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{
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"structure_string": "Sc20 Bi12\n1.0\n7.847815 0.000000 0.000000\n0.000000 8.987997 0.000000\n0.000000 0.000000 11.340431\nSc Bi\n20 12\ndirect\n0.193798 0.063949 0.935713 Sc\n0.306202 0.063949 0.435713 Sc\n0.306202 0.436051 0.435713 Sc\n0.322610 0.750000 0.731126 Sc\n0.479142 0.750000 0.006267 Sc\n0.159308 0.250000 0.212662 Sc\n0.806202 0.936051 0.064287 Sc\n0.659308 0.750000 0.287338 Sc\n0.020858 0.750000 0.506267 Sc\n0.693798 0.936051 0.564287 Sc\n0.193798 0.436051 0.935713 Sc\n0.340692 0.250000 0.712662 Sc\n0.177390 0.750000 0.231126 Sc\n0.979142 0.250000 0.493733 Sc\n0.693798 0.563949 0.564287 Sc\n0.677390 0.250000 0.268874 Sc\n0.806202 0.563949 0.064287 Sc\n0.520858 0.250000 0.993733 Sc\n0.822610 0.250000 0.768874 Sc\n0.840692 0.750000 0.787338 Sc\n0.064199 0.489979 0.675539 Bi\n0.564199 0.510021 0.824461 Bi\n0.401625 0.750000 0.475016 Bi\n0.935801 0.989979 0.324461 Bi\n0.435801 0.010021 0.175539 Bi\n0.564199 0.989979 0.824461 Bi\n0.098375 0.750000 0.975016 Bi\n0.435801 0.489979 0.175539 Bi\n0.064199 0.010021 0.675539 Bi\n0.935801 0.510021 0.324461 Bi\n0.598375 0.250000 0.524984 Bi\n0.901625 0.250000 0.024984 Bi\n",
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{
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{
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"structure_string": "Pu8 Se12\n1.0\n11.106868 0.000000 0.000000\n0.000000 4.101828 0.000000\n0.000000 0.000000 10.973968\nPu Se\n8 12\ndirect\n0.495967 0.250000 0.184817 Pu\n0.995967 0.250000 0.315183 Pu\n0.504033 0.750000 0.815183 Pu\n0.004033 0.750000 0.684817 Pu\n0.688209 0.750000 0.492554 Pu\n0.188209 0.750000 0.007446 Pu\n0.311791 0.250000 0.507446 Pu\n0.811791 0.250000 0.992554 Pu\n0.549625 0.250000 0.630097 Se\n0.049625 0.250000 0.869903 Se\n0.450375 0.750000 0.369903 Se\n0.950375 0.750000 0.130097 Se\n0.624738 0.750000 0.055318 Se\n0.124738 0.750000 0.444682 Se\n0.375262 0.250000 0.944682 Se\n0.875262 0.250000 0.555318 Se\n0.732474 0.250000 0.296484 Se\n0.232474 0.250000 0.203516 Se\n0.267526 0.750000 0.703516 Se\n0.767526 0.750000 0.796484 Se\n",
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{
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"structure_string": "Pm1 Pr1 Zn2\n1.0\n0.000000 3.683928 3.683928\n3.683928 0.000000 3.683928\n3.683928 3.683928 0.000000\nPm Pr Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
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"created_at": "2022-09-04T14:39:11.681525Z",
"structure_string": "Nd1 Cd1 Hg2\n1.0\n0.000000 3.683987 3.683987\n3.683987 0.000000 3.683987\n3.683987 3.683987 0.000000\nNd Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-1208691",
"created_at": "2022-09-04T14:42:17.152545Z",
"structure_string": "Tb10 In8 Pt4\n1.0\n0.000000 0.000000 3.660495\n8.180474 0.000000 0.000000\n0.000000 18.366785 0.000000\nTb In Pt\n10 8 4\ndirect\n0.000000 0.115718 0.414628 Tb\n0.000000 0.884282 0.585372 Tb\n0.000000 0.384282 0.914628 Tb\n0.000000 0.615718 0.085372 Tb\n0.000000 0.243414 0.219281 Tb\n0.000000 0.756586 0.780719 Tb\n0.000000 0.256586 0.719281 Tb\n0.000000 0.743414 0.280719 Tb\n0.000000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.500000 0.424579 0.350840 In\n0.500000 0.575421 0.649160 In\n0.500000 0.075421 0.850840 In\n0.500000 0.924579 0.149160 In\n0.500000 0.291807 0.067088 In\n0.500000 0.708193 0.932912 In\n0.500000 0.208193 0.567088 In\n0.500000 0.791807 0.432912 In\n0.500000 0.025860 0.302833 Pt\n0.500000 0.974140 0.697167 Pt\n0.500000 0.474140 0.802833 Pt\n0.500000 0.525860 0.197167 Pt\n",
