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{
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"results": [
{
"id": "mp-560249",
"created_at": "2022-09-04T14:46:22.487384Z",
"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.925383 0.000000 0.000000\n-0.732844 6.690161 0.000000\n-1.796039 -1.921005 8.644551\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.940418 0.296716 0.679747 Si\n0.059582 0.703284 0.320253 Si\n0.489495 0.898872 0.746085 H\n0.843561 0.488483 0.719886 H\n0.754113 0.848897 0.859680 H\n0.827202 0.155858 0.529780 H\n0.512071 0.220989 0.933367 H\n0.245887 0.151103 0.140320 H\n0.217884 0.817125 0.951008 H\n0.487929 0.779011 0.066633 H\n0.236422 0.589483 0.027038 H\n0.782116 0.182875 0.048992 H\n0.270184 0.143592 0.340955 H\n0.156439 0.511517 0.280114 H\n0.729816 0.856408 0.659045 H\n0.510505 0.101128 0.253915 H\n0.763578 0.410517 0.972962 H\n0.172798 0.844142 0.470220 H\n0.319513 0.076840 0.233782 C\n0.680487 0.923160 0.766218 C\n0.702629 0.245609 0.950284 C\n0.297371 0.754391 0.049716 C\n0.240034 0.856122 0.192346 N\n0.759966 0.143878 0.807654 N\n0.270580 0.407106 0.643177 Cl\n0.729420 0.592894 0.356823 Cl\n0.020195 0.180589 0.828534 O\n0.979805 0.819411 0.171466 O\n",
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"H",
"C",
"N",
"Cl",
"O"
],
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"density": 1.2175179037928017,
"density_atomic": 0.08170762632693233,
"volume": 342.68527013580234,
"volume_molar": 7.370353332630092,
"formula_full": "Si2 H16 C4 N2 Cl2 O2",
"formula_reduced": "SiH8C2NClO",
"formula_anonymous": "ABCDE2F8",
"energy": -144.08004702000002,
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"updated_at": "2021-11-28T01:37:32.130000Z",
"spacegroup": 2
},
{
"id": "mp-1202078",
"created_at": "2022-09-04T14:44:25.867171Z",
"structure_string": "Si24 Bi4 H216 C72 N16 Cl4\n1.0\n-0.000000 -9.410662 0.000000\n-8.880920 4.705332 0.083609\n-0.144637 0.000000 -47.740882\nSi Bi H C N Cl\n24 4 216 72 16 4\ndirect\n0.754136 0.575477 0.434351 Si\n0.178658 0.424523 0.065649 Si\n0.245864 0.424523 0.565649 Si\n0.821342 0.575477 0.934351 Si\n0.065388 0.005902 0.422420 Si\n0.059486 0.994098 0.077580 Si\n0.934612 0.994098 0.577580 Si\n0.940514 0.005902 0.922420 Si\n0.206739 0.816542 0.454342 Si\n0.390197 0.183458 0.045658 Si\n0.793261 0.183458 0.545658 Si\n0.609803 0.816542 0.954342 Si\n0.713379 0.396328 0.330772 Si\n0.317051 0.603672 0.169228 Si\n0.286621 0.603672 0.669228 Si\n0.682949 0.396328 0.830772 Si\n0.841916 0.800925 0.310542 Si\n0.040992 0.199075 0.189458 Si\n0.158084 0.199075 0.689458 Si\n0.959008 0.800925 0.810542 Si\n0.117525 0.714354 0.298663 Si\n0.403171 0.285646 0.201337 Si\n0.882475 0.285646 0.701337 Si\n0.596829 0.714354 0.798663 Si\n0.034211 0.674884 0.376524 Bi\n0.359328 0.325116 0.123476 Bi\n0.965789 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N\n0.875589 0.574241 0.338810 N\n0.301348 0.425759 0.161190 N\n0.124411 0.425759 0.661190 N\n0.698652 0.574241 0.838810 N\n0.944369 0.693182 0.317999 N\n0.251187 0.306818 0.182001 N\n0.055631 0.306818 0.682001 N\n0.748813 0.693182 0.817999 N\n0.100048 0.459370 0.387807 Cl\n0.640679 0.540630 0.112193 Cl\n0.899952 0.540630 0.612193 Cl\n0.359321 0.459370 0.887807 Cl\n",
