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{
"id": "mp-15380",
"created_at": "2022-09-04T14:41:26.862477Z",
"structure_string": "Sb36 Se16 F156\n1.0\n13.739167 0.000000 0.000000\n0.000000 15.970288 -0.618092\n0.000000 0.018832 17.443680\nF Se Sb\n156 16 36\ndirect\n0.478813 0.932883 0.969387 F\n0.978813 0.067117 0.530613 F\n0.521187 0.067117 0.030613 F\n0.021187 0.932883 0.469387 F\n0.671385 0.991386 0.949386 F\n0.171385 0.008614 0.550614 F\n0.328615 0.008614 0.050614 F\n0.828615 0.991386 0.449386 F\n0.517931 0.565532 0.969859 F\n0.017931 0.434468 0.530141 F\n0.482069 0.434468 0.030141 F\n0.982069 0.565532 0.469859 F\n0.321866 0.505618 0.966079 F\n0.821866 0.494382 0.533921 F\n0.678134 0.494382 0.033921 F\n0.178134 0.505618 0.466079 F\n0.564156 0.909872 0.832937 F\n0.064156 0.090128 0.667063 F\n0.435844 0.090128 0.167063 F\n0.935844 0.909872 0.332937 F\n0.555936 0.823842 0.693328 F\n0.055936 0.176158 0.806672 F\n0.444064 0.176158 0.306672 F\n0.944064 0.823842 0.193328 F\n0.490651 0.748734 0.822713 F\n0.990651 0.251266 0.677287 F\n0.509349 0.251266 0.177287 F\n0.009349 0.748734 0.322713 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F\n0.203628 0.638024 0.051867 F\n0.703628 0.361976 0.448133 F\n0.621757 0.171187 0.932354 F\n0.121757 0.828813 0.567646 F\n0.378243 0.828813 0.067646 F\n0.878243 0.171187 0.432354 F\n0.815565 0.193201 0.957470 F\n0.315565 0.806799 0.542530 F\n0.184435 0.806799 0.042530 F\n0.684435 0.193201 0.457470 F\n0.602707 0.339867 0.920540 F\n0.102707 0.660133 0.579460 F\n0.397293 0.660133 0.079460 F\n0.897293 0.339867 0.420540 F\n0.184386 0.310127 0.981115 F\n0.684386 0.689873 0.518885 F\n0.815614 0.689873 0.018885 F\n0.315614 0.310127 0.481115 F\n0.393090 0.162790 0.925719 F\n0.893090 0.837210 0.574281 F\n0.606910 0.837210 0.074281 F\n0.106910 0.162790 0.425719 F\n0.373406 0.331208 0.941112 F\n0.873406 0.668792 0.558888 F\n0.626594 0.668792 0.058888 F\n0.126594 0.331208 0.441112 F\n0.201601 0.140301 0.962737 F\n0.701601 0.859699 0.537263 F\n0.798399 0.859699 0.037263 F\n0.298399 0.140301 0.462737 F\n0.250730 0.240900 0.847128 F\n0.750730 0.759100 0.652872 F\n0.749270 0.759100 0.152872 F\n0.249270 0.240900 0.347128 F\n0.326023 0.230414 0.058415 F\n0.826023 0.769586 0.441585 F\n0.673977 0.769586 0.941585 F\n0.173977 0.230414 0.558415 F\n0.990335 0.827785 0.901177 F\n0.490335 0.172215 0.598823 F\n0.009665 0.172215 0.098823 F\n0.509665 0.827785 0.401177 F\n0.966002 0.684811 0.720970 F\n0.466002 0.315189 0.779030 F\n0.033998 0.315189 0.279030 F\n0.533998 0.684811 0.220970 F\n0.113944 0.731746 0.817308 F\n0.613944 0.268254 0.682692 F\n0.886056 0.268254 0.182692 F\n0.386056 0.731746 0.317308 F\n0.840205 0.779627 0.810275 F\n0.340205 0.220373 0.689725 F\n0.159795 0.220373 0.189725 F\n0.659795 0.779627 0.310275 F\n0.950011 0.663728 0.873836 F\n0.450011 0.336272 0.626164 F\n0.049989 0.336272 0.126164 F\n0.549989 0.663728 0.373836 F\n0.000763 0.851840 0.746986 F\n0.500763 0.148160 0.753014 F\n0.999237 0.148160 0.253014 F\n0.499237 0.851840 0.246986 F\n0.613569 0.987866 0.473511 Se\n0.113569 0.012134 0.026489 Se\n0.386431 0.012134 0.526489 Se\n0.886431 0.987866 0.973511 Se\n0.515537 0.930519 0.565574 Se\n0.015537 0.069481 0.934426 Se\n0.484463 0.069481 0.434426 Se\n0.984463 0.930519 0.065574 Se\n0.595515 0.514263 0.445106 Se\n0.095515 0.485737 