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{
"id": "mp-1079618",
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{
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},
{
"id": "mp-1184780",
"created_at": "2022-09-04T14:39:20.715044Z",
"structure_string": "Ir4 C12\n1.0\n2.606977 0.000000 0.000000\n0.000000 4.338807 0.000000\n0.000000 0.000000 13.628790\nIr C\n4 12\ndirect\n0.250000 0.023240 0.161742 Ir\n0.750000 0.523240 0.338258 Ir\n0.250000 0.476760 0.661742 Ir\n0.750000 0.976760 0.838258 Ir\n0.250000 0.895272 0.303812 C\n0.750000 0.395272 0.196188 C\n0.250000 0.604728 0.803812 C\n0.750000 0.104728 0.696188 C\n0.250000 0.466510 0.977426 C\n0.750000 0.966510 0.522574 C\n0.250000 0.033490 0.477426 C\n0.750000 0.533490 0.022574 C\n0.250000 0.153532 0.373857 C\n0.750000 0.653532 0.126143 C\n0.250000 0.346468 0.873857 C\n0.750000 0.846468 0.626143 C\n",
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{
"id": "mp-1208594",
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"structure_string": "Th4 Si8 O8\n1.0\n-5.367781 5.367781 7.703672\n5.367781 -5.367781 7.703672\n5.367781 5.367781 -7.703672\nTh Si O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Th\n0.375000 0.125000 0.250000 Th\n0.875000 0.625000 0.750000 Th\n0.875000 0.125000 0.250000 Th\n0.678031 0.303923 0.374107 Si\n0.929816 0.303923 0.625893 Si\n0.053923 0.179816 0.125893 Si\n0.820184 0.946077 0.874107 Si\n0.071969 0.946077 0.125893 Si\n0.053923 0.928031 0.874107 Si\n0.696077 0.070184 0.374107 Si\n0.696077 0.321969 0.625893 Si\n0.488393 0.262898 0.225495 O\n0.037404 0.262898 0.774505 O\n0.012898 0.287404 0.274505 O\n0.712596 0.987102 0.725495 O\n0.261607 0.987102 0.274505 O\n0.012898 0.738393 0.725495 O\n0.737102 0.962596 0.225495 O\n0.737102 0.511607 0.774505 O\n",
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"volume": 887.8658506242247,
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"formula_full": "Th4 Si8 O8",
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{
"id": "mp-30737",
"created_at": "2022-09-04T14:39:20.798826Z",
"structure_string": "Y3 Mg3 Ag3\n1.0\n3.883642 -6.726666 0.000000\n3.883642 6.726666 0.000000\n0.000000 0.000000 4.103610\nY Mg Ag\n3 3 3\ndirect\n0.411613 0.411613 0.500000 Y\n0.000000 0.588387 0.500000 Y\n0.588387 0.000000 0.500000 Y\n0.752083 0.752083 0.000000 Mg\n0.247917 0.000000 0.000000 Mg\n0.000000 0.247917 0.000000 Mg\n0.666667 0.333333 0.000000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n",
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{
"id": "mp-556214",
"created_at": "2022-09-04T14:39:20.809506Z",
"structure_string": "Ca8 B32 O56\n1.0\n9.971073 0.000000 0.000000\n0.000000 7.914917 0.000000\n0.000000 7.485635 12.479140\nCa B O\n8 32 56\ndirect\n0.115010 0.488595 0.844882 Ca\n0.917287 0.857712 0.437500 Ca\n0.884990 0.511405 0.155118 Ca\n0.417287 0.142288 0.062500 Ca\n0.582713 0.857712 0.937500 Ca\n0.384990 0.488595 0.344882 Ca\n0.615010 0.511405 0.655118 Ca\n0.082713 0.142288 0.562500 Ca\n0.671493 0.224592 0.368949 B\n0.569421 0.416165 0.182078 B\n0.171493 0.775408 0.131051 B\n0.708616 