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{
"id": "mp-11055",
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"structure_string": "Cs16 Sn16\n1.0\n-6.179782 6.179782 10.106670\n6.179782 -6.179782 10.106670\n6.179782 6.179782 -10.106670\nCs Sn\n16 16\ndirect\n0.379002 0.879002 0.258003 Cs\n0.629002 0.870998 0.000000 Cs\n0.870998 0.629002 0.000000 Cs\n0.620998 0.120998 0.741997 Cs\n0.370998 0.370998 0.241997 Cs\n0.120998 0.379002 0.500000 Cs\n0.879002 0.620998 0.500000 Cs\n0.129002 0.129002 0.758003 Cs\n0.625000 0.234545 0.109545 Cs\n0.984545 0.375000 0.109545 Cs\n0.265455 0.875000 0.890455 Cs\n0.125000 0.515455 0.890455 Cs\n0.125000 0.015455 0.390455 Cs\n0.765455 0.875000 0.390455 Cs\n0.484545 0.375000 0.609545 Cs\n0.625000 0.734545 0.609545 Cs\n0.093112 0.758886 0.457289 Sn\n0.864176 0.198402 0.457289 Sn\n0.741114 0.406888 0.542711 Sn\n0.156888 0.114176 0.165774 Sn\n0.948402 0.991114 0.834226 Sn\n0.508886 0.551598 0.165774 Sn\n0.385824 0.343112 0.834226 Sn\n0.301598 0.635824 0.542711 Sn\n0.656888 0.491114 0.042711 Sn\n0.885824 0.051598 0.042711 Sn\n0.008886 0.843112 0.957289 Sn\n0.593112 0.135824 0.334226 Sn\n0.801598 0.258886 0.665774 Sn\n0.241114 0.698402 0.334226 Sn\n0.364176 0.906888 0.665774 Sn\n0.448402 0.614176 0.957289 Sn\n",
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},
{
"id": "mp-556308",
"created_at": "2022-09-04T14:39:07.095619Z",
"structure_string": "Cr2 Hg2 Pb4 O12\n1.0\n6.593715 0.000000 0.000000\n-2.512728 6.902537 0.000000\n-0.491947 -0.299242 7.971862\nCr Hg Pb O\n2 2 4 12\ndirect\n0.301024 0.234219 0.850693 Cr\n0.698976 0.765781 0.149307 Cr\n0.316309 0.301168 0.364205 Hg\n0.683691 0.698832 0.635795 Hg\n0.826714 0.264858 0.606903 Pb\n0.225202 0.744112 0.857196 Pb\n0.774798 0.255888 0.142804 Pb\n0.173286 0.735142 0.393097 Pb\n0.053206 0.388334 0.370084 O\n0.946794 0.611666 0.629916 O\n0.411186 0.767375 0.624933 O\n0.660404 0.857793 0.965955 O\n0.456764 0.655278 0.222662 O\n0.156601 0.051827 0.718708 O\n0.163269 0.388795 0.868006 O\n0.339596 0.142207 0.034045 O\n0.588814 0.232625 0.375067 O\n0.843399 0.948173 0.281292 O\n0.836731 0.611205 0.131994 O\n0.543236 0.344722 0.777338 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cr-Hg-O-Pb",
"density": 6.983851287280495,
"density_atomic": 0.05512280493123315,
"volume": 362.82623906657903,
"volume_molar": 10.924953415401749,
"formula_full": "Cr2 Hg2 Pb4 O12",
"formula_reduced": "CrHg(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -124.15399672,
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"updated_at": "2021-11-28T01:34:31.647000Z",
"spacegroup": 2
},
{
"id": "mp-12362",
"created_at": "2022-09-04T14:39:10.509416Z",
"structure_string": "Ag2 Hg6 Sb2 O12\n1.0\n5.136512 -4.949225 0.000000\n5.136512 4.949225 0.000000\n0.367745 0.000000 7.123437\nAg Hg Sb O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.402690 0.750000 0.097310 Hg\n0.097310 0.402690 0.750000 Hg\n0.597310 0.250000 0.902690 Hg\n0.902690 0.597310 0.250000 Hg\n0.750000 0.097310 0.402690 Hg\n0.250000 0.902690 0.597310 Hg\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500886 0.785135 0.496342 O\n0.496342 0.500886 0.785135 O\n0.785135 0.496342 0.500886 O\n0.999114 0.003658 0.714865 O\n0.714865 0.999114 0.003658 O\n0.003658 0.714865 0.999114 O\n0.499114 0.214865 0.503658 O\n0.503658 0.499114 0.214865 O\n0.214865 0.503658 0.499114 O\n0.000886 0.996342 0.285135 O\n0.996342 0.285135 0.000886 O\n0.285135 0.000886 0.996342 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.060743189537195326,
"volume": 362.1805204438364,
