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{
"id": "mp-1236125",
"created_at": "2022-09-04T14:44:08.995353Z",
"structure_string": "Li1 Al4 Tl4 O12\n1.0\n5.279183 -0.019990 0.022768\n-0.019190 5.468332 0.219294\n0.029554 0.298637 8.035358\nLi Al Tl O\n1 4 4 12\ndirect\n0.978320 0.179716 0.407044 Li\n0.991796 0.479426 0.973011 Al\n0.997019 0.559991 0.515830 Al\n0.510443 0.994778 0.985178 Al\n0.503234 0.015392 0.506538 Al\n0.010070 0.988578 0.751806 Tl\n0.492132 0.467962 0.729886 Tl\n0.495355 0.454293 0.232005 Tl\n0.010051 0.905240 0.192311 Tl\n0.077196 0.503559 0.282778 O\n0.212573 0.237877 0.565612 O\n0.285598 0.283066 0.952107 O\n0.220451 0.775047 0.962160 O\n0.293161 0.740656 0.563047 O\n0.405479 0.023095 0.262443 O\n0.591876 0.019698 0.753947 O\n0.790886 0.203898 0.041087 O\n0.693567 0.338037 0.480041 O\n0.717480 0.704683 0.039792 O\n0.816323 0.855077 0.462447 O\n0.906988 0.532432 0.749260 O\n",
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{
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"nsites": 16,
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"elements": [
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"volume": 437.80029406670764,
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"formula_full": "K2 Mg12 Bi2",
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"spacegroup": 38
},
{
"id": "mp-1097387",
"created_at": "2022-09-04T14:44:09.003594Z",
"structure_string": "Li2 Rh1 Au1\n1.0\n-4.955506 5.243772 7.420079\n4.955506 -5.243772 7.420079\n4.955506 5.243772 -7.420079\nLi Rh Au\n2 1 1\ndirect\n0.000000 0.250226 0.250226 Li\n0.000000 0.749774 0.749774 Li\n0.000000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Au\n",
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{
"id": "mp-1179202",
"created_at": "2022-09-04T14:44:09.004310Z",
"structure_string": "Sr2 Cu2 H8 C8 O16\n1.0\n10.408425 0.000000 0.000000\n0.000000 7.691909 0.000000\n0.000000 1.536057 8.083447\nSr Cu H C O\n2 2 8 8 16\ndirect\n0.768580 0.000000 0.750000 Sr\n0.231420 0.000000 0.250000 Sr\n0.599761 0.500000 0.750000 Cu\n0.400239 0.500000 0.250000 Cu\n0.859983 0.419923 0.083451 H\n0.859983 0.580077 0.416549 H\n0.140017 0.580077 0.916549 H\n0.140017 0.419923 0.583451 H\n0.432143 0.296925 0.649143 H\n0.432143 0.703075 0.850857 H\n0.567857 0.703075 0.350857 H\n0.567857 0.296925 0.149143 H\n0.463926 0.319534 0.771370 C\n0.463926 0.680466 0.728630 C\n0.536074 0.680466 0.228630 C\n0.536074 0.319534 0.271370 C\n0.398555 0.209525 0.907999 C\n0.398555 0.790475 0.592001 C\n0.601445 0.790475 0.092001 C\n0.601445 0.209525 0.407999 C\n0.810432 0.272137 0.865915 O\n0.810432 0.727863 0.634085 O\n0.189568 0.727863 0.134085 O\n0.189568 0.272137 0.365915 O\n0.272094 0.321183 0.235222 O\n0.272094 0.678817 0.264778 O\n0.727906 0.678817 0.764778 O\n0.727906 0.321183 0.735222 O\n0.620472 0.071151 0.506063 O\n0.620472 0.928849 0.993937 O\n0.379528 0.928849 0.493937 O\n0.379528 0.071151 0.006063 O\n0.337097 0.361426 0.874109 O\n0.337097 0.638574 0.625891 O\n0.662903 0.638574 0.125891 O\n0.662903 0.361426 0.374109 O\n",