0.054894 Se\n0.404485 0.485737 0.554894 Se\n0.904485 0.514263 0.945106 Se\n0.467764 0.596968 0.489268 Se\n0.967764 0.403032 0.010732 Se\n0.532236 0.403032 0.510732 Se\n0.032236 0.596968 0.989268 Se\n0.548409 0.030831 0.910898 Sb\n0.048409 0.969169 0.589102 Sb\n0.451591 0.969169 0.089102 Sb\n0.951591 0.030831 0.410898 Sb\n0.437751 0.465012 0.915855 Sb\n0.937751 0.534988 0.584145 Sb\n0.562249 0.534988 0.084145 Sb\n0.062249 0.465012 0.415855 Sb\n0.623801 0.802787 0.787468 Sb\n0.123801 0.197213 0.712532 Sb\n0.376199 0.197213 0.212532 Sb\n0.876199 0.802787 0.287468 Sb\n0.352372 0.688002 0.793628 Sb\n0.852372 0.311998 0.706372 Sb\n0.647628 0.311998 0.206372 Sb\n0.147628 0.688002 0.293628 Sb\n0.186473 0.467297 0.755480 Sb\n0.686473 0.532703 0.744520 Sb\n0.813527 0.532703 0.244520 Sb\n0.313527 0.467297 0.255480 Sb\n0.774652 0.031163 0.731496 Sb\n0.274652 0.968837 0.768504 Sb\n0.225348 0.968837 0.268504 Sb\n0.725348 0.031163 0.231496 Sb\n0.709393 0.267114 0.939422 Sb\n0.209393 0.732886 0.560578 Sb\n0.290607 0.732886 0.060578 Sb\n0.790607 0.267114 0.439422 Sb\n0.287097 0.235157 0.952535 Sb\n0.787097 0.764843 0.547465 Sb\n0.712903 0.764843 0.047465 Sb\n0.212903 0.235157 0.452535 Sb\n0.978113 0.758256 0.809343 Sb\n0.478113 0.241744 0.690657 Sb\n0.021887 0.241744 0.190657 Sb\n0.521887 0.758256 0.309343 Sb\n",
"nsites": 208,
"nelements": 3,
"elements": [
"F",
"Se",
"Sb"
],
"chemical_system": "F-Sb-Se",
"density": 3.735481531083782,
"density_atomic": 0.05434178848519922,
"volume": 3827.6252180520673,
"volume_molar": 11.08197011520925,
"formula_full": "Sb36 Se16 F156",
"formula_reduced": "Sb9Se4F39",
"formula_anonymous": "A4B9C39",
"energy": -1024.93168621,
"energy_per_atom": -4.927556183701923,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -945.3076862100002,
"band_gap": 1.9267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.841000Z",
"spacegroup": 14
},
{
"id": "mp-1199530",
"created_at": "2022-09-04T14:46:03.172966Z",
"structure_string": "Cu8 H96 C24 S24 I8 N48\n1.0\n14.440857 0.000000 0.000000\n0.000000 14.440857 0.000000\n0.000000 0.000000 14.383368\nCu H C S I N\n8 96 24 24 8 48\ndirect\n0.526337 0.862941 0.328901 Cu\n0.473663 0.137059 0.828901 Cu\n0.362941 0.973663 0.578901 Cu\n0.637059 0.026337 0.078901 Cu\n0.137059 0.473663 0.171099 Cu\n0.862941 0.526337 0.671099 Cu\n0.973663 0.362941 0.421099 Cu\n0.026337 0.637059 0.921099 Cu\n0.744206 0.917143 0.528344 H\n0.255794 0.082857 0.028344 H\n0.417143 0.755794 0.778344 H\n0.582857 0.244206 0.278344 H\n0.082857 0.255794 0.971656 H\n0.917143 0.744206 0.471656 H\n0.755794 0.417143 0.221656 H\n0.244206 0.582857 0.721656 H\n0.680318 0.862581 0.438059 H\n0.319682 0.137419 0.938059 H\n0.362581 0.819682 0.688059 H\n0.637419 0.180318 0.188059 H\n0.137419 0.319682 0.061941 H\n0.862581 0.680318 0.561941 H\n0.819682 0.362581 0.311941 H\n0.180318 0.637419 0.811941 H\n0.672170 0.991250 0.643395 H\n0.327830 0.008750 0.143395 H\n0.491250 0.827830 0.893395 H\n0.508750 0.172170 0.393395 H\n0.008750 0.327830 0.856605 H\n0.991250 0.672170 0.356605 H\n0.827830 0.491250 0.106605 H\n0.172170 0.508750 0.606605 H\n0.550321 0.998529 0.649198 H\n0.449679 0.001471 0.149198 H\n0.498529 0.949679 0.899198 H\n0.501471 0.050321 0.399198 H\n0.001471 0.449679 0.850802 H\n0.998529 0.550321 0.350802 H\n0.949679 0.498529 0.100802 H\n0.050321 0.501471 