0.369306 0.052605 B\n0.208616 0.630694 0.447395 B\n0.291384 0.630694 0.947395 B\n0.430579 0.583835 0.817922 B\n0.914489 0.209078 0.035632 B\n0.414489 0.790922 0.464368 B\n0.392302 0.199190 0.653609 B\n0.069421 0.583835 0.317922 B\n0.109761 0.275210 0.302946 B\n0.320874 0.276463 0.208900 B\n0.390239 0.275210 0.802946 B\n0.609761 0.724790 0.197054 B\n0.085511 0.790922 0.964368 B\n0.328507 0.775408 0.631051 B\n0.890239 0.724790 0.697054 B\n0.107698 0.199190 0.153609 B\n0.679126 0.723537 0.791100 B\n0.820874 0.723537 0.291100 B\n0.930579 0.416165 0.682078 B\n0.791384 0.369306 0.552605 B\n0.828507 0.224592 0.868949 B\n0.607698 0.800810 0.346391 B\n0.708442 0.062380 0.041639 B\n0.208442 0.937620 0.458361 B\n0.179126 0.276463 0.708900 B\n0.585511 0.209078 0.535632 B\n0.791558 0.062380 0.541639 B\n0.892302 0.800810 0.846391 B\n0.291558 0.937620 0.958361 B\n0.553368 0.809519 0.428896 O\n0.423539 0.718220 0.582936 O\n0.720203 0.111718 0.927584 O\n0.026658 0.426680 0.302269 O\n0.053368 0.190481 0.071104 O\n0.748234 0.812679 0.338522 O\n0.668404 0.282088 0.262367 O\n0.336184 0.966922 0.408427 O\n0.653634 0.374488 0.545348 O\n0.147816 0.496698 0.423776 O\n0.526658 0.573320 0.197731 O\n0.038788 0.229337 0.225942 O\n0.047807 0.303582 0.678732 O\n0.388032 0.101297 0.910848 O\n0.748093 0.654892 0.735185 O\n0.163816 0.966922 0.908427 O\n0.153634 0.625512 0.954652 O\n0.251766 0.187321 0.661478 O\n0.352184 0.496698 0.923776 O\n0.461212 0.229337 0.725942 O\n0.473342 0.426680 0.802269 O\n0.952193 0.696418 0.321268 O\n0.363746 0.763623 0.959918 O\n0.248234 0.187321 0.161478 O\n0.331596 0.717912 0.737633 O\n0.888032 0.898703 0.589152 O\n0.779797 0.111718 0.427584 O\n0.636254 0.236377 0.040082 O\n0.076461 0.718220 0.082936 O\n0.452193 0.303582 0.178732 O\n0.973342 0.573320 0.697731 O\n0.751907 0.654892 0.235185 O\n0.836184 0.033078 0.091573 O\n0.831596 0.282088 0.762367 O\n0.663816 0.033078 0.591573 O\n0.961212 0.770663 0.774058 O\n0.251907 0.345108 0.264815 O\n0.168404 0.717912 0.237633 O\n0.576461 0.281780 0.417064 O\n0.446632 0.190481 0.571104 O\n0.611968 0.898703 0.089152 O\n0.111968 0.101297 0.410848 O\n0.547807 0.696418 0.821268 O\n0.946632 0.809519 0.928896 O\n0.923539 0.281780 0.917064 O\n0.751766 0.812679 0.838522 O\n0.538788 0.770663 0.274058 O\n0.346366 0.625512 0.454652 O\n0.647816 0.503302 0.076224 O\n0.220203 0.888282 0.572416 O\n0.852184 0.503302 0.576224 O\n0.863746 0.236377 0.540082 O\n0.248093 0.345108 0.764815 O\n0.136254 0.763623 0.459918 O\n0.279797 0.888282 0.072416 O\n0.846366 0.374488 0.045348 O\n",
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{
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"structure_string": "Ca8 Yb3 Se12\n1.0\n5.940963 0.000000 0.000000\n0.000000 5.940963 0.000000\n0.000000 0.000000 17.860010\nCa Yb Se\n8 3 12\ndirect\n0.000000 0.000000 0.332621 Ca\n0.000000 0.500000 0.500001 Ca\n0.000000 0.000000 0.667379 Ca\n0.000000 0.500000 0.834307 Ca\n0.500000 0.000000 0.165693 Ca\n0.500000 0.500000 0.332937 Ca\n0.500000 0.000000 0.499999 Ca\n0.500000 0.500000 0.667063 Ca\n0.000000 0.500000 0.165835 Yb\n0.500000 0.500000 0.000000 Yb\n0.500000 0.000000 0.834165 Yb\n0.500000 0.500000 0.166620 Se\n0.500000 0.000000 0.333703 Se\n0.000000 0.000000 0.166321 Se\n0.500000 0.500000 0.500000 Se\n0.500000 0.000000 0.666753 Se\n0.000000 0.500000 0.333247 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.833380 Se\n0.500000 0.000000 0.999627 Se\n0.000000 0.500000 0.666297 Se\n0.000000 0.000000 0.833680 Se\n0.000000 0.500000 0.000373 Se\n",
