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{
"id": "mp-558675",
"created_at": "2022-09-04T14:39:19.792962Z",
"structure_string": "Sb8 Te12 Mo4 C16 O16 F48\n1.0\n8.585744 0.000000 0.000000\n0.000000 14.866453 0.000000\n0.000000 0.000000 15.603405\nSb Te Mo C O F\n8 12 4 16 16 48\ndirect\n0.750000 0.443568 0.344366 Sb\n0.750000 0.056432 0.844366 Sb\n0.250000 0.943568 0.155634 Sb\n0.750000 0.746677 0.537902 Sb\n0.750000 0.753323 0.037902 Sb\n0.250000 0.556432 0.655634 Sb\n0.250000 0.246677 0.962098 Sb\n0.250000 0.253323 0.462098 Sb\n0.750000 0.445011 0.628657 Te\n0.088676 0.688431 0.284808 Te\n0.411324 0.811569 0.784808 Te\n0.588676 0.311569 0.715192 Te\n0.750000 0.054989 0.128657 Te\n0.411324 0.688431 0.284808 Te\n0.911324 0.311569 0.715192 Te\n0.911324 0.188431 0.215192 Te\n0.088676 0.811569 0.784808 Te\n0.250000 0.945011 0.871343 Te\n0.250000 0.554989 0.371343 Te\n0.588676 0.188431 0.215192 Te\n0.750000 0.445156 0.813144 Mo\n0.250000 0.945156 0.686856 Mo\n0.250000 0.554844 0.186856 Mo\n0.750000 0.054844 0.313144 Mo\n0.546945 0.014025 0.369436 C\n0.453055 0.514025 0.130564 C\n0.250000 0.081172 0.701612 C\n0.250000 0.621754 0.070049 C\n0.750000 0.581172 0.798388 C\n0.750000 0.918828 0.298388 C\n0.046945 0.514025 0.130564 C\n0.250000 0.418828 0.201612 C\n0.546945 0.485975 0.869436 C\n0.953055 0.014025 0.369436 C\n0.453055 0.985975 0.630564 C\n0.046945 0.985975 0.630564 C\n0.750000 0.121754 0.429951 C\n0.250000 0.878246 0.570049 C\n0.953055 0.485975 0.869436 C\n0.750000 0.378246 0.929951 C\n0.435285 0.508765 0.904164 O\n0.250000 0.843326 0.504311 O\n0.750000 0.156674 0.495689 O\n0.935285 0.491235 0.095836 O\n0.935285 0.008765 0.595836 O\n0.564715 0.491235 0.095836 O\n0.750000 0.658516 0.791284 O\n0.250000 0.158516 0.708716 O\n0.750000 0.343326 0.995689 O\n0.435285 0.991235 0.404164 O\n0.064715 0.508765 0.904164 O\n0.750000 0.841484 0.291284 O\n0.064715 0.991235 0.404164 O\n0.564715 0.008765 0.595836 O\n0.250000 0.656674 0.004311 O\n0.250000 0.341484 0.208716 O\n0.593176 0.106144 0.769488 F\n0.591320 0.786721 0.957294 F\n0.250000 0.665297 0.590581 F\n0.908680 0.786721 0.957294 F\n0.406824 0.606144 0.730512 F\n0.093176 0.606144 0.730512 F\n0.250000 0.126144 0.915458 F\n0.750000 0.945977 0.779411 F\n0.911045 0.007262 0.915992 F\n0.408680 0.286721 0.542706 F\n0.088955 0.507262 0.584008 F\n0.250000 0.373856 0.415458 F\n0.750000 0.626144 0.584542 F\n0.250000 0.445977 0.720589 F\n0.911045 0.492738 0.415992 F\n0.250000 0.133368 0.507211 F\n0.091320 0.213279 0.042706 F\n0.588955 0.007262 0.915992 F\n0.408680 0.213279 0.042706 F\n0.406824 0.893856 0.230512 F\n0.093176 0.893856 0.230512 F\n0.906824 0.106144 0.769488 F\n0.750000 0.334703 0.409419 F\n0.091320 0.286721 0.542706 F\n0.250000 0.834703 0.090581 F\n0.250000 0.054023 0.220589 F\n0.592544 0.780145 0.620167 F\n0.906824 0.393856 0.269488 F\n0.908680 0.713279 0.457294 F\n0.250000 0.366632 0.007211 F\n0.907456 0.719855 0.120167 F\n0.750000 0.165297 0.909419 F\n0.907456 0.780145 0.620167 F\n0.407456 0.280145 0.879833 F\n0.088955 0.992738 0.084008 F\n0.092544 0.219855 0.379833 F\n0.593176 0.393856 0.269488 F\n0.592544 0.719855 0.120167 F\n0.750000 0.873856 0.084542 F\n0.750000 0.554023 0.279411 F\n0.411045 0.992738 0.084008 F\n0.750000 0.866632 0.492789 F\n0.588955 0.492738 0.415992 F\n0.407456 0.219855 0.379833 F\n0.750000 0.633368 0.992789 F\n0.411045 0.507262 0.584008 F\n0.092544 0.280145 0.879833 F\n0.591320 0.713279 0.457294 F\n",