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"density_atomic": 0.05562714243512538,
"volume": 647.166085189162,
"volume_molar": 10.825903500298013,
"formula_full": "Sr2 Cu2 H8 C8 O16",
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"spacegroup": 13
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{
"id": "mp-1235717",
"created_at": "2022-09-04T14:44:09.000705Z",
"structure_string": "Li1 Sc4 Si4 O14\n1.0\n5.823952 0.057925 3.457052\n1.995930 5.471567 3.457052\n0.081918 0.057925 6.772217\nLi Sc Si O\n1 4 4 14\ndirect\n0.243460 0.243460 0.243460 Li\n0.974756 0.512041 0.974756 Sc\n0.512041 0.974756 0.974756 Sc\n0.974756 0.974756 0.512041 Sc\n0.001721 0.001721 0.001721 Sc\n0.501299 0.998067 0.501299 Si\n0.998067 0.501299 0.501299 Si\n0.501299 0.501299 0.998067 Si\n0.504477 0.504477 0.504477 Si\n0.425623 0.821733 0.821733 O\n0.174058 0.576283 0.576283 O\n0.821733 0.425623 0.821733 O\n0.821733 0.821733 0.425623 O\n0.426191 0.426191 0.828365 O\n0.426191 0.828365 0.426191 O\n0.183021 0.575025 0.183021 O\n0.576283 0.174058 0.576283 O\n0.127566 0.127566 0.127566 O\n0.883030 0.883030 0.883030 O\n0.828365 0.426191 0.426191 O\n0.576283 0.576283 0.174058 O\n0.183021 0.183021 0.575025 O\n0.575025 0.183021 0.183021 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Li-O-Sc-Si",
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"density_atomic": 0.1081224402975854,
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"formula_full": "Li1 Sc4 Si4 O14",
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{
"id": "mp-36305",
"created_at": "2022-09-04T14:44:09.089845Z",
"structure_string": "Pr4 U2 Te8\n1.0\n-4.760150 4.760150 4.743956\n4.760150 -4.760150 4.743956\n4.760150 4.760150 -4.743956\nPr U Te\n4 2 8\ndirect\n0.000325 0.375000 0.125325 Pr\n0.249675 0.875000 0.874675 Pr\n0.625000 0.750325 0.625325 Pr\n0.125000 0.999675 0.374675 Pr\n0.750000 0.250000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.380941 0.280499 0.250919 Te\n0.220420 0.469501 0.600443 Te\n0.869977 0.619059 0.899557 Te\n0.380023 0.779580 0.249081 Te\n0.869059 0.619977 0.399557 Te\n0.530499 0.130941 0.750919 Te\n0.719501 0.970420 0.100443 Te\n0.029580 0.130023 0.749081 Te\n",
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{
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"structure_string": "Nb8 Co2 P2\n1.0\n6.153629 0.000000 0.000000\n0.000000 6.153629 0.000000\n0.000000 0.000000 5.032075\nNb Co P\n8 2 2\ndirect\n0.334663 0.159321 0.500000 Nb\n0.665337 0.840679 0.500000 Nb\n0.159321 0.665337 0.500000 Nb\n0.840679 0.334663 0.500000 Nb\n0.334663 0.840679 0.000000 Nb\n0.840679 0.665337 0.000000 Nb\n0.159321 0.334663 0.000000 Nb\n0.665337 0.159321 0.000000 Nb\n0.000000 0.000000 0.750000 Co\n0.000000 0.000000 0.250000 Co\n0.500000 0.500000 0.750000 P\n0.500000 0.500000 0.250000 P\n",
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{
