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{
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{
"id": "mp-1095945",
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"structure_string": "La1 Sn1 Hg2\n1.0\n-6.007849 9.398394 10.886611\n6.007849 -9.398394 10.886611\n6.007849 9.398394 -10.886611\nLa Sn Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Sn\n0.000000 0.237699 0.237699 Hg\n0.000000 0.762301 0.762301 Hg\n",
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{
"id": "mp-1198966",
"created_at": "2022-09-04T14:42:45.623222Z",
"structure_string": "Si6 Ag12 S36 O126\n1.0\n0.000008 -0.000002 -10.667872\n-8.156650 -14.127752 0.000003\n-8.156644 14.127748 0.000009\nSi Ag S O\n6 12 36 126\ndirect\n0.221997 0.666663 0.333332 Si\n0.778003 0.333337 0.666668 Si\n0.729838 0.666663 0.333332 Si\n0.270162 0.333337 0.666668 Si\n0.259093 1.000000 -0.000000 Si\n0.740907 0.000000 0.000000 Si\n0.562802 0.001066 0.361335 Ag\n0.562803 0.638668 0.639732 Ag\n0.562799 0.360266 0.998931 Ag\n0.437198 0.998934 0.638665 Ag\n0.437197 0.361332 0.360268 Ag\n0.437201 0.639734 0.001069 Ag\n0.076568 0.989180 0.304425 Ag\n0.076568 0.695579 0.684758 Ag\n0.076569 0.315240 0.010818 Ag\n0.923432 0.010820 0.695575 Ag\n0.923432 0.304421 0.315242 Ag\n0.923431 0.684760 0.989182 Ag\n0.143436 0.852233 0.503639 S\n0.143436 0.496356 0.348595 S\n0.143436 0.651403 0.147763 S\n0.856564 0.147767 0.496361 S\n0.856564 0.503644 0.651405 S\n0.856564 0.348597 0.852237 S\n0.315058 0.865214 0.376635 S\n0.315058 0.623362 0.488580 S\n0.315058 0.511418 0.134782 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],
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"density": 3.1292286009336463,
"density_atomic": 0.0732116246863443,
"volume": 2458.625945963664,
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"formula_full": "Si6 Ag12 S36 O126",
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{
"id": "mp-1195765",
"created_at": "2022-09-04T14:45:56.550242Z",
"structure_string": "Nd32 Sb8 S60\n1.0\n-7.872141 7.872141 9.917390\n7.872141 -7.872141 9.917390\n7.872141 7.872141 -9.917390\nNd Sb S\n32 8 60\ndirect\n0.416513 0.047273 0.329262 Nd\n0.218011 0.547273 0.630760 Nd\n0.837251 0.666513 0.869240 Nd\n0.337251 0.468011 0.170738 Nd\n0.718011 0.087251 0.670738 Nd\n0.916513 0.587251 0.369240 Nd\n0.797273 0.968011 0.130760 Nd\n0.297273 0.166513 0.829262 Nd\n0.339159 0.165609 0.134355 Nd\n0.531254 0.665609 0.826450 Nd\n0.954804 0.589159 0.673550 Nd\n0.454804 0.781254 0.365645 Nd\n0.031254 0.204804 0.865645 Nd\n0.839159 0.704804 0.173550 Nd\n0.915609 0.281254 0.326450 Nd\n0.415609 0.089159 0.634355 Nd\n0.431406 0.776404 0.070049 Nd\n0.206356 0.276404 0.344998 Nd\n0.111357 0.681406 0.155002 Nd\n0.611357 0.456356 0.429951 Nd\n0.706356 0.361357 0.929951 Nd\n0.931406 0.861357 0.655002 Nd\n0.526404 0.956356 0.844998 Nd\n0.026404 0.181406 0.570049 Nd\n0.149138 0.856611 0.006528 Nd\n0.350083 0.356611 0.707472 Nd\n0.892610 0.399138 0.792528 Nd\n0.392610 0.600083 0.493472 Nd\n0.850083 0.142610 0.993472 Nd\n0.649138 0.642610 0.292528 Nd\n0.606611 0.100083 0.207472 Nd\n0.106611 0.899138 0.506528 Nd\n0.256418 0.868478 0.819741 Sb\n0.548737 0.368478 0.612060 Sb\n0.186677 0.506418 0.887940 Sb\n0.686677 0.798737 0.680259 Sb\n0.048737 0.436677 0.180259 Sb\n0.756418 0.936677 0.387940 Sb\n0.618478 0.298737 0.112060 Sb\n0.118478 