"nsites": 104,
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"elements": [
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"Te",
"Mo",
"C",
"O",
"F"
],
"chemical_system": "C-F-Mo-O-Sb-Te",
"density": 3.5427778574233066,
"density_atomic": 0.05221901324703566,
"volume": 1991.611743178694,
"volume_molar": 11.53246755451064,
"formula_full": "Sb8 Te12 Mo4 C16 O16 F48",
"formula_reduced": "Sb2Te3MoC4(OF3)4",
"formula_anonymous": "AB2C3D4E4F12",
"energy": -621.4327109799999,
"energy_per_atom": -5.975314528653845,
"energy_above_hull": null,
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"energy_uncorrected": -570.39271098,
"band_gap": 2.0766,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.303000Z",
"spacegroup": 62
},
{
"id": "mp-1201099",
"created_at": "2022-09-04T14:46:19.559530Z",
"structure_string": "Sb8 Te12 H8 C4 N8 Cl72\n1.0\n13.221406 0.000000 0.000000\n0.000000 16.001700 0.000000\n0.000000 5.129314 15.426937\nSb Te H C N Cl\n8 12 8 4 8 72\ndirect\n0.421312 0.910058 0.362959 Sb\n0.921312 0.089942 0.137041 Sb\n0.578688 0.089942 0.637041 Sb\n0.078688 0.910058 0.862959 Sb\n0.712004 0.575257 0.426394 Sb\n0.212004 0.424743 0.073606 Sb\n0.287996 0.424743 0.573606 Sb\n0.787996 0.575257 0.926394 Sb\n0.596014 0.697186 0.107196 Te\n0.096014 0.302814 0.392804 Te\n0.403986 0.302814 0.892804 Te\n0.903986 0.697186 0.607196 Te\n0.407717 0.744355 0.249596 Te\n0.907717 0.255645 0.250404 Te\n0.592283 0.255645 0.750404 Te\n0.092283 0.744355 0.749596 Te\n0.610779 0.863696 0.219056 Te\n0.110779 0.136304 0.280944 Te\n0.389221 0.136304 0.780944 Te\n0.889221 0.863696 0.719056 Te\n0.077535 0.676495 0.160996 H\n0.577535 0.323505 0.339004 H\n0.922465 0.323505 0.839004 H\n0.422465 0.676495 0.660996 H\n0.986991 0.617862 0.243075 H\n0.486991 0.382138 0.256925 H\n0.013009 0.382138 0.756925 H\n0.513009 0.617862 0.743075 H\n0.050277 0.664515 0.227099 C\n0.550277 0.335485 0.272901 C\n0.949723 0.335485 0.772901 C\n0.449723 0.664515 0.727099 C\n0.542772 0.763410 0.184306 N\n0.042772 0.236590 0.315694 N\n0.457228 0.236590 0.815694 N\n0.957228 0.763410 0.684306 N\n0.475422 0.844361 0.278583 N\n0.975422 0.155639 0.221417 N\n0.524578 0.155639 0.721417 N\n0.024578 0.844361 0.778583 N\n0.518091 0.781351 0.978785 Cl\n0.018091 0.218649 0.521215 Cl\n0.481909 0.218649 0.021215 Cl\n0.981909 0.781351 0.478785 Cl\n0.735503 0.805520 0.090850 Cl\n0.235503 0.194480 0.409150 Cl\n0.264497 0.194480 0.909150 Cl\n0.764497 0.805520 0.590850 Cl\n0.433197 0.613554 0.159221 Cl\n0.933197 0.386446 0.340779 Cl\n0.566803 0.386446 0.840779 Cl\n0.066803 0.613554 0.659221 Cl\n0.307184 0.827424 0.133616 Cl\n0.807184 0.172576 0.366384 Cl\n0.692816 0.172576 0.866384 Cl\n0.192816 0.827424 0.633616 Cl\n0.564353 0.982097 0.097156 Cl\n0.064353 0.017903 0.402844 Cl\n0.435647 0.017903 0.902844 Cl\n0.935647 0.982097 0.597156 Cl\n0.487662 0.797467 0.483989 