0.600802 H\n0.348382 0.734489 0.035053 H\n0.651618 0.265511 0.535053 H\n0.234489 0.151618 0.285053 H\n0.765511 0.848382 0.785053 H\n0.265511 0.651618 0.464947 H\n0.734489 0.348382 0.964947 H\n0.151618 0.234489 0.714947 H\n0.848382 0.765511 0.214947 H\n0.273782 0.787395 0.115069 H\n0.726218 0.212605 0.615069 H\n0.287395 0.226218 0.365069 H\n0.712605 0.773782 0.865069 H\n0.212605 0.726218 0.384931 H\n0.787395 0.273782 0.884931 H\n0.226218 0.287395 0.634931 H\n0.773782 0.712605 0.134931 H\n0.500352 0.713160 0.069447 H\n0.499648 0.286840 0.569447 H\n0.213160 0.999648 0.319447 H\n0.786840 0.000352 0.819447 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C\n0.891074 0.153005 0.394908 C\n0.108926 0.846995 0.894908 C\n0.497037 0.906537 0.484367 S\n0.502963 0.093463 0.984367 S\n0.406537 0.002963 0.734367 S\n0.593463 0.997037 0.234367 S\n0.093463 0.502963 0.015633 S\n0.906537 0.497037 0.515633 S\n0.002963 0.406537 0.265633 S\n0.997037 0.593463 0.765633 S\n0.387503 0.826657 0.264482 S\n0.612497 0.173343 0.764482 S\n0.326657 0.112497 0.514482 S\n0.673343 0.887503 0.014482 S\n0.173343 0.612497 0.235518 S\n0.826657 0.387503 0.735518 S\n0.112497 0.326657 0.485518 S\n0.887503 0.673343 0.985518 S\n0.647621 0.758778 0.315185 S\n0.352379 0.241222 0.815185 S\n0.258778 0.852379 0.565185 S\n0.741222 0.147621 0.065185 S\n0.241222 0.352379 0.184815 S\n0.758778 0.647621 0.684815 S\n0.852379 0.258778 0.434815 S\n0.147621 0.741222 0.934815 S\n0.968602 0.864967 0.346252 I\n0.031398 0.135033 0.846252 I\n0.364967 0.531398 0.596252 I\n0.635033 0.468602 0.096252 I\n0.135033 0.031398 0.153748 I\n0.864967 0.968602 0.653748 I\n0.531398 0.364967 0.403748 I\n0.468602 0.635033 0.903748 I\n0.682489 0.905147 0.494684 N\n0.317511 0.094853 0.994684 N\n0.405147 0.817511 0.744684 N\n0.594853 0.182489 0.244684 N\n0.094853 0.317511 0.005316 N\n0.905147 0.682489 0.505316 N\n0.817511 0.405147 0.255316 N\n0.182489 0.594853 0.755316 N\n0.608633 0.976088 0.615823 N\n0.391367 0.023912 0.115823 N\n0.476088 0.891367 0.865823 N\n0.523912 0.108633 0.365823 N\n0.023912 0.391367 0.884177 N\n0.976088 0.608633 0.384177 N\n0.891367 0.476088 0.134177 N\n0.108633 0.523912 0.634177 N\n0.338587 0.767677 0.096902 N\n0.661413 0.232323 0.596902 N\n0.267677 0.161413 0.346902 N\n0.732323 0.838587 0.846902 N\n0.232323 0.661413 0.403098 N\n0.767677 0.338587 0.903098 N\n0.161413 0.267677 0.653098 N\n0.838587 0.732323 0.153098 N\n0.491202 0.744830 0.132553 N\n0.508798 0.255170 0.632553 N\n0.244830 0.008798 0.382553 N\n0.755170 0.991202 0.882553 N\n0.255170 0.508798 0.367447 N\n0.744830 0.491202 0.867447 N\n0.008798 0.244830 0.617447 N\n0.991202 0.755170 0.117447 N\n0.519197 0.633687 0.365596 N\n0.480803 0.366313 0.865596 N\n0.133687 0.980803 0.615596 N\n0.866313 0.019197 0.115596 N\n0.366313 0.480803 0.134404 N\n0.633687 0.519197 0.634404 N\n0.980803 0.133687 0.384404 N\n0.019197 0.866313 0.884404 N\n0.669857 0.586272 0.376015 N\n0.330143 0.413728 0.876015 N\n0.086272 0.830143 0.626015 N\n0.913728 0.169857 0.126015 N\n0.413728 0.330143 0.123985 N\n0.586272 0.669857 0.623985 N\n0.830143 0.086272 0.373985 N\n0.169857 0.913728 0.873985 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-Cu-H-I-N-S",
"density": 1.8548669505079496,
"density_atomic": 0.06934526434722292,
"volume": 2999.483843027989,
"volume_molar": 8.684285533682834,