0.006418 0.319741 Sb\n0.249291 0.249291 0.000000 S\n0.749291 0.749291 0.000000 S\n0.999291 0.499291 0.500000 S\n0.499291 0.999291 0.500000 S\n0.157921 0.974529 0.890738 S\n0.583791 0.474529 0.816607 S\n0.017183 0.407921 0.683393 S\n0.517183 0.833791 0.609262 S\n0.083791 0.267183 0.109262 S\n0.657921 0.767183 0.183393 S\n0.724529 0.333791 0.316607 S\n0.224529 0.907921 0.390738 S\n0.377315 0.576341 0.853801 S\n0.222540 0.076341 0.199027 S\n0.273513 0.627315 0.300973 S\n0.773513 0.472540 0.646199 S\n0.722540 0.523513 0.146199 S\n0.877315 0.023513 0.800973 S\n0.326341 0.972540 0.699027 S\n0.826341 0.127315 0.353801 S\n0.378706 0.966339 0.093915 S\n0.372424 0.466339 0.587633 S\n0.034792 0.628706 0.912367 S\n0.534792 0.622424 0.406085 S\n0.872424 0.284792 0.906085 S\n0.878706 0.784792 0.412367 S\n0.716339 0.122424 0.087633 S\n0.216339 0.128706 0.593915 S\n0.028423 0.837747 0.112692 S\n0.225055 0.337747 0.809324 S\n0.665731 0.278423 0.690676 S\n0.165731 0.475055 0.387308 S\n0.725055 0.915731 0.887308 S\n0.528423 0.415731 0.190676 S\n0.587747 0.975055 0.309324 S\n0.087747 0.778423 0.612692 S\n0.377379 0.728761 0.695607 S\n0.533154 0.228761 0.351383 S\n0.431771 0.627379 0.148617 S\n0.931771 0.783154 0.804393 S\n0.033154 0.681771 0.304393 S\n0.877379 0.181771 0.648617 S\n0.478761 0.283154 0.851383 S\n0.978761 0.127379 0.195607 S\n0.298925 0.808481 0.176225 S\n0.132256 0.308481 0.509557 S\n0.872700 0.548925 0.990443 S\n0.372700 0.382256 0.323775 S\n0.632256 0.122700 0.823775 S\n0.798925 0.622700 0.490443 S\n0.558481 0.882256 0.009557 S\n0.058481 0.048925 0.676225 S\n0.198767 0.710163 0.832984 S\n0.377179 0.210163 0.511396 S\n0.115783 0.448767 0.988604 S\n0.615783 0.627179 0.667016 S\n0.877179 0.365783 0.167016 S\n0.698767 0.865783 0.488604 S\n0.460163 0.127179 0.011396 S\n0.960163 0.948767 0.332984 S\n",
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"formula_full": "Nd32 Sb8 S60",
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},
{
"id": "mp-580161",
"created_at": "2022-09-04T14:39:33.673489Z",
"structure_string": "Na36 In12 Bi24\n1.0\n9.664025 0.000000 0.000000\n0.000000 13.161990 0.000000\n0.000000 3.088183 19.322813\nNa In Bi\n36 12 24\ndirect\n0.573701 0.020384 0.408969 Na\n0.073701 0.479616 0.591031 Na\n0.927493 0.191285 0.069555 Na\n0.178517 0.071714 0.448137 Na\n0.653921 0.742749 0.388019 Na\n0.183370 0.390059 0.285524 Na\n0.809807 0.914549 0.049988 Na\n0.683370 0.109941 0.714476 Na\n0.926299 0.520384 0.408969 Na\n0.072507 0.808715 0.930445 Na\n0.931143 0.851109 0.237312 Na\n0.346079 0.257251 0.611981 Na\n0.673731 0.074584 0.218323 Na\n0.812600 0.266045 0.880596 Na\n0.068857 0.148891 0.762688 Na\n0.846079 0.242749 0.388019 Na\n0.678517 0.428286 0.551863 Na\n0.572507 0.691285 0.069555 Na\n0.187400 0.733955 0.119404 Na\n0.426299 0.979616 0.591031 Na\n0.190193 0.085451 0.950012 Na\n0.312600 0.233955 0.119404 Na\n0.173731 0.425416 0.781677 Na\n0.316630 0.890059 0.285524 Na\n0.816630 0.609941 0.714476 Na\n0.326269 0.925416 0.781677 Na\n0.568857 0.351109 0.237312 Na\n0.826269 0.574584 0.218323 Na\n0.153921 0.757251 0.611981 Na\n0.427493 0.308715 0.930445 Na\n0.687400 0.766045 0.880596 Na\n0.321483 0.571714 0.448137 Na\n0.821483 0.928286 0.551863 Na\n0.690193 0.414549 0.049988 Na\n0.309807 0.585451 0.950012 Na\n0.431143 0.648891 0.762688 Na\n0.066938 0.449525 0.093956 In\n0.577327 