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{
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"structure_string": "Mg4 Sn2 Ir2 O12\n1.0\n5.416842 0.000000 0.000000\n0.000000 5.267397 0.000000\n0.000000 5.245775 7.727648\nMg Sn Ir O\n4 2 2 12\ndirect\n0.551897 0.744599 0.751126 Mg\n0.051897 0.255401 0.748874 Mg\n0.948103 0.744599 0.251126 Mg\n0.448103 0.255401 0.248874 Mg\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.084334 0.119155 0.244418 O\n0.324493 0.745122 0.574865 O\n0.318246 0.404048 0.926839 O\n0.818246 0.595952 0.573161 O\n0.824493 0.254878 0.925135 O\n0.584334 0.880845 0.255582 O\n0.415666 0.119155 0.744418 O\n0.175507 0.745122 0.074865 O\n0.181754 0.404048 0.426839 O\n0.675507 0.254878 0.425135 O\n0.681754 0.595952 0.073161 O\n0.915666 0.880845 0.755582 O\n",
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{
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"structure_string": "La4 Tl4 P8 S24\n1.0\n7.579805 0.000000 0.000000\n0.000000 11.528791 0.000000\n0.000000 4.054625 11.468387\nLa Tl P S\n4 4 8 24\ndirect\n0.894274 0.402328 0.351911 La\n0.394274 0.097672 0.648089 La\n0.105726 0.597672 0.648089 La\n0.605726 0.902328 0.351911 La\n0.090043 0.125822 0.126476 Tl\n0.590043 0.374178 0.873524 Tl\n0.909957 0.874178 0.873524 Tl\n0.409957 0.625822 0.126476 Tl\n0.621718 0.229013 0.211295 P\n0.121718 0.270987 0.788705 P\n0.378282 0.770987 0.788705 P\n0.878282 0.729013 0.211295 P\n0.899629 0.255032 0.672862 P\n0.399629 0.244968 0.327138 P\n0.100371 0.744968 0.327138 P\n0.600371 0.755032 0.672862 P\n0.526510 0.128594 0.117477 S\n0.026510 0.371406 0.882523 S\n0.473490 0.871406 0.882523 S\n0.973490 0.628594 0.117477 S\n0.709988 0.402970 0.131411 S\n0.209988 0.097030 0.868589 S\n0.290012 0.597030 0.868589 S\n0.790012 0.902970 0.131411 S\n0.214201 0.355081 0.222442 S\n0.714201 0.144919 0.777558 S\n0.785799 0.644919 0.777558 S\n0.285799 0.855081 0.222442 S\n0.807999 0.134685 0.327572 S\n0.307999 0.365315 0.672428 S\n0.192001 0.865315 0.672428 S\n0.692001 0.634685 0.327572 S\n0.515920 0.314681 0.444101 S\n0.015920 0.185319 0.555899 S\n0.484080 0.685319 0.555899 S\n0.984080 0.814681 0.444101 S\n0.812762 0.430857 0.591108 S\n0.312762 0.069143 0.408892 S\n0.187238 0.569143 0.408892 S\n0.687238 0.930857 0.591108 S\n",
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"formula_full": "La4 Tl4 P8 S24",
"formula_reduced": "LaTl(PS3)2",
"formula_anonymous": "ABC2D6",
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"energy_per_atom": -5.43930657525,
"energy_above_hull": null,
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"energy_uncorrected": -205.50026301,
"band_gap": 2.4808000000000003,