"formula_full": "Cu8 H96 C24 S24 I8 N48",
"formula_reduced": "CuH12C3S3IN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1174.19890748,
"energy_per_atom": -5.645187055192308,
"energy_above_hull": null,
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"energy_uncorrected": -1141.76690748,
"band_gap": 2.7435,
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"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.763000Z",
"spacegroup": 96
},
{
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{
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{
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{
"id": "mp-1197560",
"created_at": "2022-09-04T14:40:44.119008Z",
"structure_string": "Ga32 Sb28 Te32 Cl116\n1.0\n0.000000 10.896948 0.000000\n16.895745 0.000000 -8.022163\n-16.893439 0.000000 -29.951107\nGa Sb Te Cl\n32 28 32 116\ndirect\n0.753148 0.871526 0.489970 Ga\n0.253148 0.628474 0.010030 Ga\n0.246852 0.128474 0.510030 Ga\n0.746852 0.371526 0.989970 Ga\n0.257209 0.666500 0.223438 Ga\n0.757209 0.833500 0.276562 Ga\n0.742791 0.333500 0.776562 Ga\n0.242791 0.166500 0.723438 Ga\n0.627192 0.476358 0.335937 Ga\n0.127192 0.023642 0.164063 Ga\n0.372808 0.523642 0.664063 Ga\n0.872808 0.976358 0.835937 Ga\n0.759044 0.561812 0.433993 Ga\n0.259044 0.938188 0.066007 Ga\n0.240956 0.438188 0.566007 Ga\n0.740956 0.061812 0.933993 Ga\n0.062918 0.259541 0.082187 Ga\n0.562918 0.240459 0.417813 Ga\n0.937082 0.740460 0.917813 Ga\n0.437082 0.759540 0.582187 Ga\n0.431569 0.267151 0.083176 Ga\n0.931569 0.232849 0.416824 Ga\n0.568431 0.732849 0.916824 Ga\n0.068431 0.767151 0.583176 Ga\n0.243214 0.365735 0.241960 Ga\n0.743214 0.134265 0.258040 Ga\n0.756786 0.634265 0.758040 Ga\n0.256786 0.865735 0.741960 Ga\n0.085845 0.449937 0.333399 Ga\n0.585845 0.050063 0.166601 Ga\n0.914155 0.550063 0.666601 Ga\n0.414155 0.949937 0.833399 Ga\n0.262541 0.870342 0.378502 Sb\n0.762541 0.629658 0.121498 Sb\n0.737459 0.129658 0.621498 Sb\n0.237459 0.370342 0.878502 Sb\n0.069566 0.975970 0.292146 Sb\n0.569566 0.524030 0.207854 Sb\n0.930434 0.024030 0.707854 Sb\n0.430434 0.475970 0.792146 Sb\n0.257083 0.092928 0.380006 Sb\n0.757083 0.407072 0.119994 Sb\n0.742917 0.907072 0.619994 Sb\n0.242917 0.592928 0.880006 Sb\n0.439335 0.981124 0.290197 Sb\n0.939335 0.518876 0.209803 Sb\n0.560665 0.018876 0.709803 Sb\n0.060665 0.481124 0.790197 Sb\n0.445125 0.726737 0.449237 Sb\n0.945125 0.773263 0.050763 Sb\n0.554875 0.273263 0.550763 Sb\n0.054875 0.226737 0.949237 Sb\n0.254865 0.654639 0.351124 Sb\n0.754865 0.845361 0.148876 Sb\n0.745135 0.345361 0.648876 Sb\n0.245135 0.154639 0.851124 Sb\n0.066071 0.729963 0.449438 Sb\n0.566071 0.770037 0.050562 Sb\n0.933929 0.270037 0.550562 Sb\n0.433929 0.229963 0.949438 Sb\n0.258935 0.863436 0.292111 Te\n0.758935 0.636564 0.207889 Te\n0.741065 0.136564 0.707889 Te\n0.241065 0.363436 0.792111 Te\n0.250080 0.090688 0.293922 Te\n0.750080 0.409312 0.206078 Te\n0.749920 0.909312 0.706078 Te\n0.249920 0.590688 0.793922 Te\n0.056083 0.991227 0.375177 Te\n0.556083 0.508773 0.124823 Te\n0.943917 0.008773 0.624823 Te\n0.443917 0.491227 0.875177 Te\n0.464078 0.994857 0.372293 Te\n0.964078 0.505143 0.127707 Te\n0.535922 0.005143 0.627707 Te\n0.035922 0.494857 0.872293 Te\n0.455845 0.755247 0.366623 Te\n0.955845 0.744753 0.133377 Te\n0.544155 0.244753 0.633377 Te\n0.044155 0.255247 