Cl\n0.987662 0.202533 0.016011 Cl\n0.512338 0.202533 0.516011 Cl\n0.012338 0.797467 0.983989 Cl\n0.270554 0.821552 0.364357 Cl\n0.770554 0.178448 0.135643 Cl\n0.729446 0.178448 0.635643 Cl\n0.229446 0.821552 0.864357 Cl\n0.354712 0.026534 0.242272 Cl\n0.854712 0.973466 0.257728 Cl\n0.645288 0.973466 0.757728 Cl\n0.145288 0.026534 0.742272 Cl\n0.590130 0.978671 0.331490 Cl\n0.090130 0.021329 0.168510 Cl\n0.409870 0.021329 0.668510 Cl\n0.909870 0.978671 0.831490 Cl\n0.361360 0.986642 0.456177 Cl\n0.861360 0.013358 0.043823 Cl\n0.638640 0.013358 0.543823 Cl\n0.138640 0.986642 0.956177 Cl\n0.676062 0.575202 0.571452 Cl\n0.176062 0.424798 0.928548 Cl\n0.323938 0.424798 0.428548 Cl\n0.823938 0.575202 0.071452 Cl\n0.889805 0.566421 0.458997 Cl\n0.389805 0.433579 0.041003 Cl\n0.110195 0.433579 0.541003 Cl\n0.610195 0.566421 0.958997 Cl\n0.726016 0.736932 0.380937 Cl\n0.226016 0.263068 0.119063 Cl\n0.273984 0.263068 0.619063 Cl\n0.773984 0.736932 0.880937 Cl\n0.747342 0.583527 0.277071 Cl\n0.247342 0.416473 0.222929 Cl\n0.252658 0.416473 0.722929 Cl\n0.752658 0.583527 0.777071 Cl\n0.531854 0.591163 0.391910 Cl\n0.031854 0.408837 0.108090 Cl\n0.468146 0.408837 0.608090 Cl\n0.968146 0.591163 0.891910 Cl\n0.697959 0.419428 0.467803 Cl\n0.197959 0.580572 0.032197 Cl\n0.302041 0.580572 0.532197 Cl\n0.802041 0.419428 0.967803 Cl\n0.151537 0.615989 0.298970 Cl\n0.651537 0.384011 0.201030 Cl\n0.848463 0.384011 0.701030 Cl\n0.348463 0.615989 0.798970 Cl\n0.008812 0.765378 0.238402 Cl\n0.508812 0.234622 0.261598 Cl\n0.991188 0.234622 0.761598 Cl\n0.491188 0.765378 0.738402 Cl\n",
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"elements": [
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],
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"volume_molar": 17.549160718080504,
"formula_full": "Sb8 Te12 H8 C4 N8 Cl72",
"formula_reduced": "Sb2Te3H2C(NCl9)2",
"formula_anonymous": "AB2C2D2E3F18",
"energy": -428.79854471,
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"updated_at": "2021-11-28T01:37:26.656000Z",
"spacegroup": 14
},
{
"id": "mp-650524",
"created_at": "2022-09-04T14:43:15.743616Z",
"structure_string": "Sb12 S8 Xe4 N4 O16 F72\n1.0\n10.836382 0.000000 0.000000\n0.000000 10.511351 0.000000\n0.000000 5.806313 17.605110\nSb S Xe N O F\n12 8 4 4 16 72\ndirect\n0.739325 0.086497 0.459738 Sb\n0.289215 0.360527 0.612537 Sb\n0.710785 0.639473 0.387463 Sb\n0.260675 0.913503 0.540262 Sb\n0.210785 0.360527 0.112537 Sb\n0.425136 0.033472 0.194848 Sb\n0.925136 0.966528 0.305152 Sb\n0.574864 0.966528 0.805152 Sb\n0.239325 0.913503 0.040262 Sb\n0.789215 0.639473 0.887463 Sb\n0.760675 0.086497 0.959738 Sb\n0.074864 0.033472 0.694848 Sb\n0.745865 0.393354 0.663673 S\n0.364684 0.341738 0.345751 S\n0.754135 0.393354 0.163673 S\n0.245865 0.606646 0.836327 S\n0.254135 0.606646 0.336327 S\n0.635316 0.658262 0.654249 S\n0.135316 0.341738 0.845751 S\n0.864684 0.658262 0.154249 S\n0.069995 0.333703 0.382261 Xe\n0.569995 0.666297 0.117739 Xe\n0.930005 0.666297 0.617739 Xe\n0.430005 0.333703 0.882261 Xe\n0.741288 0.564402 0.147245 N\n0.758712 0.564402 0.647245 N\n0.258712 0.435598 0.852755 N\n0.241288 0.435598 