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{
"id": "mp-1235431",
"created_at": "2022-09-04T14:41:06.788402Z",
"structure_string": "Ba2 Li1 Zn2 S2 O2\n1.0\n3.861919 0.001980 -1.190077\n0.145653 6.493862 0.461397\n0.104402 0.490937 7.195688\nBa Li Zn S O\n2 1 2 2 2\ndirect\n0.638816 0.310144 0.277885 Ba\n0.349701 0.697862 0.700552 Ba\n0.491439 0.010021 0.985180 Li\n0.080230 0.741255 0.161690 Zn\n0.909609 0.281807 0.820544 Zn\n0.669716 0.785713 0.340656 S\n0.320189 0.224398 0.642104 S\n0.012058 0.490668 0.022960 O\n0.994908 0.010214 0.992873 O\n",
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{
"id": "mp-642783",
"created_at": "2022-09-04T14:41:07.227097Z",
"structure_string": "Lu4 V4 O14\n1.0\n0.000000 5.011663 5.011663\n5.011663 0.000000 5.011663\n5.011663 5.011663 0.000000\nLu V O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Lu\n0.625000 0.625000 0.625000 Lu\n0.125000 0.625000 0.625000 Lu\n0.625000 0.625000 0.125000 Lu\n0.125000 0.625000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.125000 0.125000 0.125000 V\n0.247173 0.752827 0.247173 O\n0.002827 0.497173 0.002827 O\n0.247173 0.752827 0.752827 O\n0.002827 0.497173 0.497173 O\n0.752827 0.247173 0.752827 O\n0.752827 0.247173 0.247173 O\n0.002827 0.002827 0.497173 O\n0.250000 0.250000 0.250000 O\n0.752827 0.752827 0.247173 O\n0.497173 0.497173 0.002827 O\n0.497173 0.002827 0.002827 O\n0.000000 0.000000 0.000000 O\n0.247173 0.247173 0.752827 O\n0.497173 0.002827 0.497173 O\n",
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"volume": 251.75353394000248,
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"formula_full": "Lu4 V4 O14",
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"energy": -182.35795922000003,
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"updated_at": "2021-11-28T01:35:18.879000Z",
"spacegroup": 227
},
{
"id": "mp-1226632",
"created_at": "2022-09-04T14:41:07.229402Z",
"structure_string": "Cr24 P11 C1\n1.0\n0.000000 0.000000 -3.177376\n-3.098717 -5.367135 0.000000\n-18.588547 10.732102 0.000000\nCr P C\n24 11 1\ndirect\n0.500000 0.099675 0.250000 Cr\n0.500000 0.598315 0.500105 Cr\n0.500000 0.113478 0.750000 Cr\n0.500000 0.598315 0.999895 Cr\n0.500000 0.200270 0.099764 Cr\n0.500000 0.700406 0.350131 Cr\n0.500000 0.207904 0.603448 Cr\n0.500000 0.683611 0.843041 Cr\n0.500000 0.700406 0.149869 Cr\n0.500000 0.200270 0.400236 Cr\n0.500000 0.683611 0.656959 Cr\n0.500000 0.207904 0.896552 Cr\n0.000000 0.258769 0.998648 Cr\n0.000000 0.758356 0.250000 Cr\n0.000000 0.258769 0.501352 Cr\n0.000000 0.736690 0.750000 Cr\n0.000000 0.370646 0.185309 Cr\n0.000000 0.871188 0.435967 Cr\n0.000000 0.383026 0.692677 Cr\n0.000000 0.869926 0.932673 Cr\n0.000000 0.871188 0.064033 Cr\n0.000000 0.370646 0.314691 Cr\n0.000000 0.869926 0.567327 Cr\n0.000000 0.383026 0.807323 Cr\n0.000000 0.999707 0.166635 P\n0.000000 0.499486 0.416863 P\n0.000000 0.999628 0.668744 P\n0.000000 0.502028 0.914515 P\n0.000000 0.499486 0.083137 P\n0.000000 0.999707 0.333365 P\n0.000000 0.502028 0.585485 P\n0.000000 0.999628 0.831256 P\n0.500000 0.998687 0.998236 P\n0.500000 0.500062 0.250000 P\n0.500000 0.998687 0.501764 P\n0.500000 0.504145 0.750000 C\n",
"nsites": 36,