0.866623 Te\n0.252478 0.618495 0.432499 Te\n0.752478 0.881505 0.067501 Te\n0.747522 0.381505 0.567501 Te\n0.247522 0.118495 0.932499 Te\n0.257729 0.827903 0.470363 Te\n0.757729 0.672097 0.029637 Te\n0.742271 0.172097 0.529637 Te\n0.242271 0.327903 0.970363 Te\n0.062358 0.759902 0.366415 Te\n0.562358 0.740098 0.133585 Te\n0.937642 0.240098 0.633585 Te\n0.437642 0.259902 0.866415 Te\n0.754927 0.770498 0.517101 Cl\n0.254927 0.729502 0.982899 Cl\n0.245073 0.229502 0.482899 Cl\n0.745073 0.270498 0.017101 Cl\n0.918036 0.880722 0.452276 Cl\n0.418036 0.619278 0.047724 Cl\n0.081964 0.119278 0.547724 Cl\n0.581964 0.380722 0.952276 Cl\n0.590551 0.878758 0.451083 Cl\n0.090551 0.621242 0.048917 Cl\n0.409449 0.121242 0.548917 Cl\n0.909449 0.378758 0.951083 Cl\n0.748644 0.965802 0.533315 Cl\n0.248644 0.534198 0.966685 Cl\n0.251356 0.034198 0.466685 Cl\n0.751356 0.465802 0.033315 Cl\n0.418140 0.662385 0.262666 Cl\n0.918140 0.837615 0.237334 Cl\n0.581860 0.337615 0.737334 Cl\n0.081860 0.162385 0.762666 Cl\n0.263895 0.760925 0.190307 Cl\n0.763895 0.739075 0.309693 Cl\n0.736105 0.239075 0.809693 Cl\n0.236105 0.260925 0.690307 Cl\n0.256753 0.567914 0.183726 Cl\n0.756753 0.932086 0.316274 Cl\n0.743247 0.432086 0.816274 Cl\n0.243247 0.067914 0.683726 Cl\n0.091160 0.667197 0.260332 Cl\n0.591160 0.832803 0.239668 Cl\n0.908840 0.332803 0.739668 Cl\n0.408840 0.167197 0.760332 Cl\n0.756831 0.460423 0.387962 Cl\n0.256831 0.039577 0.112038 Cl\n0.243169 0.539577 0.612038 Cl\n0.743169 0.960423 0.887962 Cl\n0.719987 0.545024 0.295398 Cl\n0.219987 0.954976 0.204602 Cl\n0.280013 0.454976 0.704602 Cl\n0.780013 0.045024 0.795398 Cl\n0.472797 0.534999 0.364138 Cl\n0.972797 0.965001 0.135862 Cl\n0.527203 0.465001 0.635862 Cl\n0.027203 0.034999 0.864138 Cl\n0.583521 0.373673 0.307313 Cl\n0.083521 0.126327 0.192687 Cl\n0.416479 0.626327 0.692687 Cl\n0.916479 0.873673 0.807313 Cl\n0.751830 0.659156 0.402532 Cl\n0.251830 0.840844 0.097468 Cl\n0.248170 0.340844 0.597468 Cl\n0.748170 0.159156 0.902532 Cl\n0.599780 0.550360 0.470433 Cl\n0.099780 0.949640 0.029567 Cl\n0.400220 0.449640 0.529567 Cl\n0.900220 0.050360 0.970433 Cl\n0.936077 0.549276 0.461591 Cl\n0.436077 0.950724 0.038409 Cl\n0.063923 0.450724 0.538409 Cl\n0.563923 0.049276 0.961591 Cl\n0.246431 0.265762 0.118198 Cl\n0.746431 0.234238 0.381802 Cl\n0.753569 0.734238 0.881802 Cl\n0.253569 0.765762 0.618198 Cl\n0.046106 0.360805 0.054743 Cl\n0.546106 0.139195 0.445257 Cl\n0.953894 0.639195 0.945257 Cl\n0.453894 0.860805 0.554743 Cl\n0.082176 0.167340 0.040349 Cl\n0.582176 0.332660 0.459651 Cl\n0.917824 0.832660 0.959651 Cl\n0.417824 0.667340 0.540349 Cl\n0.921452 0.249988 0.125932 Cl\n0.421452 0.250012 0.374068 Cl\n0.078548 0.750012 0.874068 Cl\n0.578548 0.749988 0.625932 Cl\n0.567815 0.267768 0.129606 Cl\n0.067815 0.232232 0.370394 Cl\n0.432185 0.732232 0.870394 Cl\n0.932185 0.767768 0.629606 Cl\n0.429423 0.172454 0.042699 Cl\n0.929423 0.327546 0.457301 Cl\n0.570577 0.827546 0.957301 Cl\n0.070577 0.672454 0.542699 Cl\n0.438341 0.366999 0.054306 Cl\n0.938341 0.133001 0.445694 Cl\n0.561659 0.633001 0.945694 Cl\n0.061659 0.866999 0.554306 Cl\n0.226303 0.471712 0.281637 Cl\n0.726303 0.028288 0.218363 Cl\n0.773697 0.528288 0.718363 Cl\n0.273697 0.971712 0.781637 Cl\n0.082395 0.363768 0.203332 Cl\n0.582395 0.136232 0.296668 Cl\n0.917605 0.636232 0.796668 