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{
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{
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{
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"structure_string": "Sm12 Al20 O48\n1.0\n-6.132859 6.132859 6.132859\n6.132859 -6.132859 6.132859\n6.132859 6.132859 -6.132859\nSm Al O\n12 20 48\ndirect\n0.750000 0.125000 0.375000 Sm\n0.375000 0.125000 0.250000 Sm\n0.875000 0.625000 0.250000 Sm\n0.250000 0.375000 0.125000 Sm\n0.375000 0.750000 0.125000 Sm\n0.125000 0.250000 0.375000 Sm\n0.875000 0.750000 0.625000 Sm\n0.625000 0.250000 0.875000 Sm\n0.750000 0.625000 0.875000 Sm\n0.625000 0.875000 0.750000 Sm\n0.125000 0.375000 0.750000 Sm\n0.250000 0.875000 0.625000 Sm\n0.875000 0.250000 0.125000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.625000 0.375000 0.250000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.875000 0.125000 0.750000 Al\n0.750000 0.875000 0.125000 Al\n0.750000 0.375000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.375000 0.250000 0.625000 Al\n0.250000 0.625000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.375000 0.625000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.000000 0.500000 0.500000 Al\n0.125000 0.750000 0.875000 Al\n0.900022 0.016374 0.319840 O\n0.883648 0.400022 0.080182 O\n0.919818 0.303466 0.319840 O\n0.983626 0.680160 0.099978 O\n0.919818 0.116352 0.599978 O\n0.580182 0.180160 0.196534 O\n0.616352 0.419818 0.099978 O\n0.196534 0.116352 0.016374 O\n0.696534 0.680160 0.080182 O\n0.599978 0.180160 0.483626 O\n0.900022 0.383648 0.580182 O\n0.116352 0.016374 0.196534 O\n0.819840 0.516374 0.400022 O\n0.680160 0.080182 0.696534 O\n0.483626 0.383648 0.303466 O\n0.483626 0.599978 0.180160 O\n0.419818 0.099978 0.616352 O\n0.016374 0.196534 0.116352 O\n0.819840 0.803466 0.419818 O\n0.383648 0.303466 0.483626 O\n0.680160 0.099978 0.983626 O\n0.696534 0.516374 0.616352 O\n0.803466 0.419818 0.819840 O\n0.599978 0.919818 0.116352 O\n0.303466 0.483626 0.383648 O\n0.400022 0.080182 0.883648 O\n0.196534 0.580182 0.180160 O\n0.180160 0.196534 0.580182 O\n0.616352 0.696534 0.516374 O\n0.319840 0.900022 0.016374 O\n0.580182 0.900022 0.383648 O\n0.516374 0.400022 0.819840 O\n0.983626 0.803466 0.883648 O\n0.516374 0.616352 0.696534 O\n0.319840 0.919818 0.303466 O\n0.180160 0.483626 0.599978 O\n0.883648 0.983626 0.803466 O\n0.400022 0.819840 0.516374 O\n0.303466 0.319840 0.919818 O\n0.099978 0.616352 0.419818 O\n0.803466 0.883648 0.983626 O\n0.383648 0.580182 0.900022 O\n0.419818 0.819840 0.803466 O\n0.016374 0.319840 0.900022 O\n0.080182 0.883648 0.400022 O\n0.080182 0.696534 0.680160 O\n0.116352 0.599978 0.919818 O\n0.099978 0.983626 0.680160 O\n",
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{
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"structure_string": "La16 B40 O84\n1.0\n19.854999 0.000000 0.000000\n0.000000 7.224273 0.000000\n0.000000 6.603012 9.639346\nLa B O\n16 40 84\ndirect\n0.699974 0.464900 0.661325 La\n0.800026 0.464900 0.161325 La\n0.300026 0.535100 0.338675 La\n0.199974 0.535100 0.838675 La\n0.795153 0.926826 0.676616 La\n0.704847 0.926826 0.176616 La\n0.204847 0.073174 0.323384 La\n0.295153 0.073174 0.823384 La\n0.918172 0.475444 0.659641 La\n0.581828 0.475444 0.159641 La\n0.081828 0.524556 0.340359 La\n0.418172 0.524556 0.840359 La\n0.579675 0.001871 0.649929 La\n0.920325 0.001871 0.149929 La\n0.420325 0.998129 0.350071 La\n0.079675 0.998129 0.850071 La\n0.906853 0.035313 0.446473 B\n0.593147 0.035313 0.946473 B\n0.093147 0.964687 0.553527 B\n0.406853 0.964687 0.053527 B\n0.978382 0.084374 0.607180 B\n0.521618 0.084374 0.107180 B\n0.021618 0.915626 0.392820 B\n0.478382 0.915626 0.892820 B\n0.905837 0.524496 0.946009 B\n0.594163 0.524496 0.446009 B\n0.094163 0.475504 0.053991 B\n0.405837 0.475504 0.553991 B\n0.524778 0.598218 0.604372 B\n0.975222 0.598218 