"nsites": 336,
"nelements": 6,
"elements": [
"Si",
"Bi",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-H-N-Si",
"density": 1.231180812606401,
"density_atomic": 0.08420896297499673,
"volume": 3990.074074416103,
"volume_molar": 7.151424916357288,
"formula_full": "Si24 Bi4 H216 C72 N16 Cl4",
"formula_reduced": "Si6BiH54C18N4Cl",
"formula_anonymous": "ABC4D6E18F54",
"energy": -1754.2271095899996,
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"band_gap": 2.3435,
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"is_magnetic": false,
"total_magnetization": 0.0017285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.550000Z",
"spacegroup": 15
},
{
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{
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"structure_string": "Sb8 Te12 W4 C16 O16 F48\n1.0\n11.421428 0.000000 0.000000\n0.000000 11.477615 0.000000\n0.000000 0.000000 18.595454\nSb Te W C O F\n8 12 4 16 16 48\ndirect\n0.250000 0.650868 0.935602 Sb\n0.750000 0.349132 0.064398 Sb\n0.750000 0.514494 0.755428 Sb\n0.250000 0.150868 0.564398 Sb\n0.750000 0.849132 0.435602 Sb\n0.250000 0.985506 0.255428 Sb\n0.750000 0.014494 0.744572 Sb\n0.250000 0.485506 0.244572 Sb\n0.250000 0.526349 0.533652 Te\n0.750000 0.473651 0.466348 Te\n0.409417 0.750212 0.685782 Te\n0.590583 0.249788 0.314218 Te\n0.909417 0.249788 0.314218 Te\n0.750000 0.973651 0.033652 Te\n0.409417 0.250212 0.814218 Te\n0.909417 0.749788 0.185782 Te\n0.590583 0.749788 0.185782 Te\n0.090583 0.750212 0.685782 Te\n0.090583 0.250212 0.814218 Te\n0.250000 0.026349 0.966348 Te\n0.750000 0.131179 0.454361 W\n0.750000 0.631179 0.045639 W\n0.250000 0.368821 0.954361 W\n0.250000 0.868821 0.545639 W\n0.439794 0.863815 0.546517 C\n0.750000 0.304943 0.503539 C\n0.250000 0.704293 0.425175 C\n0.560206 0.636185 0.046517 C\n0.060206 0.363815 0.953483 C\n0.750000 0.804943 0.996461 C\n0.439794 0.363815 0.953483 C\n0.939794 0.136185 0.453483 C\n0.750000 0.795707 0.925175 C\n0.250000 0.195057 0.003539 C\n0.250000 0.695057 0.496461 C\n0.750000 0.295707 0.574825 C\n0.560206 0.136185 0.453483 C\n0.060206 0.863815 0.546517 C\n0.939794 0.636185 0.046517 C\n0.250000 0.204293 0.074825 C\n0.750000 0.660014 0.160242 O\n0.250000 0.839986 0.660242 O\n0.037337 0.631831 0.028524 O\n0.962663 0.368169 0.971476 O\n0.250000 0.719105 0.363095 O\n0.037337 0.131831 0.471476 O\n0.250000 0.339986 0.839758 O\n0.750000 0.160014 0.339758 O\n0.750000 0.280895 0.636905 O\n0.537337 0.368169 0.971476 O\n0.537337 0.868169 0.528524 O\n0.750000 0.780895 0.863095 O\n0.462663 0.631831 0.028524 O\n0.462663 0.131831 0.471476 O\n0.962663 0.868169 0.528524 O\n0.250000 0.219105 0.136905 O\n0.125555 0.870056 0.255232 F\n0.250000 0.449372 0.053045 F\n0.374445 0.870056 0.255232 F\n0.877206 0.517400 0.528628 F\n0.517492 0.378718 0.788538 F\n0.250000 0.949372 0.446955 F\n0.371890 0.233030 0.614146 F\n0.874445 0.129944 0.744768 F\n0.482508 0.121282 