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"updated_at": "2021-11-28T01:34:36.015000Z",
"spacegroup": 14
},
{
"id": "mp-675524",
"created_at": "2022-09-04T14:39:20.779318Z",
"structure_string": "Cs2 Pb2 Cl6\n1.0\n5.715454 -5.719297 0.000000\n5.715454 5.719297 0.000000\n0.000000 0.000000 5.763654\nCs Pb Cl\n2 2 6\ndirect\n0.500979 0.499021 0.500000 Cs\n0.000409 0.999591 0.500000 Cs\n0.997044 0.504548 0.000000 Pb\n0.495452 0.002956 0.000000 Pb\n0.202885 0.214283 0.000000 Cl\n0.472672 0.027225 0.500000 Cl\n0.972775 0.527328 0.500000 Cl\n0.291018 0.708982 0.000000 Cl\n0.709049 0.290951 0.000000 Cl\n0.785717 0.797115 0.000000 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Cs-Pb",
"density": 3.934999647269217,
"density_atomic": 0.02653864341690357,
"volume": 376.8090117835707,
"volume_molar": 22.691969085971618,
"formula_full": "Cs2 Pb2 Cl6",
"formula_reduced": "CsPbCl3",
"formula_anonymous": "ABC3",
"energy": -39.16884596,
"energy_per_atom": -3.916884596,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.130000Z",
"spacegroup": 38
},
{
"id": "mp-1226251",
"created_at": "2022-09-04T14:39:17.895312Z",
"structure_string": "Cr4 Ga4 Bi8 O24\n1.0\n0.000081 6.456536 4.622759\n8.387188 -4.842059 -0.000356\n5.591875 3.228405 -4.622867\nCr Ga Bi O\n4 4 8 24\ndirect\n0.581359 0.720909 0.918633 Cr\n0.331343 0.220893 0.668685 Cr\n0.831498 0.221002 0.168495 Cr\n0.081359 0.720891 0.418640 Cr\n0.587765 0.725194 0.412173 Ga\n0.337763 0.225208 0.162189 Ga\n0.087818 0.725183 0.912218 Ga\n0.837815 0.225184 0.662241 Ga\n0.002670 0.001803 0.497369 Bi\n0.752633 0.501784 0.247339 Bi\n0.502614 0.001753 0.997400 Bi\n0.252611 0.501748 0.747425 Bi\n0.998978 0.999315 0.001035 Bi\n0.748915 0.499276 0.751087 Bi\n0.498926 0.999287 0.501036 Bi\n0.248970 0.499330 0.250991 Bi\n0.551930 0.170158 0.175163 O\n0.301959 0.670141 0.925178 O\n0.051930 0.170123 0.675186 O\n0.801882 0.670127 0.425186 O\n0.723226 0.966832 0.346379 O\n0.473227 0.466857 0.096433 O\n0.223223 0.966843 0.846406 O\n0.973174 0.466810 0.596464 O\n0.540051 0.739773 0.163259 O\n0.290046 0.239738 0.913271 O\n0.040015 0.739770 0.663274 O\n0.790075 0.239761 0.413284 O\n0.153036 0.968487 0.275558 O\n0.903030 0.468493 0.025458 O\n0.653061 0.968553 0.775488 O\n0.403072 0.468527 0.525457 O\n0.824656 0.168844 0.947109 O\n0.574639 0.668797 0.697060 O\n0.324664 0.168814 0.447098 O\n0.074586 0.668773 0.197144 O\n0.088600 0.240278 0.211032 O\n0.838631 0.740237 0.961056 O\n0.588646 0.240272 0.711032 O\n0.338604 0.740231 0.461069 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ga",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-Ga-O",
"density": 8.433297243357773,
"density_atomic": 0.07989365513229174,
"volume": 500.66554013289397,
"volume_molar": 7.537695890904292,
"formula_full": "Cr4 Ga4 Bi8 O24",
"formula_reduced": "CrGa(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -278.66467874,
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"total_magnetization": 4.78e-05,
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"updated_at": "2021-11-28T01:34:36.720000Z",
"spacegroup": 146
}
]
}