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{
"id": "mp-1220098",
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{
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{
"id": "mp-1358047",
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"structure_string": "Y6 Bi6 O18\n1.0\n3.306807 -5.727557 0.000000\n3.306807 5.727557 0.000000\n0.000000 0.000000 13.082135\nY Bi O\n6 6 18\ndirect\n0.666667 0.333333 0.235772 Y\n0.333333 0.666667 0.735772 Y\n0.666667 0.333333 0.735772 Y\n0.333333 0.666667 0.235772 Y\n0.000000 0.000000 0.763917 Y\n0.000000 0.000000 0.263917 Y\n0.667036 0.000000 0.499840 Bi\n0.667036 0.667036 0.999840 Bi\n0.000000 0.332964 0.999840 Bi\n0.000000 0.667036 0.499840 Bi\n0.332964 0.332964 0.499840 Bi\n0.332964 0.000000 0.999840 Bi\n0.666667 0.333333 0.041858 O\n0.333333 0.666667 0.541858 O\n0.666667 0.333333 0.541858 O\n0.333333 0.666667 0.041858 O\n0.000000 0.000000 0.952169 O\n0.000000 0.000000 0.452169 O\n0.374789 0.000000 0.823183 O\n0.374789 0.374789 0.323183 O\n0.000000 0.625211 0.323183 O\n0.000000 0.374789 0.823183 O\n0.625211 0.625211 0.823183 O\n0.625211 0.000000 0.323183 O\n0.299952 0.000000 0.178196 O\n0.299952 0.299952 0.678196 O\n0.000000 0.700048 0.678196 O\n0.000000 0.299952 0.178196 O\n0.700048 0.700048 0.178196 O\n0.700048 0.000000 0.678196 O\n",
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{
"id": "mp-977563",
"created_at": "2022-09-04T14:44:57.139689Z",
"structure_string": "Li1 Nb1 Ir2\n1.0\n0.000000 3.088356 3.088356\n3.088356 0.000000 3.088356\n3.088356 3.088356 0.000000\nLi Nb Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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{
"id": "mp-1096810",
"created_at": "2022-09-04T14:44:57.629038Z",
"structure_string": "Al2 Zn1 S4\n1.0\n-2.671891 2.671891 5.214401\n2.671891 -2.671891 5.214401\n2.671891 2.671891 -5.214401\nAl Zn S\n2 1 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Zn\n0.126615 0.128879 0.515436 S\n0.613443 0.611178 0.484564 S\n0.388822 0.873385 0.002265 S\n0.871121 0.386557 0.997735 S\n",
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{
"id": "mp-1208232",
"created_at": "2022-09-04T14:44:57.377392Z",
"structure_string": "Th2 Si2 Os4 C2\n1.0\n1.997552 -5.619183 0.000000\n1.997552 5.619183 0.000000\n0.000000 0.000000 7.193525\nTh Si Os C\n2 2 4 2\ndirect\n0.553382 0.446618 0.250000 Th\n0.446618 0.553382 0.750000 Th\n0.272481 0.727519 0.250000 Si\n0.727519 0.272481 0.750000 Si\n0.834449 0.165551 0.056230 Os\n0.165551 0.834449 0.943770 Os\n0.165551 0.834449 0.556230 Os\n0.834449 0.165551 0.443770 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
"id": "mp-1103709",
"created_at": "2022-09-04T14:44:57.665477Z",
"structure_string": "Rb4 Cd2 I4 Br4\n1.0\n4.303074 -6.098248 0.000000\n4.303074 6.098248 0.000000\n0.000000 0.000000 12.010118\nRb Cd I Br\n4 2 4 4\ndirect\n0.612554 0.612554 0.500000 Rb\n0.612554 0.612554 0.000000 Rb\n0.250159 0.894007 0.250000 Rb\n0.894007 0.250159 0.750000 Rb\n0.847388 0.298901 0.250000 Cd\n0.298901 0.847388 0.750000 Cd\n0.050327 0.473329 0.441468 I\n0.473329 0.050327 0.558532 I\n0.050327 0.473329 0.058532 I\n0.473329 0.050327 0.941468 I\n0.516980 0.362034 0.250000 Br\n0.362034 0.516980 0.750000 Br\n0.771061 0.925049 0.250000 Br\n0.925049 0.771061 0.750000 Br\n",
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{