0.288538 F\n0.128110 0.733030 0.885854 F\n0.622794 0.517400 0.528628 F\n0.377206 0.482600 0.471372 F\n0.750000 0.239010 0.987367 F\n0.750000 0.739010 0.512633 F\n0.982508 0.878718 0.711462 F\n0.750000 0.018141 0.847913 F\n0.750000 0.050628 0.553045 F\n0.125555 0.370056 0.244768 F\n0.517492 0.878718 0.711462 F\n0.371890 0.733030 0.885854 F\n0.628110 0.766970 0.385854 F\n0.377206 0.982600 0.028628 F\n0.122794 0.482600 0.471372 F\n0.250000 0.481859 0.347913 F\n0.017492 0.621282 0.211462 F\n0.622794 0.017400 0.971372 F\n0.482508 0.621282 0.211462 F\n0.750000 0.889822 0.146143 F\n0.625555 0.629944 0.755232 F\n0.877206 0.017400 0.971372 F\n0.122794 0.982600 0.028628 F\n0.750000 0.389822 0.353857 F\n0.750000 0.550628 0.946955 F\n0.250000 0.981859 0.152087 F\n0.625555 0.129944 0.744768 F\n0.250000 0.110178 0.853857 F\n0.871890 0.266970 0.114146 F\n0.874445 0.629944 0.755232 F\n0.250000 0.610178 0.646143 F\n0.982508 0.378718 0.788538 F\n0.871890 0.766970 0.385854 F\n0.750000 0.518141 0.652087 F\n0.628110 0.266970 0.114146 F\n0.374445 0.370056 0.244768 F\n0.128110 0.233030 0.614146 F\n0.250000 0.260990 0.487367 F\n0.017492 0.121282 0.288538 F\n0.250000 0.760990 0.012633 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
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"W",
"C",
"O",
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],
"chemical_system": "C-F-O-Sb-Te-W",
"density": 3.1339821806600385,
"density_atomic": 0.0426633048253438,
"volume": 2437.692073451835,
"volume_molar": 14.115504611406934,
"formula_full": "Sb8 Te12 W4 C16 O16 F48",
"formula_reduced": "Sb2Te3WC4(OF3)4",
"formula_anonymous": "AB2C3D4E4F12",
"energy": -601.4154812099999,
"energy_per_atom": -5.782841165480769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.49548121,
"band_gap": 0.265,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1190575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.295000Z",
"spacegroup": 62
},
{
"id": "mp-1198791",
"created_at": "2022-09-04T14:45:29.223775Z",
"structure_string": "Sb8 Te12 W4 C16 O16 F48\n1.0\n8.735915 0.000000 0.000000\n0.000000 15.167585 0.000000\n0.000000 0.000000 15.770287\nSb Te W C O F\n8 12 4 16 16 48\ndirect\n0.250000 0.555239 0.344093 Sb\n0.250000 0.944761 0.844093 Sb\n0.750000 0.444761 0.655907 Sb\n0.750000 0.055239 0.155907 Sb\n0.250000 0.245713 0.037565 Sb\n0.250000 0.254287 0.537565 Sb\n0.750000 0.754287 0.962435 Sb\n0.750000 0.745713 0.462435 Sb\n0.250000 0.555216 0.631429 Te\n0.250000 0.944784 0.131429 Te\n0.750000 0.444784 0.368571 Te\n0.750000 0.055216 0.868571 Te\n0.090923 0.686473 0.717366 Te\n0.409077 0.813527 0.217366 Te\n0.590923 0.313527 0.282634 Te\n0.909077 0.186473 0.782634 Te\n0.909077 0.313527 0.282634 Te\n0.590923 0.186473 0.782634 Te\n0.409077 0.686473 0.717366 Te\n0.090923 0.813527 0.217366 Te\n0.250000 0.555523 0.814812 W\n0.250000 0.944477 0.314812 W\n0.750000 0.444477 0.185188 W\n0.750000 0.055523 0.685188 W\n0.250000 0.421618 0.800418 C\n0.250000 0.078382 0.300418 C\n0.750000 0.578382 0.199582 C\n0.750000 0.921618 0.699582 C\n0.250000 0.621981 0.929570 