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"structure_string": "Mg10 Si12\n1.0\n1.994606 14.892736 0.000000\n-1.994606 14.892736 0.000000\n0.000000 1.618412 6.762049\nMg Si\n10 12\ndirect\n0.700580 0.700580 0.230053 Mg\n0.439914 0.439914 0.363230 Mg\n0.020429 0.020429 0.451166 Mg\n0.865515 0.865515 0.252759 Mg\n0.273854 0.273854 0.347544 Mg\n0.083168 0.083168 0.941349 Mg\n0.981194 0.981194 0.998085 Mg\n0.905228 0.905228 0.712856 Mg\n0.229811 0.229811 0.877391 Mg\n0.153837 0.153837 0.573554 Mg\n0.656418 0.656418 0.894682 Si\n0.718960 0.718960 0.595397 Si\n0.415246 0.415246 0.007673 Si\n0.474113 0.474113 0.699195 Si\n0.139857 0.139857 0.191788 Si\n0.789945 0.789945 0.017646 Si\n0.346437 0.346437 0.573278 Si\n0.528533 0.528533 0.147114 Si\n0.588976 0.588976 0.328474 Si\n0.795658 0.795658 0.650092 Si\n0.340049 0.340049 0.944178 Si\n0.556575 0.556575 0.698864 Si\n",
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{
"id": "mp-725152",
"created_at": "2022-09-04T14:44:09.123505Z",
"structure_string": "Fe2 C4 O12\n1.0\n0.000000 -5.365913 0.000000\n4.579460 -2.682956 -3.558061\n4.973443 -2.682956 6.541797\nFe C O\n2 4 12\ndirect\n0.168375 0.250000 0.750000 Fe\n0.831625 0.750000 0.250000 Fe\n0.620722 0.250229 0.844923 C\n0.715874 0.249771 0.655077 C\n0.379278 0.749771 0.155077 C\n0.284126 0.750229 0.344923 C\n0.380553 0.241761 0.914711 O\n0.537025 0.258239 0.585289 O\n0.619447 0.758239 0.085289 O\n0.462975 0.741761 0.414711 O\n0.790841 0.259222 0.914616 O\n0.964679 0.240778 0.585384 O\n0.209159 0.740778 0.085384 O\n0.035321 0.759222 0.414616 O\n0.015215 0.556150 0.751523 O\n0.322887 0.943850 0.748477 O\n0.984785 0.443850 0.248477 O\n0.677113 0.056150 0.251523 O\n",
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{
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"structure_string": "K2 Rb1 Sb1 I6\n1.0\n0.000000 6.476644 6.476644\n6.476644 0.000000 6.476644\n6.476644 6.476644 0.000000\nK Rb Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.766668 0.233332 0.233332 I\n0.233332 0.233332 0.766668 I\n0.233332 0.766668 0.766668 I\n0.233332 0.766668 0.233332 I\n0.766668 0.233332 0.766668 I\n0.766668 0.766668 0.233332 I\n",
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{
"id": "mp-676320",
"created_at": "2022-09-04T14:44:09.159106Z",
"structure_string": "In8 Sn6 O24\n1.0\n6.294635 0.000000 0.000000\n-1.034683 6.252914 0.000000\n-2.143734 -2.432310 12.254027\nIn Sn O\n8 6 24\ndirect\n0.397251 0.865536 0.094867 In\n0.313300 0.604640 0.817658 In\n0.305936 0.602969 0.316501 In\n0.863889 0.686497 0.447686 In\n0.686700 0.395360 0.182342 In\n0.136111 0.313503 0.552314 In\n0.602749 0.134464 0.905133 In\n0.694064 0.397031 0.683499 In\n0.995866 0.996283 0.248154 Sn\n0.396169 0.860108 0.591813 Sn\n0.004134 0.003717 0.751846 Sn\n0.860996 0.681590 0.948240 Sn\n0.139004 0.318410 0.051760 Sn\n0.603831 0.139892 0.408187 Sn\n0.315934 0.941316 0.795086 O\n0.049343 0.898588 0.088940 O\n0.319106 0.952367 0.299396 O\n0.589645 0.819292 0.960420 