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"structure_string": "Zn4 Sn8 O16\n1.0\n3.288393 0.000000 0.000000\n0.000000 10.011305 0.000000\n0.000000 0.000000 11.727791\nZn Sn O\n4 8 16\ndirect\n0.750000 0.740889 0.346034 Zn\n0.250000 0.259111 0.653966 Zn\n0.750000 0.240889 0.153966 Zn\n0.250000 0.759111 0.846034 Zn\n0.250000 0.916160 0.105759 Sn\n0.750000 0.583840 0.605759 Sn\n0.250000 0.416160 0.394241 Sn\n0.750000 0.083840 0.894241 Sn\n0.750000 0.065612 0.385527 Sn\n0.250000 0.934388 0.614473 Sn\n0.750000 0.565612 0.114473 Sn\n0.250000 0.434388 0.885527 Sn\n0.250000 0.433546 0.073143 O\n0.750000 0.566454 0.926857 O\n0.250000 0.933546 0.426857 O\n0.750000 0.066454 0.573143 O\n0.250000 0.531285 0.716744 O\n0.750000 0.468715 0.283256 O\n0.250000 0.031285 0.783256 O\n0.750000 0.968715 0.216744 O\n0.250000 0.109513 0.009757 O\n0.750000 0.890487 0.990243 O\n0.250000 0.609513 0.490243 O\n0.750000 0.390487 0.509757 O\n0.750000 0.297829 0.867479 O\n0.250000 0.702171 0.132521 O\n0.250000 0.202171 0.367479 O\n0.750000 0.797829 0.632521 O\n",
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{
"id": "mp-1235279",
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"structure_string": "Rb12 Li1 Cl4 O4\n1.0\n7.721779 -0.448595 0.000000\n-0.455371 8.529693 0.000000\n0.000000 0.000000 10.581617\nRb Li Cl O\n12 1 4 4\ndirect\n0.112392 0.476330 0.250000 Rb\n0.222671 0.172402 0.535746 Rb\n0.222671 0.172402 0.964254 Rb\n0.287708 0.695792 0.939707 Rb\n0.287708 0.695792 0.560293 Rb\n0.393768 0.973054 0.250000 Rb\n0.619945 0.055032 0.750000 Rb\n0.728424 0.292311 0.034221 Rb\n0.728424 0.292311 0.465779 Rb\n0.776042 0.829970 0.057988 Rb\n0.776042 0.829970 0.442012 Rb\n0.827180 0.580918 0.750000 Rb\n0.096970 0.400726 0.750000 Li\n0.979612 0.108432 0.250000 Cl\n0.546036 0.539507 0.250000 Cl\n0.446972 0.402102 0.750000 Cl\n0.025857 0.929518 0.750000 Cl\n0.027408 0.436006 0.916986 O\n0.027408 0.436006 0.583014 O\n0.516715 0.990708 0.999701 O\n0.516715 0.990708 0.500299 O\n",
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{
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{
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{
"id": "mp-1201056",
"created_at": "2022-09-04T14:44:58.088577Z",
"structure_string": "B4 Pb12 O16 F4\n1.0\n6.630500 0.000000 0.000000\n0.000000 7.777482 0.000000\n0.000000 0.000000 12.158541\nB Pb O F\n4 12 16 4\ndirect\n0.250000 0.979083 0.500000 B\n0.750000 0.020917 0.000000 B\n0.750000 0.020917 0.500000 B\n0.250000 0.979083 0.000000 B\n0.469668 0.329474 0.395199 Pb\n0.530332 0.670526 0.895199 Pb\n0.030332 0.329474 0.604801 Pb\n0.969668 0.670526 0.104801 Pb\n0.530332 0.670526 0.604801 Pb\n0.469668 0.329474 0.104801 Pb\n0.969668 0.670526 0.395199 Pb\n0.030332 0.329474 0.895199 Pb\n0.438334 0.893559 0.250000 Pb\n0.561666 0.106441 0.750000 Pb\n0.061666 0.893559 0.750000 Pb\n0.938334 0.106441 0.250000 Pb\n0.585975 0.192159 0.250000 O\n0.414025 0.807841 0.750000 O\n0.914025 0.192159 0.750000 O\n0.085975 0.807841 0.250000 O\n0.297057 0.067697 0.404109 O\n0.702943 0.932303 0.904109 O\n0.202943 0.067697 0.595891 O\n0.797057 0.932303 0.095891 O\n0.702943 0.932303 0.595891 O\n0.297057 0.067697 0.095891 O\n0.797057 0.932303 0.404109 O\n0.202943 0.067697 0.904109 O\n0.750000 0.200424 0.500000 O\n0.250000 0.799576 0.000000 O\n0.250000 0.799576 0.500000 O\n0.750000 0.200424 0.000000 O\n0.200608 0.423826 0.250000 F\n0.799392 0.576174 0.750000 F\n0.299392 0.423826 0.750000 F\n0.700608 0.576174 0.250000 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"B",
"Pb",
"O",
"F"
],
"chemical_system": "B-F-O-Pb",
"density": 7.578714000483845,
"density_atomic": 0.05741637148097434,
"volume": 626.9988693369289,
"volume_molar": 10.488542909743984,
"formula_full": "B4 Pb12 O16 F4",
"formula_reduced": "BPb3O4F",
"formula_anonymous": "ABC3D4",
"energy": -233.08951802,
"energy_per_atom": -6.474708833888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.24951802,
"band_gap": 2.3654,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.300000Z",
"spacegroup": 57
}
]
}