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"elements": [
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"chemical_system": "C-Cr-P",
"density": 6.288460365100796,
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"formula_full": "Cr24 P11 C1",
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"energy": -312.22576194,
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{
"id": "mp-1046709",
"created_at": "2022-09-04T14:41:07.285051Z",
"structure_string": "Zn2 Cr2 S2 F10\n1.0\n6.013282 0.000000 0.000000\n1.725434 5.933302 0.000000\n2.082107 0.891597 6.982519\nZn Cr S F\n2 2 2 10\ndirect\n0.546291 0.324641 0.843235 Zn\n0.259946 0.000150 0.329233 Zn\n0.007056 0.487817 0.489242 Cr\n0.984079 0.486113 0.001033 Cr\n0.471412 0.037973 0.706057 S\n0.566615 0.096794 0.432223 S\n0.218671 0.168573 0.076941 F\n0.016996 0.168202 0.543891 F\n0.776272 0.770652 0.971847 F\n0.044026 0.798233 0.392533 F\n0.340261 0.398915 0.342476 F\n0.754757 0.310250 0.008085 F\n0.680417 0.551807 0.635789 F\n0.278723 0.576948 0.965135 F\n0.875813 0.494408 0.275444 F\n0.110681 0.477760 0.719703 F\n",
"nsites": 16,
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"elements": [
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"S",
"F"
],
"chemical_system": "Cr-F-S-Zn",
"density": 3.258896053940437,
"density_atomic": 0.06422436682441227,
"volume": 249.1266288968419,
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"formula_full": "Zn2 Cr2 S2 F10",
"formula_reduced": "ZnCrSF5",
"formula_anonymous": "ABCD5",
"energy": -85.99115393999999,
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"updated_at": "2021-11-28T01:35:11.861000Z",
"spacegroup": 1
},
{
"id": "mp-33723",
"created_at": "2022-09-04T14:41:24.224788Z",
"structure_string": "Bi1 Te1 Br1\n1.0\n2.178950 -3.774053 0.000000\n2.178950 3.774053 0.000000\n0.000000 0.000000 6.914327\nBi Te Br\n1 1 1\ndirect\n0.000000 0.000000 0.005237 Bi\n0.333333 0.666667 0.257028 Te\n0.666667 0.333333 0.737735 Br\n",
"nsites": 3,
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],
"chemical_system": "Bi-Br-Te",
"density": 6.081527381617852,
"density_atomic": 0.026380686004484215,
"volume": 113.71955981319276,
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"formula_full": "Bi1 Te1 Br1",
"formula_reduced": "BiTeBr",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:23.669000Z",
"spacegroup": 156
},
{
"id": "mp-1245476",
"created_at": "2022-09-04T14:41:06.433444Z",
"structure_string": "Sr10 Ir1 N8\n1.0\n11.874473 -0.826885 0.889231\n1.323031 4.682554 0.000000\n3.109307 -0.878518 8.137195\nSr Ir N\n10 1 8\ndirect\n0.409218 0.795391 0.698477 Sr\n0.590782 0.204609 0.301523 Sr\n0.057887 0.971056 0.781738 Sr\n0.942113 0.028944 0.218262 Sr\n0.715538 0.642231 0.548511 Sr\n0.284462 0.357769 0.451489 Sr\n0.803086 0.598457 0.945720 Sr\n0.196914 0.401543 0.054280 Sr\n0.396625 0.801688 0.137696 Sr\n0.603375 0.198312 0.862304 Sr\n0.000000 0.500000 0.500000 Ir\n0.180241 0.909879 0.956205 N\n0.819759 0.090121 0.043795 N\n0.383113 0.808444 0.438758 N\n0.616888 0.191556 0.561242 N\n0.618602 0.690699 0.867685 N\n0.381398 0.309301 0.132315 N\n0.965736 0.517132 0.319204 N\n0.034264 0.482868 0.680796 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Ir",