0.385720 0.748609 In\n0.933062 0.550475 0.906044 In\n0.077327 0.114280 0.251391 In\n0.433742 0.283697 0.417166 In\n0.566258 0.716303 0.582834 In\n0.933742 0.216303 0.582834 In\n0.422673 0.614280 0.251391 In\n0.433062 0.949525 0.093956 In\n0.922673 0.885720 0.748609 In\n0.066258 0.783697 0.417166 In\n0.566938 0.050475 0.906044 In\n0.377458 0.153554 0.296215 Bi\n0.402821 0.514914 0.632921 Bi\n0.133113 0.330336 0.469178 Bi\n0.366887 0.830336 0.469178 Bi\n0.101711 0.688959 0.792518 Bi\n0.633113 0.169664 0.530822 Bi\n0.103447 0.354359 0.957328 Bi\n0.122542 0.653554 0.296215 Bi\n0.866887 0.669664 0.530822 Bi\n0.896553 0.645641 0.042672 Bi\n0.898289 0.311041 0.207482 Bi\n0.097179 0.014914 0.632921 Bi\n0.398289 0.188959 0.792518 Bi\n0.396553 0.854359 0.957328 Bi\n0.370666 0.496443 0.124237 Bi\n0.902821 0.985086 0.367079 Bi\n0.877458 0.346446 0.703785 Bi\n0.870666 0.003557 0.875763 Bi\n0.629334 0.503557 0.875763 Bi\n0.603447 0.145641 0.042672 Bi\n0.597179 0.485086 0.367079 Bi\n0.601711 0.811041 0.207482 Bi\n0.622542 0.846446 0.703785 Bi\n0.129334 0.996443 0.124237 Bi\n",
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{
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C\n0.017468 0.035598 0.363356 C\n0.464535 0.152598 0.216459 C\n0.802199 0.561928 0.168010 C\n0.629796 0.610243 0.825379 C\n0.245930 0.632217 0.972354 C\n0.172146 0.965721 0.564538 C\n0.474081 0.342464 0.775261 C\n0.965721 0.172146 0.064538 C\n0.670075 0.503336 0.045084 C\n0.018466 0.147275 0.312099 C\n0.535465 0.847402 0.783541 C\n0.953158 0.866866 0.886131 C\n0.244455 0.454988 0.937324 C\n0.409626 0.617256 0.330997 C\n0.105169 0.587695 0.938561 C\n0.587695 0.105169 0.438561 C\n0.590374 0.382744 0.669003 C\n0.613865 0.505128 0.861610 C\n0.688988 0.110247 0.460391 C\n0.754070 0.367783 0.027646 C\n0.364566 0.431285 0.341498 C\n0.964402 0.982532 0.136644 C\n0.056029 0.120961 0.246518 C\n0.768565 0.944843 0.367646 C\n0.599519 0.757498 0.729196 C\n0.635434 0.568715 0.658502 C\n0.481984 0.468320 0.080796 C\n0.702756 0.282583 0.038626 C\n0.035598 0.017468 0.863356 C\n0.059536 0.224452 0.198908 C\n0.297244 0.717417 0.961374 C\n0.356739 0.002319 0.713242 C\n0.379403 0.065858 0.214710 Cl\n0.824840 0.366055 0.587882 Cl\n0.751410 0.688642 0.004931 Cl\n0.248590 0.311358 0.995069 Cl\n0.697052 0.962910 0.068382 Cl\n0.922178 0.189678 0.887140 Cl\n0.065858 0.379403 0.714710 Cl\n0.688642 0.751410 0.504931 Cl\n0.962910 0.697052 0.568382 Cl\n0.302948 0.037090 0.931618 Cl\n0.453221 0.953181 0.376608 Cl\n0.546779 0.046819 0.623392 Cl\n0.633945 0.175160 0.912118 Cl\n0.810322 0.077822 0.612860 Cl\n0.037090 0.302948 0.431618 Cl\n0.934142 0.620597 0.285290 Cl\n0.953181 0.453221 0.876608 Cl\n0.175160 0.633945 0.412118 Cl\n0.189678 0.922178 0.387140 Cl\n0.311358 0.248590 0.495069 Cl\n0.046819 0.546779 0.123392 Cl\n0.366055 0.824840 0.087882 Cl\n0.620597 0.934142 0.785290 Cl\n0.077822 0.810322 0.112860 Cl\n",
"nsites": 184,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8763731695732895,
"density_atomic": 0.07498997816775722,
"volume": 2453.6612024126825,
"volume_molar": 8.030594096891319,
"formula_full": "C160 Cl24",
"formula_reduced": "C20Cl3",
"formula_anonymous": "A3B20",
"energy": -1490.46355708,
"energy_per_atom": -8.100345418913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1475.72755708,
"band_gap": 1.2382,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.291000Z",