Cl\n0.417605 0.863768 0.703332 Cl\n0.407953 0.377117 0.206069 Cl\n0.907953 0.122883 0.293931 Cl\n0.592047 0.622883 0.793931 Cl\n0.092047 0.877117 0.706069 Cl\n0.253526 0.281586 0.281192 Cl\n0.753526 0.218414 0.218808 Cl\n0.746474 0.718414 0.718808 Cl\n0.246474 0.781586 0.781192 Cl\n0.016517 0.560624 0.346805 Cl\n0.516517 0.939376 0.153195 Cl\n0.983483 0.439376 0.653195 Cl\n0.483483 0.060624 0.846805 Cl\n0.948451 0.382162 0.304818 Cl\n0.448451 0.117838 0.195182 Cl\n0.051549 0.617838 0.695182 Cl\n0.551549 0.882162 0.804818 Cl\n0.192890 0.417180 0.381091 Cl\n0.692890 0.082820 0.118909 Cl\n0.807110 0.582820 0.618909 Cl\n0.307110 0.917180 0.881091 Cl\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Ga",
"Sb",
"Te",
"Cl"
],
"chemical_system": "Cl-Ga-Sb-Te",
"density": 3.2863748540821387,
"density_atomic": 0.029751963690190876,
"volume": 6991.135179039524,
"volume_molar": 20.24115390402107,
"formula_full": "Ga32 Sb28 Te32 Cl116",
"formula_reduced": "Ga8Sb7Te8Cl29",
"formula_anonymous": "A7B8C8D29",
"energy": -786.0791190699999,
"energy_per_atom": -3.7792265339903843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -701.35111907,
"band_gap": 1.4718999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.605000Z",
"spacegroup": 14
},
{
"id": "mp-1202441",
"created_at": "2022-09-04T14:43:07.328578Z",
"structure_string": "Cr4 Ni4 H128 N26 Cl22 O24\n1.0\n-10.347155 -10.347155 0.000000\n-10.347155 -0.000000 -10.347155\n0.000000 -10.347155 -10.347155\nCr Ni H N Cl O\n4 4 128 26 22 24\ndirect\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n-0.000000 0.500000 -0.000000 Ni\n-0.000000 0.000000 -0.000000 Ni\n0.170019 0.340198 0.569828 H\n0.569828 0.419954 0.170019 H\n0.419954 0.569828 0.340198 H\n0.340198 0.170019 0.419954 H\n0.340198 0.569828 0.170019 H\n0.419954 0.170019 0.569828 H\n0.569828 0.340198 0.419954 H\n0.170019 0.419954 0.340198 H\n0.569828 0.170019 0.340198 H\n0.170019 0.569828 0.419954 H\n0.340198 0.419954 0.569828 H\n0.419954 0.340198 0.170019 H\n0.829981 0.659802 0.430172 H\n0.430172 0.580046 0.829981 H\n0.580046 0.430172 0.659802 H\n0.659802 0.829981 0.580046 H\n0.659802 0.430172 0.829981 H\n0.580046 0.829981 0.430172 H\n0.430172 0.659802 0.580046 H\n0.829981 0.580046 0.659802 H\n0.430172 0.829981 0.659802 H\n0.829981 0.430172 0.580046 H\n0.659802 0.580046 0.430172 H\n0.580046 0.659802 0.829981 H\n0.127207 0.447129 0.610964 H\n0.610964 0.314699 0.127207 H\n0.314699 0.610964 0.447129 H\n0.447129 0.127207 0.314699 H\n0.447129 0.610964 0.127207 H\n0.314699 0.127207 0.610964 H\n0.610964 0.447129 0.314699 H\n0.127207 0.314699 0.447129 H\n0.610964 0.127207 0.447129 H\n0.127207 0.610964 0.314699 H\n0.447129 0.314699 0.610964 H\n0.314699 0.447129 0.127207 H\n0.872793 0.552871 0.389036 H\n0.389036 0.685301 0.872793 H\n0.685301 0.389036 0.552871 H\n0.552871 0.872793 0.685301 H\n0.552871 0.389036 0.872793 H\n0.685301 0.872793 0.389036 H\n0.389036 0.552871 0.685301 H\n0.872793 0.685301 0.552871 H\n0.389036 0.872793 0.552871 H\n0.872793 0.389036 0.685301 H\n0.552871 0.685301 0.389036 H\n0.685301 0.552871 0.872793 H\n0.059146 0.356442 0.681765 H\n0.681765 0.402647 0.059146 H\n0.402647 0.681765 0.356442 H\n0.356442 0.059146 0.402647 H\n0.356442 0.681765 0.059146 H\n0.402647 0.059146 0.681765 H\n0.681765 0.356442 0.402647 H\n0.059146 0.402647 0.356442 H\n0.681765 0.059146 