0.352755 N\n0.058053 0.425847 0.787945 O\n0.271532 0.676189 0.759148 O\n0.140248 0.623811 0.877882 O\n0.228468 0.676189 0.259148 O\n0.359752 0.623811 0.377882 O\n0.558053 0.574153 0.712055 O\n0.728468 0.323811 0.240852 O\n0.441947 0.425847 0.287945 O\n0.771532 0.323811 0.740852 O\n0.859752 0.376189 0.122118 O\n0.678151 0.786351 0.652548 O\n0.640248 0.376189 0.622118 O\n0.178151 0.213649 0.847452 O\n0.321849 0.213649 0.347452 O\n0.821849 0.786351 0.152548 O\n0.941947 0.574153 0.212055 O\n0.720332 0.683757 0.971398 F\n0.409300 0.224766 0.625333 F\n0.140904 0.796254 0.116187 F\n0.801062 0.161093 0.036694 F\n0.139982 0.033058 0.482408 F\n0.665163 0.619520 0.292385 F\n0.590700 0.775234 0.374667 F\n0.119336 0.507423 0.051743 F\n0.178294 0.198734 0.681419 F\n0.821706 0.801266 0.318581 F\n0.792711 0.011767 0.371523 F\n0.506271 0.877194 0.188861 F\n0.682560 0.051696 0.724728 F\n0.363438 0.620881 0.883718 F\n0.429893 0.327119 0.423524 F\n0.909300 0.775234 0.874667 F\n0.317440 0.948304 0.275272 F\n0.125089 0.783629 0.578257 F\n0.301062 0.838907 0.463306 F\n0.496528 0.864235 0.895837 F\n0.996528 0.135765 0.604163 F\n0.874911 0.216371 0.421743 F\n0.182560 0.948304 0.775272 F\n0.136562 0.620881 0.383718 F\n0.880664 0.492577 0.948257 F\n0.359096 0.796254 0.616187 F\n0.165163 0.380480 0.207615 F\n0.379877 0.050989 0.519207 F\n0.855610 0.536000 0.387069 F\n0.279668 0.316243 0.028602 F\n0.380664 0.507423 0.551743 F\n0.207289 0.988233 0.628477 F\n0.120123 0.050989 0.019207 F\n0.619336 0.492577 0.448257 F\n0.967578 0.088450 0.759292 F\n0.644390 0.536000 0.887069 F\n0.639982 0.966942 0.017592 F\n0.860018 0.966942 0.517592 F\n0.467578 0.911550 0.740708 F\n0.003472 0.864235 0.395837 F\n0.220332 0.316243 0.528602 F\n0.198938 0.838907 0.963306 F\n0.532422 0.088450 0.259292 F\n0.929893 0.672881 0.076476 F\n0.144390 0.464000 0.612931 F\n0.570107 0.672881 0.576476 F\n0.779668 0.683757 0.471398 F\n0.090700 0.224766 0.125333 F\n0.640904 0.203746 0.383813 F\n0.620123 0.949011 0.480793 F\n0.863438 0.379119 0.616282 F\n0.493729 0.122806 0.811139 F\n0.503472 0.135765 0.104163 F\n0.859096 0.203746 0.883813 F\n0.698938 0.161093 0.536694 F\n0.879877 0.949011 0.980793 F\n0.360018 0.033058 0.982408 F\n0.636562 0.379119 0.116282 F\n0.834837 0.619520 0.792385 F\n0.817440 0.051696 0.224728 F\n0.678294 0.801266 0.818581 F\n0.070107 0.327119 0.923524 F\n0.707289 0.011767 0.871523 F\n0.993729 0.877194 0.688861 F\n0.032422 0.911550 0.240708 F\n0.292711 0.988233 0.128477 F\n0.355610 0.464000 0.112931 F\n0.006271 0.122806 0.311139 F\n0.321706 0.198734 0.181419 F\n0.625089 0.216371 0.921743 F\n0.374911 0.783629 0.078257 F\n0.334837 0.380480 0.707615 F\n",
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"formula_full": "Sb12 S8 Xe4 N4 O16 F72",
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"energy": -572.6436927799999,
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"updated_at": "2021-11-28T01:36:08.541000Z",
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},
{
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{
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{
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