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{
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{
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{
"id": "mp-777610",
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"structure_string": "Li4 Cr7 P6 O24\n1.0\n6.996044 5.873913 0.000000\n-6.996044 5.873913 0.000000\n0.000000 1.557864 6.295592\nLi Cr P O\n4 7 6 24\ndirect\n0.767544 0.767544 0.495099 Li\n0.560810 0.308924 0.548249 Li\n0.308924 0.560810 0.548249 Li\n0.063982 0.063982 0.546839 Li\n0.979247 0.361818 0.181824 Cr\n0.361818 0.979247 0.181824 Cr\n0.626748 0.378339 0.989831 Cr\n0.378339 0.626748 0.989831 Cr\n0.011898 0.011898 0.006562 Cr\n0.654042 0.009959 0.819257 Cr\n0.009959 0.654042 0.819257 Cr\n0.898771 0.282505 0.716523 P\n0.282505 0.898771 0.716523 P\n0.670826 0.670826 0.059924 P\n0.316354 0.316354 0.903571 P\n0.712624 0.085949 0.299600 P\n0.085949 0.712624 0.299600 P\n0.595326 0.774876 0.910109 O\n0.774876 0.595326 0.910109 O\n0.746866 0.746866 0.214415 O\n0.957024 0.382075 0.869336 O\n0.382075 0.957024 0.869336 O\n0.111851 0.912755 0.767796 O\n0.912755 0.111851 0.767796 O\n0.720027 0.269231 0.748936 O\n0.269231 0.720027 0.748936 O\n0.533795 0.533795 0.161951 O\n0.420219 0.420219 0.698659 O\n0.118187 0.890283 0.214317 O\n0.890283 0.118187 0.214317 O\n0.242086 0.675559 0.321561 O\n0.675559 0.242086 0.321561 O\n0.685252 0.970253 0.510577 O\n0.970253 0.685252 0.510577 O\n0.198605 0.198605 0.848356 O\n0.618362 0.019383 0.141578 O\n0.019383 0.618362 0.141578 O\n0.420736 0.238274 0.037764 O\n0.238274 0.420736 0.037764 O\n0.986583 0.347049 0.492215 O\n0.347049 0.986583 0.492215 O\n",
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"formula_full": "Li4 Cr7 P6 O24",
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{
"id": "mp-1189312",
"created_at": "2022-09-04T14:41:06.439808Z",
"structure_string": "Sr4 Ni8 B8\n1.0\n0.015521 0.003632 -3.211585\n0.540672 -7.692848 0.009389\n-11.102642 0.889334 0.015590\nSr Ni B\n4 8 8\ndirect\n0.504222 0.665903 0.430553 Sr\n0.497547 0.333220 0.569270 Sr\n0.001143 0.817697 0.917314 Sr\n0.998444 0.182649 0.082976 Sr\n0.497200 0.811599 0.156269 Ni\n0.502467 0.190570 0.844397 Ni\n0.998552 0.715160 0.679472 Ni\n0.002558 0.283815 0.320473 Ni\n0.500751 0.498971 0.810998 Ni\n0.499065 0.502299 0.188419 Ni\n0.998809 0.951367 0.305996 Ni\n0.000532 0.048053 0.694506 Ni\n0.499893 0.007966 0.428568 B\n0.498380 0.991080 0.571570 B\n0.996848 0.452468 0.927114 B\n0.003265 0.547961 0.072431 B\n0.501199 0.121354 0.307762 B\n0.499094 0.877226 0.692143 B\n0.000917 0.310167 0.791940 B\n0.999115 0.690475 0.207827 B\n",
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"volume": 272.7578327184158,
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"formula_full": "Sr4 Ni8 B8",
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"spacegroup": 10
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{
"id": "mp-978993",
"created_at": "2022-09-04T14:41:06.460401Z",
"structure_string": "Th3 S1\n1.0\n-2.333949 2.333949 4.972929\n2.333949 -2.333949 4.972929\n2.333949 2.333949 -4.972929\nTh S\n3 1\ndirect\n0.750000 0.250000 0.500000 Th\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 S\n",
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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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"density_atomic": 0.049915706570886356,
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"formula_full": "Ba2 Li1 Zn2 S2 O2",
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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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{
"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",
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"density": 6.288460365100796,
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{
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"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",
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{
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"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",
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{
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"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",
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"elements": [
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"Ir",
"N"
],
"chemical_system": "Ir-N-Sr",
"density": 4.381617384450072,
"density_atomic": 0.0424701484679128,
"volume": 447.3730534366968,
"volume_molar": 14.179702631719948,
"formula_full": "Sr10 Ir1 N8",
"formula_reduced": "Sr10IrN8",
"formula_anonymous": "AB8C10",
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"updated_at": "2021-11-28T01:35:20.175000Z",
"spacegroup": 12
},
{
"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",
"nsites": 24,
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"elements": [
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"F"
],
"chemical_system": "F-Mn-O",
"density": 4.756172005204613,
"density_atomic": 0.09799332626393902,
"volume": 244.9146377107097,
"volume_molar": 6.145460093659576,
"formula_full": "Mn8 O14 F2",
"formula_reduced": "Mn4O7F",
"formula_anonymous": "AB4C7",
"energy": -191.62324861,
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"energy_uncorrected": -167.73724861,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:14.024000Z",
"spacegroup": 4
}
]
}