0.356442 H\n0.059146 0.681765 0.402647 H\n0.356442 0.402647 0.681765 H\n0.402647 0.356442 0.059146 H\n0.940854 0.643558 0.318235 H\n0.318235 0.597353 0.940854 H\n0.597353 0.318235 0.643558 H\n0.643558 0.940854 0.597353 H\n0.643558 0.318235 0.940854 H\n0.597353 0.940854 0.318235 H\n0.318235 0.643558 0.597353 H\n0.940854 0.597353 0.643558 H\n0.318235 0.940854 0.643558 H\n0.940854 0.318235 0.597353 H\n0.643558 0.597353 0.318235 H\n0.597353 0.643558 0.940854 H\n0.410081 0.956775 0.907846 H\n0.907846 0.225298 0.410081 H\n0.225298 0.907846 0.956775 H\n0.956775 0.410081 0.225298 H\n0.956775 0.907846 0.410081 H\n0.225298 0.410081 0.907846 H\n0.907846 0.956775 0.225298 H\n0.410081 0.225298 0.956775 H\n0.907846 0.410081 0.956775 H\n0.410081 0.907846 0.225298 H\n0.956775 0.225298 0.907846 H\n0.225298 0.956775 0.410081 H\n0.589919 0.043225 0.092154 H\n0.092154 0.774702 0.589919 H\n0.774702 0.092154 0.043225 H\n0.043225 0.589919 0.774702 H\n0.043225 0.092154 0.589919 H\n0.774702 0.589919 0.092154 H\n0.092154 0.043225 0.774702 H\n0.589919 0.774702 0.043225 H\n0.092154 0.589919 0.043225 H\n0.589919 0.092154 0.774702 H\n0.043225 0.774702 0.092154 H\n0.774702 0.043225 0.589919 H\n0.347219 0.086878 0.892948 H\n0.892948 0.172955 0.347219 H\n0.172955 0.892948 0.086878 H\n0.086878 0.347219 0.172955 H\n0.086878 0.892948 0.347219 H\n0.172955 0.347219 0.892948 H\n0.892948 0.086878 0.172955 H\n0.347219 0.172955 0.086878 H\n0.892948 0.347219 0.086878 H\n0.347219 0.892948 0.172955 H\n0.086878 0.172955 0.892948 H\n0.172955 0.086878 0.347219 H\n0.652781 0.913122 0.107052 H\n0.107052 0.827045 0.652781 H\n0.827045 0.107052 0.913122 H\n0.913122 0.652781 0.827045 H\n0.913122 0.107052 0.652781 H\n0.827045 0.652781 0.107052 H\n0.107052 0.913122 0.827045 H\n0.652781 0.827045 0.913122 H\n0.107052 0.652781 0.913122 H\n0.652781 0.107052 0.827045 H\n0.913122 0.827045 0.107052 H\n0.827045 0.913122 0.652781 H\n0.153945 0.153945 0.038166 H\n0.038166 0.153945 0.153945 H\n0.153945 0.038166 0.153945 H\n0.153945 0.153945 0.153945 H\n0.846055 0.846055 0.961834 H\n0.961834 0.846055 0.846055 H\n0.846055 0.961834 0.846055 H\n0.846055 0.846055 0.846055 H\n0.100807 0.398870 0.602611 N\n0.602611 0.397712 0.100807 N\n0.397712 0.602611 0.398870 N\n0.398870 0.100807 0.397712 N\n0.398870 0.602611 0.100807 N\n0.397712 0.100807 0.602611 N\n0.602611 0.398870 0.397712 N\n0.100807 0.397712 0.398870 N\n0.602611 0.100807 0.398870 N\n0.100807 0.602611 0.397712 N\n0.398870 0.397712 0.602611 N\n0.397712 0.398870 0.100807 N\n0.899193 0.601130 0.397389 N\n0.397389 0.602288 0.899193 N\n0.602288 0.397389 0.601130 N\n0.601130 0.899193 0.602288 N\n0.601130 0.397389 0.899193 N\n0.602288 0.899193 0.397389 N\n0.397389 0.601130 0.602288 N\n0.899193 0.602288 0.601130 N\n0.397389 0.899193 0.601130 N\n0.899193 0.397389 0.602288 N\n0.601130 0.602288 0.397389 N\n0.602288 0.601130 0.899193 N\n0.125000 0.125000 0.125000 N\n0.875000 0.875000 0.875000 N\n0.224267 0.224267 0.827199 Cl\n0.827199 0.224267 0.224267 Cl\n0.224267 0.827199 0.224267 Cl\n0.224267 0.224267 0.224267 Cl\n0.775733 0.775733 0.172801 Cl\n0.172801 0.775733 0.775733 Cl\n0.775733 0.172801 0.775733 Cl\n0.775733 0.775733 0.775733 Cl\n0.850545 0.399455 0.850545 Cl\n0.399455 0.850545 0.399455 Cl\n0.399455 0.850545 0.850545 Cl\n0.850545 0.399455 0.399455 Cl\n0.850545 0.850545 0.399455 