn2 As8",
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"formula_anonymous": "AB2C4D4",
"energy": -75.57884047,
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"updated_at": "2021-11-28T01:34:30.926000Z",
"spacegroup": 9
},
{
"id": "mp-580962",
"created_at": "2022-09-04T14:39:14.896964Z",
"structure_string": "Rb2 C4 I6 N4\n1.0\n4.612451 0.000000 0.000000\n0.000000 7.362252 0.000000\n0.000000 0.000000 16.094826\nRb C I N\n2 4 6 4\ndirect\n0.151972 0.000000 0.500000 Rb\n0.848028 0.500000 0.000000 Rb\n0.283985 0.500000 0.800575 C\n0.283985 0.500000 0.199425 C\n0.716015 0.000000 0.699425 C\n0.716015 0.000000 0.300575 C\n0.876895 0.000000 0.180400 I\n0.173664 0.000000 0.000000 I\n0.123105 0.500000 0.319600 I\n0.123105 0.500000 0.680400 I\n0.876895 0.000000 0.819600 I\n0.826336 0.500000 0.500000 I\n0.368702 0.500000 0.869346 N\n0.631298 0.000000 0.630654 N\n0.368702 0.500000 0.130654 N\n0.631298 0.000000 0.369346 N\n",
"nsites": 16,
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"elements": [
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"C",
"I",
"N"
],
"chemical_system": "C-I-N-Rb",
"density": 3.1489168233541887,
"density_atomic": 0.029274619066013443,
"volume": 546.5485294247707,
"volume_molar": 20.57120110229357,
"formula_full": "Rb2 C4 I6 N4",
"formula_reduced": "RbC2I3N2",
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"energy": -84.77746455,
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"updated_at": "2021-11-28T01:34:43.751000Z",
"spacegroup": 59
},
{
"id": "mp-567913",
"created_at": "2022-09-04T14:42:41.733947Z",
"structure_string": "Cs2 Au2 Se6\n1.0\n7.031431 3.353120 0.000000\n-7.031431 3.353120 0.000000\n0.000000 2.883397 7.245184\nCs Au Se\n2 2 6\ndirect\n0.146992 0.853008 0.250000 Cs\n0.853008 0.146992 0.750000 Cs\n0.576701 0.423299 0.750000 Au\n0.423299 0.576701 0.250000 Au\n0.194400 0.372414 0.057711 Se\n0.372414 0.194400 0.557711 Se\n0.805600 0.627586 0.942289 Se\n0.627586 0.805600 0.442289 Se\n0.807123 0.192877 0.250000 Se\n0.192877 0.807123 0.750000 Se\n",
"nsites": 10,
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"density": 5.509344631605061,
"density_atomic": 0.029270340161871005,
"volume": 341.64276686563744,
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"formula_full": "Cs2 Au2 Se6",
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"updated_at": "2021-11-28T01:35:51.007000Z",
"spacegroup": 15
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{
"id": "mp-504630",
"created_at": "2022-09-04T14:43:13.653749Z",
"structure_string": "In8 Te8 Cl8\n1.0\n14.384641 0.000000 0.000000\n0.000000 7.343285 0.000000\n0.000000 0.380198 7.762367\nIn Te Cl\n8 8 8\ndirect\n0.976881 0.870146 0.797637 In\n0.476881 0.629854 0.202363 In\n0.023119 0.129854 0.202363 In\n0.523119 0.370146 0.797637 In\n0.688798 0.875250 0.818901 In\n0.188798 0.624750 0.181099 In\n0.311202 0.124750 0.181099 In\n0.811202 0.375250 0.818901 In\n0.001602 0.745473 0.153505 Te\n0.501602 0.754527 0.846495 Te\n0.998398 0.254527 0.846495 Te\n0.498398 0.245473 0.153505 Te\n0.827706 0.721374 0.613585 Te\n0.327706 0.778626 0.386415 Te\n0.172294 0.278626 0.386415 Te\n0.672294 0.221374 0.613585 Te\n0.764253 0.010802 0.061961 Cl\n0.264253 0.489198 0.938039 Cl\n0.235747 0.989198 0.938039 Cl\n0.735747 0.510802 0.061961 Cl\n0.600664 0.724707 0.390409 Cl\n0.100664 0.775293 0.609591 Cl\n0.399336 0.275293 0.609591 Cl\n0.899336 0.224707 0.390409 Cl\n",