"spacegroup": 15
},
{
"id": "mp-1196369",
"created_at": "2022-09-04T14:45:07.230533Z",
"structure_string": "Y32 Ru8 Br40\n1.0\n11.901119 0.000000 0.000000\n0.000000 11.901119 0.000000\n0.000000 0.000000 17.319776\nY Ru Br\n32 8 40\ndirect\n0.113363 0.886637 0.272709 Y\n0.613363 0.613363 0.772709 Y\n0.386637 0.386637 0.772709 Y\n0.886637 0.113363 0.272709 Y\n0.386637 0.613363 0.227291 Y\n0.886637 0.886637 0.727291 Y\n0.113363 0.113363 0.727291 Y\n0.613363 0.386637 0.227291 Y\n0.130666 0.869334 0.592500 Y\n0.630666 0.630666 0.092500 Y\n0.369334 0.369334 0.092500 Y\n0.869334 0.130666 0.592500 Y\n0.369334 0.630666 0.907500 Y\n0.869334 0.869334 0.407500 Y\n0.130666 0.130666 0.407500 Y\n0.630666 0.369334 0.907500 Y\n0.328805 0.883557 0.423186 Y\n0.828805 0.616443 0.923186 Y\n0.171195 0.383557 0.923186 Y\n0.671195 0.116443 0.423186 Y\n0.171195 0.616443 0.076814 Y\n0.671195 0.883557 0.576814 Y\n0.328805 0.116443 0.576814 Y\n0.828805 0.383557 0.076814 Y\n0.883557 0.328805 0.423186 Y\n0.616443 0.828805 0.923186 Y\n0.383557 0.171195 0.923186 Y\n0.116443 0.671195 0.423186 Y\n0.616443 0.171195 0.076814 Y\n0.883557 0.671195 0.576814 Y\n0.116443 0.328805 0.576814 Y\n0.383557 0.828805 0.076814 Y\n0.103075 0.896925 0.429667 Ru\n0.603075 0.603075 0.929667 Ru\n0.396925 0.396925 0.929667 Ru\n0.896925 0.103075 0.429667 Ru\n0.396925 0.603075 0.070333 Ru\n0.896925 0.896925 0.570333 Ru\n0.103075 0.103075 0.570333 Ru\n0.603075 0.396925 0.070333 Ru\n0.600343 0.876987 0.412519 Br\n0.100343 0.623013 0.912519 Br\n0.899657 0.376987 0.912519 Br\n0.399657 0.123013 0.412519 Br\n0.899657 0.623013 0.087481 Br\n0.399657 0.876987 0.587481 Br\n0.600343 0.123013 0.587481 Br\n0.100343 0.376987 0.087481 Br\n0.876987 0.600343 0.412519 Br\n0.623013 0.100343 0.912519 Br\n0.376987 0.899657 0.912519 Br\n0.123013 0.399657 0.412519 Br\n0.623013 0.899657 0.087481 Br\n0.876987 0.399657 0.587481 Br\n0.123013 0.600343 0.587481 Br\n0.376987 0.100343 0.087481 Br\n0.358545 0.641455 0.409855 Br\n0.858545 0.858545 0.909855 Br\n0.141455 0.141455 0.909855 Br\n0.641455 0.358545 0.409855 Br\n0.141455 0.858545 0.090145 Br\n0.641455 0.641455 0.590145 Br\n0.358545 0.358545 0.590145 Br\n0.858545 0.141455 0.090145 Br\n0.374974 0.625026 0.730936 Br\n0.874974 0.874974 0.230936 Br\n0.125026 0.125026 0.230936 Br\n0.625026 0.374974 0.730936 Br\n0.125026 0.874974 0.769064 Br\n0.625026 0.625026 0.269064 Br\n0.374974 0.374974 0.269064 Br\n0.874974 0.125026 0.769064 Br\n0.366789 0.866789 0.250000 Br\n0.866789 0.633211 0.750000 Br\n0.133211 0.366789 0.750000 Br\n0.633211 0.133211 0.250000 Br\n0.133211 0.633211 0.250000 Br\n0.633211 0.866789 0.750000 Br\n0.366789 0.133211 0.750000 Br\n0.866789 0.366789 0.250000 Br\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Y",
"Ru",
"Br"
],
"chemical_system": "Br-Ru-Y",
"density": 4.636638515102531,
"density_atomic": 0.032611601034081276,
"volume": 2453.114764785535,
"volume_molar": 18.466253017465977,
"formula_full": "Y32 Ru8 Br40",
"formula_reduced": "Y4RuBr5",
"formula_anonymous": "AB4C5",
"energy": -481.39131002,
"energy_per_atom": -6.01739137525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.03131002,
"band_gap": 0.3650000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1502948,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.285000Z",
"spacegroup": 134
}
]
}