O\n0.068882 0.903802 0.595369 O\n0.907482 0.695639 0.787140 O\n0.585176 0.833900 0.462695 O\n0.169432 0.575175 0.958427 O\n0.405751 0.575024 0.158074 O\n0.910721 0.685259 0.278744 O\n0.187113 0.591446 0.462196 O\n0.594249 0.424976 0.841926 O\n0.420977 0.586996 0.658599 O\n0.830568 0.424825 0.041573 O\n0.092518 0.304361 0.212860 O\n0.579023 0.413004 0.341401 O\n0.812887 0.408554 0.537804 O\n0.410355 0.180708 0.039580 O\n0.089279 0.314741 0.721256 O\n0.950657 0.101412 0.911060 O\n0.414824 0.166100 0.537305 O\n0.684066 0.058684 0.204914 O\n0.931118 0.096198 0.404631 O\n0.680894 0.047633 0.700604 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"In",
"Sn",
"O"
],
"chemical_system": "In-O-Sn",
"density": 6.936604880949349,
"density_atomic": 0.07878649056718408,
"volume": 482.3161905859486,
"volume_molar": 7.643621027725183,
"formula_full": "In8 Sn6 O24",
"formula_reduced": "In4(SnO4)3",
"formula_anonymous": "A3B4C12",
"energy": -241.21933029,
"energy_per_atom": -6.347877112894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.73133029,
"band_gap": 0.8894000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.127000Z",
"spacegroup": 2
},
{
"id": "mp-556085",
"created_at": "2022-09-04T14:44:09.194443Z",
"structure_string": "Rb8 Li4 Ta4 S16\n1.0\n7.204338 0.000000 0.000000\n1.305007 11.492487 0.000000\n0.502873 3.789262 11.439695\nRb Li Ta S\n8 4 4 16\ndirect\n0.683475 0.096941 0.249472 Rb\n0.735312 0.623520 0.723249 Rb\n0.248898 0.845160 0.142529 Rb\n0.751172 0.650507 0.349464 Rb\n0.316525 0.903059 0.750528 Rb\n0.248828 0.349493 0.650536 Rb\n0.264688 0.376480 0.276751 Rb\n0.751102 0.154840 0.857471 Rb\n0.780620 0.478437 0.071556 Li\n0.824213 0.988806 0.585253 Li\n0.175787 0.011194 0.414747 Li\n0.219380 0.521563 0.928444 Li\n0.216177 0.230765 0.014541 Ta\n0.776645 0.272512 0.485386 Ta\n0.223355 0.727488 0.514614 Ta\n0.783823 0.769235 0.985459 Ta\n0.535148 0.660475 0.994276 S\n0.967050 0.373070 0.940827 S\n0.237281 0.621246 0.709883 S\n0.052678 0.146927 0.531730 S\n0.266724 0.105772 0.901115 S\n0.169632 0.117792 0.204941 S\n0.464852 0.339525 0.005724 S\n0.830368 0.882208 0.795059 S\n0.252021 0.600203 0.403188 S\n0.032950 0.626930 0.059173 S\n0.762719 0.378754 0.290117 S\n0.733276 0.894228 0.098885 S\n0.547468 0.144455 0.531118 S\n0.452532 0.855545 0.468882 S\n0.747979 0.399797 0.596812 S\n0.947322 0.853073 0.468270 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Ta",
"S"
],
"chemical_system": "Li-Rb-S-Ta",
"density": 3.4157874123734975,
"density_atomic": 0.033785272913081595,
"volume": 947.1582509434061,
"volume_molar": 17.824750966176858,
"formula_full": "Rb8 Li4 Ta4 S16",
"formula_reduced": "Rb2LiTaS4",
"formula_anonymous": "ABC2D4",
"energy": -177.59214681,
"energy_per_atom": -5.5497545878125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.54414681,
"band_gap": 2.7182,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012057,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.683000Z",
"spacegroup": 2
}
]
}