0.104372 B\n0.475222 0.401782 0.395628 B\n0.024778 0.401782 0.895628 B\n0.921459 0.932061 0.864850 B\n0.578541 0.932061 0.364850 B\n0.078541 0.067939 0.135150 B\n0.421459 0.067939 0.635150 B\n0.811217 0.998759 0.953134 B\n0.688783 0.998759 0.453134 B\n0.188783 0.001241 0.046866 B\n0.311217 0.001241 0.546866 B\n0.705724 0.409227 0.378408 B\n0.794276 0.409227 0.878408 B\n0.294276 0.590773 0.621592 B\n0.205724 0.590773 0.121592 B\n0.572666 0.432327 0.870927 B\n0.927334 0.432327 0.370927 B\n0.427334 0.567673 0.129073 B\n0.072666 0.567673 0.629073 B\n0.821278 0.480365 0.453025 B\n0.678722 0.480365 0.953025 B\n0.178722 0.519635 0.546975 B\n0.321278 0.519635 0.046975 B\n0.701644 0.937771 0.880068 B\n0.798356 0.937771 0.380068 B\n0.298356 0.062229 0.119932 B\n0.201644 0.062229 0.619932 B\n0.021186 0.677853 0.520005 O\n0.478814 0.677853 0.020005 O\n0.978814 0.322147 0.479995 O\n0.521186 0.322147 0.979995 O\n0.657656 0.385637 0.481384 O\n0.842344 0.385637 0.981384 O\n0.342344 0.614363 0.518616 O\n0.157656 0.614363 0.018616 O\n0.617800 0.272268 0.871292 O\n0.882200 0.272268 0.371292 O\n0.382200 0.727732 0.128708 O\n0.117800 0.727732 0.628708 O\n0.844507 0.889172 0.481459 O\n0.655493 0.889172 0.981459 O\n0.155493 0.110828 0.518541 O\n0.344507 0.110828 0.018541 O\n0.886634 0.760516 0.860660 O\n0.613366 0.760516 0.360660 O\n0.113366 0.239484 0.139340 O\n0.386634 0.239484 0.639340 O\n0.677708 0.848144 0.600925 O\n0.822292 0.848144 0.100925 O\n0.322292 0.151856 0.399075 O\n0.177708 0.151856 0.899075 O\n0.541484 0.596568 0.732947 O\n0.958516 0.596568 0.232947 O\n0.458516 0.403432 0.267053 O\n0.041484 0.403432 0.767053 O\n0.570850 0.456370 0.586374 O\n0.929150 0.456370 0.086374 O\n0.429150 0.543630 0.413626 O\n0.070850 0.543630 0.913626 O\n0.812078 0.335854 0.591721 O\n0.687922 0.335854 0.091721 O\n0.187922 0.664146 0.408279 O\n0.312078 0.664146 0.908279 O\n0.929983 0.953736 0.586166 O\n0.570017 0.953736 0.086166 O\n0.070017 0.046264 0.413834 O\n0.429983 0.046264 0.913834 O\n0.686925 0.061830 0.743483 O\n0.813075 0.061830 0.243483 O\n0.313075 0.938170 0.256517 O\n0.186925 0.938170 0.756517 O\n0.817662 0.543530 0.736809 O\n0.682338 0.543530 0.236809 O\n0.182338 0.456470 0.263191 O\n0.317662 0.456470 0.763191 O\n0.952088 0.001864 0.361731 O\n0.547912 0.001864 0.861731 O\n0.047912 0.998136 0.638269 O\n0.452088 0.998136 0.138269 O\n0.733806 0.188732 0.419486 O\n0.766194 0.188732 0.919486 O\n0.266194 0.811268 0.580514 O\n0.233806 0.811268 0.080514 O\n0.039646 0.907853 0.268460 O\n0.460354 0.907853 0.768460 O\n0.960354 0.092147 0.731540 O\n0.539646 0.092147 0.231540 O\n0.872614 0.083020 0.870793 O\n0.627386 0.083020 0.370793 O\n0.127386 0.916980 0.129207 O\n0.372614 0.916980 0.629207 O\n0.615339 0.581001 0.899525 O\n0.884661 0.581001 0.399525 O\n0.384661 0.418999 0.100475 O\n0.115339 0.418999 0.600475 O\n0.969398 0.837318 0.982244 O\n0.530602 0.837318 0.482244 O\n0.030602 0.162682 0.017756 O\n0.469398 0.162682 0.517756 O\n0.767522 0.855407 0.918666 O\n0.732478 0.855407 0.418666 O\n0.232478 0.144593 0.081334 O\n0.267522 0.144593 0.581334 O\n0.731377 0.547332 0.861091 O\n0.768623 0.547332 0.361091 O\n0.268623 0.452668 0.138909 O\n0.231377 0.452668 0.638909 O\n0.952452 0.460048 0.876803 O\n0.547548 0.460048 0.376803 O\n0.047548 0.539952 0.123197 O\n0.452452 0.539952 0.623197 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"La",
"B",
"O"
],
"chemical_system": "B-La-O",
"density": 4.802590620602333,
"density_atomic": 0.10125499289131672,
"volume": 1382.6478675503015,
"volume_molar": 5.947500057072681,
"formula_full": "La16 B40 O84",
"formula_reduced": "La4B10O21",
"formula_anonymous": "A4B10C21",
"energy": -1213.90013506,
"energy_per_atom": -8.670715250428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1156.19213506,
"band_gap": 4.139400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.265000Z",
"spacegroup": 14
}
]
}