"N"
],
"chemical_system": "Ir-N-Sr",
"density": 4.381617384450072,
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"volume": 447.3730534366968,
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"formula_full": "Sr10 Ir1 N8",
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"spacegroup": 12
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{
"id": "mp-777308",
"created_at": "2022-09-04T14:41:06.434034Z",
"structure_string": "Mn8 O14 F2\n1.0\n10.988422 0.000000 0.000000\n0.000000 4.476661 0.000000\n0.000000 0.000566 4.978806\nMn O F\n8 14 2\ndirect\n0.426742 0.992738 0.513758 Mn\n0.082057 0.013413 0.003637 Mn\n0.582057 0.986587 0.996363 Mn\n0.926742 0.007262 0.486242 Mn\n0.818704 0.480341 0.005240 Mn\n0.177126 0.503111 0.498606 Mn\n0.318704 0.519659 0.994760 Mn\n0.677126 0.496889 0.501394 Mn\n0.055193 0.234667 0.669568 O\n0.556105 0.231096 0.676680 O\n0.943405 0.228999 0.164914 O\n0.197023 0.279451 0.173498 O\n0.305266 0.273458 0.675215 O\n0.693743 0.260799 0.174359 O\n0.804662 0.258666 0.670001 O\n0.193743 0.739201 0.825641 O\n0.304662 0.741334 0.329999 O\n0.697023 0.720549 0.826502 O\n0.805266 0.726542 0.324785 O\n0.056105 0.768904 0.323320 O\n0.443405 0.771001 0.835086 O\n0.555193 0.765333 0.330432 O\n0.439976 0.245961 0.173418 F\n0.939976 0.754039 0.826582 F\n",
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{
"id": "mp-581471",
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"structure_string": "Nd2 Co8 B8\n1.0\n7.080322 0.000000 0.000000\n0.000000 7.080322 0.000000\n0.000000 0.000000 3.802715\nNd Co B\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.356885 0.884892 0.394290 Co\n0.615108 0.856885 0.894290 Co\n0.643115 0.115108 0.394290 Co\n0.143115 0.615108 0.105710 Co\n0.884892 0.643115 0.605710 Co\n0.856885 0.384892 0.105710 Co\n0.384892 0.143115 0.894290 Co\n0.115108 0.356885 0.605710 Co\n0.838440 0.294880 0.603405 B\n0.161560 0.705120 0.603405 B\n0.794880 0.661560 0.103405 B\n0.338440 0.794880 0.896595 B\n0.661560 0.205120 0.896595 B\n0.294880 0.161560 0.396595 B\n0.705120 0.838440 0.396595 B\n0.205120 0.338440 0.103405 B\n",
"nsites": 18,
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{
"id": "mp-28846",
"created_at": "2022-09-04T14:41:06.439768Z",
"structure_string": "Ta4 Co4 Te8\n1.0\n6.340121 0.000000 0.000000\n0.000000 7.790364 0.000000\n0.000000 3.547278 7.768290\nTa Co Te\n4 4 8\ndirect\n0.978577 0.309089 0.485501 Ta\n0.478577 0.190911 0.514499 Ta\n0.021423 0.690911 0.514499 Ta\n0.521423 0.809089 0.485501 Ta\n0.849583 0.942655 0.600390 Co\n0.150417 0.057345 0.399610 Co\n0.650417 0.442655 0.600390 Co\n0.349583 0.557345 0.399610 Co\n0.256760 0.360027 0.720371 Te\n0.243240 0.860027 0.720371 Te\n0.756760 0.139973 0.279629 Te\n0.743240 0.639973 0.279629 Te\n0.250868 0.901046 0.200076 Te\n0.750868 0.598954 0.799924 Te\n0.749132 0.098954 0.799924 Te\n0.249132 0.401046 0.200076 Te\n",
"nsites": 16,
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"density": 8.570470954757434,
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"volume": 383.6902174975481,
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"formula_full": "Ta4 Co4 Te8",