"nsites": 24,
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"volume": 819.9428508861713,
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"formula_full": "In8 Te8 Cl8",
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"updated_at": "2021-11-28T01:36:13.516000Z",
"spacegroup": 14
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{
"id": "mp-573727",
"created_at": "2022-09-04T14:45:07.275329Z",
"structure_string": "Bi32 Sb4 Au4 Br36\n1.0\n15.586624 0.000000 0.000000\n0.000000 10.937210 0.000000\n0.000000 0.516887 15.231409\nBi Sb Au Br\n32 4 4 36\ndirect\n0.140989 0.047966 0.800274 Bi\n0.357805 0.938865 0.694819 Bi\n0.644894 0.307254 0.022146 Bi\n0.863834 0.549986 0.643064 Bi\n0.640989 0.952034 0.699726 Bi\n0.363834 0.450014 0.856936 Bi\n0.859011 0.952034 0.199726 Bi\n0.683331 0.578666 0.935195 Bi\n0.636166 0.549986 0.143064 Bi\n0.857805 0.061135 0.805181 Bi\n0.051747 0.230683 0.473212 Bi\n0.948253 0.769317 0.526788 Bi\n0.642195 0.061135 0.305181 Bi\n0.551747 0.769317 0.026788 Bi\n0.359011 0.047966 0.300274 Bi\n0.144894 0.692746 0.477854 Bi\n0.448253 0.230683 0.973212 Bi\n0.816669 0.578666 0.435195 Bi\n0.931405 0.379857 0.330148 Bi\n0.068595 0.620143 0.669852 Bi\n0.008981 0.337960 0.944832 Bi\n0.136166 0.450014 0.356936 Bi\n0.991019 0.662040 0.055168 Bi\n0.568595 0.379857 0.830148 Bi\n0.355106 0.692746 0.977854 Bi\n0.431405 0.620143 0.169852 Bi\n0.183331 0.421334 0.564805 Bi\n0.855106 0.307254 0.522146 Bi\n0.316669 0.421334 0.064805 Bi\n0.491019 0.337960 0.444832 Bi\n0.142195 0.938865 0.194819 Bi\n0.508981 0.662040 0.555168 Bi\n0.496645 0.228513 0.271111 Sb\n0.003355 0.228513 0.771111 Sb\n0.996645 0.771487 0.228889 Sb\n0.503355 0.771487 0.728889 Sb\n0.006407 0.376938 0.623987 Au\n0.993593 0.623062 0.376013 Au\n0.506407 0.623062 0.876013 Au\n0.493593 0.376938 0.123987 Au\n0.645197 0.174141 0.478835 Br\n0.370813 0.508853 0.372653 Br\n0.387402 0.484855 0.629484 Br\n0.870813 0.491147 0.127347 Br\n0.612598 0.515145 0.370516 Br\n0.502788 0.871146 0.322481 Br\n0.636582 0.020627 0.119193 Br\n0.130123 0.998302 0.619331 Br\n0.363418 0.979373 0.880807 Br\n0.843686 0.825214 0.023969 Br\n0.497212 0.128854 0.677519 Br\n0.854803 0.174141 0.978835 Br\n0.249094 0.741497 0.257182 Br\n0.369877 0.998302 0.119331 Br\n0.629187 0.491147 0.627347 Br\n0.343686 0.174786 0.476031 Br\n0.156314 0.174786 0.976031 Br\n0.744350 0.762462 0.264029 Br\n0.112598 0.484855 0.129484 Br\n0.997212 0.871146 0.822481 Br\n0.255650 0.237538 0.735971 Br\n0.244350 0.237538 0.235971 Br\n0.136582 0.979373 0.380807 Br\n0.755650 0.762462 0.764029 Br\n0.656314 0.825214 0.523969 Br\n0.869877 0.001698 0.380669 Br\n0.863418 0.020627 0.619193 Br\n0.750906 0.258503 0.742818 Br\n0.630123 0.001698 0.880669 Br\n0.002788 0.128854 0.177519 Br\n0.749094 0.258503 0.242818 Br\n0.129187 0.508853 0.872653 Br\n0.354803 0.825859 0.521165 Br\n0.145197 0.825859 0.021165 Br\n0.887402 0.515145 0.870516 Br\n0.250906 0.741497 0.757182 Br\n",