C\n0.250000 0.878019 0.429570 C\n0.750000 0.378019 0.070430 C\n0.750000 0.121981 0.570430 C\n0.049708 0.515069 0.870264 C\n0.450292 0.984931 0.370264 C\n0.549708 0.484931 0.129736 C\n0.950292 0.015069 0.629736 C\n0.950292 0.484931 0.129736 C\n0.549708 0.015069 0.629736 C\n0.450292 0.515069 0.870264 C\n0.049708 0.984931 0.370264 C\n0.250000 0.346046 0.791220 O\n0.250000 0.153954 0.291220 O\n0.750000 0.653954 0.208780 O\n0.750000 0.846046 0.708780 O\n0.250000 0.659343 0.993071 O\n0.250000 0.840657 0.493071 O\n0.750000 0.340657 0.006929 O\n0.750000 0.159343 0.506929 O\n0.937776 0.492653 0.902401 O\n0.562224 0.007347 0.402401 O\n0.437776 0.507347 0.097599 O\n0.062224 0.992653 0.597599 O\n0.062224 0.507347 0.097599 O\n0.437776 0.992653 0.597599 O\n0.562224 0.492653 0.902401 O\n0.937776 0.007347 0.402401 O\n0.250000 0.445991 0.281428 F\n0.250000 0.054009 0.781428 F\n0.750000 0.554009 0.718572 F\n0.750000 0.945991 0.218572 F\n0.250000 0.664216 0.404943 F\n0.250000 0.835784 0.904943 F\n0.750000 0.335784 0.595057 F\n0.750000 0.164216 0.095057 F\n0.404913 0.601888 0.269461 F\n0.095087 0.898112 0.769461 F\n0.904913 0.398112 0.730539 F\n0.595087 0.101888 0.230539 F\n0.595087 0.398112 0.730539 F\n0.904913 0.101888 0.230539 F\n0.095087 0.601888 0.269461 F\n0.404913 0.898112 0.769461 F\n0.407465 0.508527 0.416288 F\n0.092535 0.991473 0.916288 F\n0.907465 0.491473 0.583712 F\n0.592535 0.008527 0.083712 F\n0.592535 0.491473 0.583712 F\n0.907465 0.008527 0.083712 F\n0.092535 0.508527 0.416288 F\n0.407465 0.991473 0.916288 F\n0.250000 0.128472 0.085682 F\n0.250000 0.371528 0.585682 F\n0.750000 0.871528 0.914318 F\n0.750000 0.628472 0.414318 F\n0.250000 0.362618 0.991390 F\n0.250000 0.137382 0.491390 F\n0.750000 0.637382 0.008610 F\n0.750000 0.862618 0.508610 F\n0.404849 0.280410 0.118379 F\n0.095151 0.219590 0.618379 F\n0.904849 0.719590 0.881621 F\n0.595151 0.780410 0.381621 F\n0.595151 0.719590 0.881621 F\n0.904849 0.780410 0.381621 F\n0.095151 0.280410 0.118379 F\n0.404849 0.219590 0.618379 F\n0.094493 0.211962 0.957914 F\n0.405507 0.288038 0.457914 F\n0.594493 0.788038 0.042086 F\n0.905507 0.711962 0.542086 F\n0.905507 0.788038 0.042086 F\n0.594493 0.711962 0.542086 F\n0.405507 0.211962 0.957914 F\n0.094493 0.288038 0.457914 F\n",
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"elements": [
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],
"chemical_system": "C-F-O-Sb-Te-W",
"density": 3.6560399592558603,
"density_atomic": 0.04977014489677797,
"volume": 2089.6061326663485,
"volume_molar": 12.099906022957677,
"formula_full": "Sb8 Te12 W4 C16 O16 F48",
"formula_reduced": "Sb2Te3WC4(OF3)4",
"formula_anonymous": "AB2C3D4E4F12",
"energy": -626.90583073,
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"formation_energy": null,
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"energy_uncorrected": -570.92183073,
"band_gap": 1.9537,
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"is_magnetic": false,
"total_magnetization": 0.3660361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.375000Z",
"spacegroup": 62
}
]
}