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"formula_full": "Ag2 Hg6 Sb2 O12",
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"energy": -97.30682117000002,
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"updated_at": "2021-11-28T01:34:40.180000Z",
"spacegroup": 167
},
{
"id": "mp-1245323",
"created_at": "2022-09-04T14:39:09.222168Z",
"structure_string": "Al40 O60\n1.0\n10.193517 0.412527 -0.595361\n0.379613 10.307666 0.113041\n-0.557371 0.107069 10.670602\nAl O\n40 60\ndirect\n0.350269 0.571433 0.381950 Al\n0.433958 0.007669 0.635566 Al\n0.920634 0.707970 0.555256 Al\n0.972450 0.630858 0.943606 Al\n0.373182 0.864414 0.874118 Al\n0.945001 0.135063 0.660603 Al\n0.337183 0.296475 0.538077 Al\n0.942160 0.971305 0.969701 Al\n0.191663 0.763920 0.054301 Al\n0.070464 0.393929 0.688122 Al\n0.785416 0.670261 0.199832 Al\n0.700851 0.228615 0.085184 Al\n0.718009 0.967472 0.229965 Al\n0.453186 0.708466 0.625635 Al\n0.093219 0.863506 0.771518 Al\n0.975758 0.180124 0.105121 Al\n0.863562 0.371816 0.886476 Al\n0.845296 0.205630 0.382269 Al\n0.463217 0.043067 0.361502 Al\n0.415165 0.309267 0.014334 Al\n0.480136 0.302771 0.291745 Al\n0.787948 0.830820 0.769767 Al\n0.497420 0.774064 0.323376 Al\n0.225250 0.915077 0.242621 Al\n0.179011 0.593819 0.614042 Al\n0.142625 0.125514 0.440949 Al\n0.723319 0.988655 0.522319 Al\n0.473622 0.536988 0.163482 Al\n0.719704 0.518733 0.387512 Al\n0.672818 0.610881 0.943533 Al\n0.128156 0.448282 0.098475 Al\n0.778406 0.546240 0.700676 Al\n0.308210 0.556898 0.840498 Al\n0.203508 0.293106 0.291400 Al\n0.176058 0.127175 0.872413 Al\n0.040825 0.573213 0.375739 Al\n0.475950 0.261621 0.795428 Al\n0.986997 0.871733 0.278915 Al\n0.608500 0.033396 0.927986 Al\n0.643355 0.258620 0.542822 Al\n0.573351 0.926865 0.287208 O\n0.319828 0.203973 0.918464 O\n0.795968 0.844056 0.601498 O\n0.622951 0.668274 0.695261 O\n0.986485 0.452624 0.969793 O\n0.078179 0.219362 0.740509 O\n0.308004 0.118645 0.546666 O\n0.587813 0.220212 0.931851 O\n0.953421 0.007226 0.136264 O\n0.378400 0.660569 0.236829 O\n0.505038 0.087945 0.764186 O\n0.108090 0.986857 0.348878 O\n0.763152 0.134610 0.614426 O\n0.754837 0.341906 0.454331 O\n0.550300 0.978819 0.525632 O\n0.564754 0.580194 0.046930 O\n0.824577 0.832019 0.209666 O\n0.835213 0.249165 0.990504 O\n0.718398 0.480826 0.846692 O\n0.358702 0.175814 0.267248 O\n0.820809 0.652590 0.034621 O\n0.224332 0.965842 0.818723 O\n0.129581 0.609939 0.039079 O\n0.550580 0.295082 0.142742 O\n0.403249 0.854500 0.695867 O\n0.347633 0.605511 0.687219 O\n0.771279 0.592209 0.538325 O\n0.124479 0.468382 0.267591 O\n0.221385 0.381092 0.613998 O\n0.301499 0.715655 0.914813 O\n0.679797 0.059762 0.093172 O\n0.331461 0.426524 0.113114 O\n0.017281 0.534270 0.550098 O\n0.891948 0.394219 0.721513 O\n0.635593 0.743092 0.817338 O\n0.208155 0.615865 0.451222 O\n0.844713 0.235548 0.219897 O\n0.468558 0.673694 0.468081 O\n0.268812 0.909306 0.087207 O\n0.646869 0.673924 0.290721 O\n0.116505 0.785929 0.207931 O\n0.116142 0.273659 0.135192 O\n0.033259 0.817629 0.929111 O\n0.504660 0.307862 0.629533 O\n0.985738 0.164387 0.502453 O\n0.362779 0.903360 0.355693 O\n0.790803 0.036125 0.378700 O\n0.554084 0.460402 0.312408 O\n0.144088 0.522081 0.782681 O\n0.082521 0.750722 0.650672 O\n0.879012 0.669544 0.784960 O\n0.962987 0.981621 0.734195 O\n0.866233 0.539268 0.300025 O\n0.515863 0.904361 0.956514 O\n0.418649 0.414706 0.872526 O\n0.041895 0.105410 0.958392 O\n0.970178 0.746246 0.404127 O\n0.563711 0.188062 0.407817 O\n0.354120 0.386529 0.393490 O\n0.775785 0.953064 0.885967 O\n",
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],