"nsites": 76,
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"elements": [
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"Au",
"Br"
],
"chemical_system": "Au-Bi-Br-Sb",
"density": 6.931584705863929,
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"volume": 2596.5619576772287,
"volume_molar": 20.574817896307152,
"formula_full": "Bi32 Sb4 Au4 Br36",
"formula_reduced": "Bi8SbAuBr9",
"formula_anonymous": "ABC8D9",
"energy": -267.80160863000003,
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{
"id": "mp-862319",
"created_at": "2022-09-04T14:46:37.631948Z",
"structure_string": "Ac2 Cd1 Sn1\n1.0\n0.000000 4.088284 4.088284\n4.088284 0.000000 4.088284\n4.088284 4.088284 0.000000\nAc Cd Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Sn\n",
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"spacegroup": 225
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{
"id": "mp-570356",
"created_at": "2022-09-04T14:39:43.492618Z",
"structure_string": "Ca20 Ir4\n1.0\n6.799129 0.000000 0.000000\n0.000000 7.645396 0.000000\n0.000000 0.000000 15.778806\nCa Ir\n20 4\ndirect\n0.153448 0.093680 0.250000 Ca\n0.857666 0.192457 0.566578 Ca\n0.846552 0.906320 0.750000 Ca\n0.823261 0.466022 0.145032 Ca\n0.176739 0.533978 0.645032 Ca\n0.357666 0.307543 0.066578 Ca\n0.346552 0.593680 0.250000 Ca\n0.823261 0.466022 0.354968 Ca\n0.323261 0.033978 0.854968 Ca\n0.142334 0.807543 0.066578 Ca\n0.642334 0.692457 0.566578 Ca\n0.676739 0.966022 0.354968 Ca\n0.642334 0.692457 0.933422 Ca\n0.323261 0.033978 0.645032 Ca\n0.142334 0.807543 0.433422 Ca\n0.653448 0.406320 0.750000 Ca\n0.176739 0.533978 0.854968 Ca\n0.357666 0.307543 0.433422 Ca\n0.676739 0.966022 0.145032 Ca\n0.857666 0.192457 0.933422 Ca\n0.036160 0.239461 0.750000 Ir\n0.463840 0.739461 0.750000 Ir\n0.536160 0.260539 0.250000 Ir\n0.963840 0.760539 0.250000 Ir\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ca",
"Ir"
],
"chemical_system": "Ca-Ir",
"density": 3.179360136867892,
"density_atomic": 0.029260641217657275,
"volume": 820.2144246079354,
"volume_molar": 20.581027993214146,
"formula_full": "Ca20 Ir4",
"formula_reduced": "Ca5Ir",
"formula_anonymous": "AB5",
"energy": -81.18715587,
"energy_per_atom": -3.3827981612499998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.18715587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1229897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.355000Z",
"spacegroup": 62
},
{
"id": "mp-1216532",
"created_at": "2022-09-04T14:47:56.701950Z",
"structure_string": "Tl1 Bi1 Te2\n1.0\n4.595419 0.000000 0.000000\n0.000000 4.595419 0.000000\n0.000000 0.000000 6.473883\nTl Bi Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Bi",
"Te"
],
"chemical_system": "Bi-Te-Tl",
"density": 8.12038859887038,
"density_atomic": 0.029258018755846982,
"volume": 136.71465704425498,
"volume_molar": 20.582872716890726,
"formula_full": "Tl1 Bi1 Te2",
"formula_reduced": "TlBiTe2",
"formula_anonymous": "ABC2",
"energy": -14.15102921,
"energy_per_atom": -3.5377573025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.30702921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.685000Z",
"spacegroup": 123
}
]
}