Cl\n0.399455 0.399455 0.850545 Cl\n0.149455 0.600545 0.149455 Cl\n0.600545 0.149455 0.600545 Cl\n0.600545 0.149455 0.149455 Cl\n0.149455 0.600545 0.600545 Cl\n0.149455 0.149455 0.600545 Cl\n0.600545 0.600545 0.149455 Cl\n0.625000 0.625000 0.625000 Cl\n0.375000 0.375000 0.375000 Cl\n0.398731 0.016674 0.929054 O\n0.929054 0.155541 0.398731 O\n0.155541 0.929054 0.016674 O\n0.016674 0.398731 0.155541 O\n0.016674 0.929054 0.398731 O\n0.155541 0.398731 0.929054 O\n0.929054 0.016674 0.155541 O\n0.398731 0.155541 0.016674 O\n0.929054 0.398731 0.016674 O\n0.398731 0.929054 0.155541 O\n0.016674 0.155541 0.929054 O\n0.155541 0.016674 0.398731 O\n0.601269 0.983326 0.070946 O\n0.070946 0.844459 0.601269 O\n0.844459 0.070946 0.983326 O\n0.983326 0.601269 0.844459 O\n0.983326 0.070946 0.601269 O\n0.844459 0.601269 0.070946 O\n0.070946 0.983326 0.844459 O\n0.601269 0.844459 0.983326 O\n0.070946 0.601269 0.983326 O\n0.601269 0.070946 0.844459 O\n0.983326 0.844459 0.070946 O\n0.844459 0.983326 0.601269 O\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cr",
"Ni",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-N-Ni-O",
"density": 1.5738193318445821,
"density_atomic": 0.09387943663216358,
"volume": 2215.607671517898,
"volume_molar": 6.4147602244310695,
"formula_full": "Cr4 Ni4 H128 N26 Cl22 O24",
"formula_reduced": "Cr2Ni2H64N13Cl11O12",
"formula_anonymous": "A2B2C11D12E13F64",
"energy": -1062.50436038,
"energy_per_atom": -5.108194040288462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1004.9623603799998,
"band_gap": 3.7261,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9999988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.197000Z",
"spacegroup": 203
},
{
"id": "mp-1197738",
"created_at": "2022-09-04T14:47:02.975001Z",
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"updated_at": "2021-11-28T01:37:50.528000Z",
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{
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},
{
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N\n0.340606 0.447810 0.382976 N\n0.659394 0.552190 0.882976 N\n0.947810 0.159394 0.632976 N\n0.052190 0.840606 0.132976 N\n0.552190 0.659394 0.117024 N\n0.447810 0.340606 0.617024 N\n0.159394 0.947810 0.367024 N\n0.840606 0.052190 0.867024 N\n0.531841 0.350033 0.910534 Cl\n0.468159 0.649967 0.410534 Cl\n0.850033 0.968159 0.160534 Cl\n0.149967 0.031841 0.660534 Cl\n0.649967 0.468159 0.589466 Cl\n0.350033 0.531841 0.089466 Cl\n0.968159 0.850033 0.839466 Cl\n0.031841 0.149967 0.339466 Cl\n",
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"elements": [
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"updated_at": "2021-11-28T01:39:49.216000Z",
"spacegroup": 96
},
{
"id": "mp-1196799",
"created_at": "2022-09-04T14:41:36.205129Z",
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"elements": [
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],
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"density": 2.1682163632738534,
"density_atomic": 0.09863084341185122,
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"formula_full": "H96 Rh8 N32 Cl12 O60",
"formula_reduced": "H24Rh2N8(ClO5)3",
"formula_anonymous": "A2B3C8D15E24",
"energy": -1064.48276046,
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"updated_at": "2021-11-28T01:35:29.604000Z",
"spacegroup": 14
}
]
}