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"formula_full": "Al40 O60",
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"updated_at": "2021-11-28T01:34:41.766000Z",
"spacegroup": 1
},
{
"id": "mp-1227439",
"created_at": "2022-09-04T14:39:06.732755Z",
"structure_string": "Bi4 Te3 Se3\n1.0\n2.156499 10.429061 0.000000\n-2.156499 10.429061 0.000000\n0.000000 0.877761 7.418266\nBi Te Se\n4 3 3\ndirect\n0.092422 0.092422 0.298260 Bi\n0.592731 0.592731 0.807720 Bi\n0.410939 0.410939 0.197121 Bi\n0.909179 0.909179 0.695858 Bi\n0.178538 0.178538 0.609017 Te\n0.823342 0.823342 0.389091 Te\n0.323739 0.323739 0.893684 Te\n0.000428 0.000428 0.999086 Se\n0.502615 0.502615 0.499119 Se\n0.666068 0.666068 0.111045 Se\n",
"nsites": 10,
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{
"id": "mp-1215142",
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"id": "mp-642316",
"created_at": "2022-09-04T14:39:11.243938Z",
"structure_string": "Cu4 Bi20 Pb4 S36\n1.0\n4.039178 0.000000 0.000000\n0.000000 11.688878 0.000000\n0.000000 0.000000 33.570335\nCu Bi Pb S\n4 20 4 36\ndirect\n0.750000 0.778844 0.737974 Cu\n0.750000 0.278844 0.762026 Cu\n0.250000 0.221156 0.262026 Cu\n0.250000 0.721156 0.237974 Cu\n0.750000 0.149586 0.345321 Bi\n0.250000 0.842475 0.987234 Bi\n0.750000 0.649586 0.154679 Bi\n0.250000 0.342475 0.512766 Bi\n0.250000 0.504763 0.392109 Bi\n0.250000 0.519814 0.056273 Bi\n0.250000 0.004763 0.107891 Bi\n0.750000 0.980186 0.556273 Bi\n0.250000 0.350414 0.845321 Bi\n0.250000 0.523362 0.729053 Bi\n0.750000 0.480186 0.943727 Bi\n0.750000 0.976638 0.229053 Bi\n0.250000 0.019814 0.443727 Bi\n0.250000 0.023362 0.770947 Bi\n0.750000 0.476638 0.270947 Bi\n0.750000 0.657525 0.487234 Bi\n0.750000 0.495237 0.607891 Bi\n0.750000 0.157525 0.012766 Bi\n0.250000 0.850414 0.654679 Bi\n0.750000 0.995237 0.892109 Bi\n0.750000 0.683230 0.834593 Pb\n0.750000 0.183230 0.665407 Pb\n0.250000 0.316770 0.165407 Pb\n0.250000 0.816770 0.334593 Pb\n0.250000 0.550424 0.882020 S\n0.750000 0.460227 0.791206 S\n0.250000 0.212771 0.397031 S\n0.750000 0.273769 0.231670 S\n0.750000 0.627068 0.016861 S\n0.250000 0.551800 0.542345 S\n0.750000 0.948200 0.042345 S\n0.750000 0.449576 0.117980 S\n0.250000 0.372932 0.983139 S\n0.750000 0.448200 0.457655 S\n0.750000 0.787229 0.602969 S\n0.250000 0.870924 0.187334 S\n0.750000 0.127068 0.483139 S\n0.750000 0.793441 0.933672 S\n0.250000 0.893862 0.851143 S\n0.250000 0.726231 0.768330 S\n0.750000 0.106138 0.148857 S\n0.250000 0.712771 0.102969 S\n0.750000 0.960227 0.708794 S\n0.750000 0.606138 0.351143 S\n0.250000 0.039773 0.291206 S\n0.750000 0.773769 0.268330 S\n0.250000 0.206559 0.066328 S\n0.250000 0.539773 0.208794 S\n0.250000 0.050424 0.617980 S\n0.250000 0.872932 0.516861 S\n0.250000 0.393862 0.648857 S\n0.250000 0.226231 0.731670 S\n0.750000 0.949576 0.382020 S\n0.750000 0.293441 0.566328 S\n0.750000 0.129076 0.812666 S\n0.250000 0.706559 0.433672 S\n0.250000 0.370924 0.312666 S\n0.750000 0.629076 0.687334 S\n0.750000 0.287229 0.897031 S\n0.250000 0.051800 0.957655 S\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Cu-Pb-S",
"density": 6.722875077738398,
"density_atomic": 0.04037927163351229,
"volume": 1584.9716305155928,
"volume_molar": 14.913941030580641,
"formula_full": "Cu4 Bi20 Pb4 S36",
"formula_reduced": "CuBi5PbS9",
"formula_anonymous": "ABC5D9",
"energy": -298.20896581,
"energy_per_atom": -4.65951509078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.10096581,
"band_gap": 0.6023000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.661000Z",
"spacegroup": 62
}
]
}