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"formula_anonymous": "ABC2",
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"spacegroup": 14
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{
"id": "mp-24124",
"created_at": "2022-09-04T14:41:06.450303Z",
"structure_string": "Nd2 H4 Cl2 O4\n1.0\n3.895931 0.000000 0.000000\n0.000000 6.301314 0.000000\n0.000000 2.642161 6.358879\nNd H Cl O\n2 4 2 4\ndirect\n0.250000 0.691114 0.132916 Nd\n0.750000 0.308886 0.867084 Nd\n0.750000 0.307717 0.304739 H\n0.250000 0.692283 0.695261 H\n0.750000 0.883116 0.783531 H\n0.250000 0.116884 0.216469 H\n0.750000 0.750390 0.444035 Cl\n0.250000 0.249610 0.555965 Cl\n0.250000 0.100646 0.081082 O\n0.750000 0.899354 0.918918 O\n0.250000 0.571140 0.836076 O\n0.750000 0.428860 0.163924 O\n",
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{
"id": "mp-989405",
"created_at": "2022-09-04T14:41:06.454636Z",
"structure_string": "Cs2 Li1 In1 Br6\n1.0\n0.000000 5.546396 5.546396\n5.546396 0.000000 5.546396\n5.546396 5.546396 0.000000\nCs Li In Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 In\n0.254074 0.745926 0.745926 Br\n0.254074 0.745926 0.254074 Br\n0.745926 0.254074 0.745926 Br\n0.745926 0.745926 0.254074 Br\n0.254074 0.254074 0.745926 Br\n0.745926 0.254074 0.254074 Br\n",
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"volume": 341.24210917394936,
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"formula_full": "Cs2 Li1 In1 Br6",
"formula_reduced": "Cs2LiInBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.32439536,
"energy_per_atom": -3.332439536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.12039536,
"band_gap": 1.5789,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.330000Z",
"spacegroup": 225
},
{
"id": "mp-1316892",
"created_at": "2022-09-04T14:41:06.457273Z",
"structure_string": "Ti4 Cr4 O16\n1.0\n-1.404446 2.242884 2.647304\n0.093072 -9.390299 10.663118\n5.523988 0.332371 -0.000861\nTi Cr O\n4 4 16\ndirect\n0.250530 0.061758 0.562416 Ti\n0.248993 0.312206 0.809897 Ti\n0.250454 0.561815 0.062340 Ti\n0.248965 0.812171 0.309786 Ti\n0.000822 0.502723 0.504903 Cr\n0.999551 0.752113 0.754089 Cr\n0.000808 0.002783 0.004854 Cr\n0.999782 0.252094 0.254199 Cr\n0.039226 0.114591 0.190944 O\n0.039804 0.364268 0.441626 O\n0.039308 0.614558 0.691065 O\n0.039769 0.864256 0.941466 O\n0.461790 0.006922 0.929551 O\n0.460937 0.256231 0.177573 O\n0.461829 0.506913 0.429689 O\n0.460838 0.756188 0.677416 O\n0.202375 0.949636 0.355357 O\n0.201890 0.199209 0.604881 O\n0.202419 0.449637 0.855565 O\n0.201795 0.699231 0.104842 O\n0.796743 0.802868 0.396693 O\n0.797272 0.052495 0.646984 O\n0.796806 0.302812 0.896723 O\n0.797294 0.552522 0.147141 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ti",
"density": 3.9652541131156687,
"density_atomic": 0.08743762876615455,
"volume": 274.48136847565047,
"volume_molar": 6.887355987324141,
"formula_full": "Ti4 Cr4 O16",
"formula_reduced": "TiCrO4",
"formula_anonymous": "ABC4",
"energy": -214.13841976,
"energy_per_atom": -8.922434156666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -195.15041976000003,
"band_gap": 0.5747,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.994000Z",
"spacegroup": 8
}
]
}