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{
"id": "mp-676909",
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"structure_string": "Na3 Eu6 Cl18\n1.0\n6.602637 -11.436104 0.000000\n6.602637 11.436104 0.000000\n0.000000 0.000000 4.469628\nNa Eu Cl\n3 6 18\ndirect\n0.000000 0.000000 0.999961 Na\n0.666667 0.333333 0.498384 Na\n0.333333 0.666667 0.752345 Na\n0.666897 0.999883 0.750229 Eu\n0.332986 0.333103 0.750229 Eu\n0.665689 0.666886 0.250013 Eu\n0.000117 0.667014 0.750229 Eu\n0.333114 0.998803 0.250013 Eu\n0.001197 0.334311 0.250013 Eu\n0.772345 0.929409 0.252856 Cl\n0.927339 0.156815 0.749781 Cl\n0.157065 0.227655 0.252856 Cl\n0.172010 0.431210 0.748195 Cl\n0.402641 0.513871 0.246875 Cl\n0.435007 0.260460 0.249982 Cl\n0.568790 0.740801 0.748195 Cl\n0.592702 0.489731 0.751837 Cl\n0.825453 0.564993 0.249982 Cl\n0.843185 0.770524 0.749781 Cl\n0.070591 0.842935 0.252856 Cl\n0.111229 0.597359 0.246875 Cl\n0.229476 0.072661 0.749781 Cl\n0.259199 0.827990 0.748195 Cl\n0.486129 0.888771 0.246875 Cl\n0.510269 0.102970 0.751837 Cl\n0.739540 0.174547 0.249982 Cl\n0.897030 0.407298 0.751837 Cl\n",
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{
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{
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{
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"id": "mp-778072",
"created_at": "2022-09-04T14:44:09.907659Z",
"structure_string": "Ba4 Y10 F38\n1.0\n6.317723 0.000000 0.000000\n0.000000 7.889153 0.000000\n0.000000 2.668279 26.084975\nBa Y F\n4 10 38\ndirect\n0.235564 0.763683 0.738087 Ba\n0.267419 0.766088 0.170715 Ba\n0.767419 0.233912 0.829285 Ba\n0.735564 0.236317 0.261913 Ba\n0.758955 0.841078 0.969631 Y\n0.746161 0.829670 0.535706 Y\n0.241186 0.861433 0.332530 Y\n0.264167 0.557998 0.900546 Y\n0.246391 0.469247 0.596681 Y\n0.746391 0.530753 0.403319 Y\n0.764167 0.442002 0.099454 Y\n0.741186 0.138567 0.667470 Y\n0.246161 0.170330 0.464294 Y\n0.258955 0.158922 0.030369 Y\n0.025177 0.988644 0.997921 F\n0.478187 0.990357 0.703235 F\n0.753452 0.966943 0.604882 F\n0.933035 0.959209 0.718595 F\n0.002533 0.995088 0.500598 F\n0.480654 0.708421 0.943004 F\n0.258693 0.013202 0.104894 F\n0.989393 0.676006 0.935086 F\n0.271685 0.748393 0.833798 F\n0.487048 0.660191 0.567044 F\n0.235685 0.709305 0.267069 F\n0.511319 0.717291 0.368543 F\n0.249931 0.565201 0.671210 F\n0.743934 0.677556 0.470236 F\n0.991649 0.649560 0.569130 F\n0.013892 0.693931 0.375603 F\n0.578016 0.594210 0.149724 F\n0.251698 0.346736 0.962552 F\n0.536291 0.433540 0.869158 F\n0.036291 0.566460 0.130842 F\n0.751698 0.653264 0.037448 F\n0.078016 0.405790 0.850276 F\n0.513892 0.306069 0.624397 F\n0.491649 0.350440 0.430870 F\n0.243934 0.322444 0.529764 F\n0.749931 0.434799 0.328790 F\n0.011319 0.282709 0.631457 F\n0.735685 0.290695 0.732931 F\n0.987048 0.339809 0.432956 F\n0.771685 0.251607 0.166202 F\n0.489393 0.323994 0.064914 F\n0.758693 0.986798 0.895106 F\n0.980654 0.291579 0.056996 F\n0.502533 0.004912 0.499402 F\n0.433035 0.040791 0.281405 F\n0.253452 0.033057 0.395118 F\n0.978187 0.009643 0.296765 F\n0.525177 0.011356 0.002079 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 2.759198526975175,
"density_atomic": 0.039996497310670974,
"volume": 1300.1138473724927,
"volume_molar": 15.056670370965978,
"formula_full": "Ba4 Y10 F38",
"formula_reduced": "Ba2Y5F19",
"formula_anonymous": "A2B5C19",
"energy": -368.16662165,
"energy_per_atom": -7.080127339423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.61062165,
"band_gap": 6.1194,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0087779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.015000Z",
"spacegroup": 4
}
]
}