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{
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"results": [
{
"id": "mp-1199187",
"created_at": "2022-09-04T14:43:56.163569Z",
"structure_string": "Zn2 H24 C4 S4 N8 Cl4 O8\n1.0\n14.472108 0.000000 0.000000\n0.000000 4.936248 0.000000\n0.000000 0.000000 9.391231\nZn H C S N Cl O\n2 24 4 4 8 4 8\ndirect\n0.000000 0.410019 0.337056 Zn\n0.500000 0.589981 0.837056 Zn\n0.630260 0.243921 0.268145 H\n0.369740 0.243921 0.268145 H\n0.869740 0.756079 0.768145 H\n0.130260 0.756079 0.768145 H\n0.587404 0.010400 0.401855 H\n0.412596 0.010400 0.401855 H\n0.912596 0.989600 0.901855 H\n0.087404 0.989600 0.901855 H\n0.669270 0.264650 0.451362 H\n0.330730 0.264650 0.451362 H\n0.830730 0.735350 0.951362 H\n0.169270 0.735350 0.951362 H\n0.833827 0.153530 0.193420 H\n0.166173 0.153530 0.193420 H\n0.666173 0.846470 0.693420 H\n0.333827 0.846470 0.693420 H\n0.833228 0.363033 0.437201 H\n0.166772 0.363033 0.437201 H\n0.666772 0.636967 0.937201 H\n0.333228 0.636967 0.937201 H\n0.892333 0.081999 0.480490 H\n0.107667 0.081999 0.480490 H\n0.607667 0.918001 0.980490 H\n0.392333 0.918001 0.980490 H\n0.646686 0.130273 0.365181 C\n0.353314 0.130273 0.365181 C\n0.853314 0.869727 0.865181 C\n0.146686 0.869727 0.865181 C\n0.735328 0.892236 0.327367 S\n0.264672 0.892236 0.327367 S\n0.764672 0.107764 0.827367 S\n0.235328 0.107764 0.827367 S\n0.833552 0.056076 0.289803 N\n0.166448 0.056076 0.289803 N\n0.666448 0.943924 0.789803 N\n0.333552 0.943924 0.789803 N\n0.876095 0.212898 0.398778 N\n0.123905 0.212898 0.398778 N\n0.623905 0.787102 0.898778 N\n0.376095 0.787102 0.898778 N\n0.000000 0.717784 0.516724 Cl\n0.500000 0.282216 0.016724 Cl\n0.000000 0.418859 0.100784 Cl\n0.500000 0.581141 0.600784 Cl\n0.713490 0.747105 0.198266 O\n0.286510 0.747105 0.198266 O\n0.786510 0.252895 0.698266 O\n0.213490 0.252895 0.698266 O\n0.753806 0.743028 0.457855 O\n0.246194 0.743028 0.457855 O\n0.746194 0.256972 0.957855 O\n0.253806 0.256972 0.957855 O\n",
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"elements": [
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"formula_full": "Zn2 H24 C4 S4 N8 Cl4 O8",
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"updated_at": "2021-11-28T01:36:30.050000Z",
"spacegroup": 31
},
{
"id": "mp-542554",
"created_at": "2022-09-04T14:46:27.660603Z",
"structure_string": "Cu6 As8 H36 C16 I6 N4 O8\n1.0\n9.408170 6.291103 0.000000\n-9.408170 6.291103 0.000000\n0.000000 2.934925 10.868182\nCu As H C I N O\n6 8 36 16 6 4 8\ndirect\n0.873850 0.126150 0.750000 Cu\n0.126150 0.873850 0.250000 Cu\n0.146371 0.456563 0.745700 Cu\n0.543437 0.853629 0.754300 Cu\n0.853629 0.543437 0.254300 Cu\n0.456563 0.146371 0.245700 Cu\n0.881476 0.259809 0.562197 As\n0.740191 0.118524 0.937803 As\n0.118524 0.740191 0.437803 As\n0.259809 0.881476 0.062197 As\n0.170965 0.482378 0.529541 As\n0.517622 0.829035 0.970459 As\n0.829035 0.517622 0.470459 As\n0.482378 0.170965 0.029541 As\n0.868032 0.120721 0.403920 H\n0.879279 0.131968 0.096080 H\n0.131968 0.879279 0.596080 H\n0.120721 0.868032 0.903920 H\n0.713335 0.128778 0.453242 H\n0.871222 0.286665 0.046758 H\n0.286665 0.871222 0.546758 H\n0.128778 0.713335 0.953242 H\n0.843968 0.265581 0.345785 H\n0.734419 0.156032 0.154215 H\n0.156032 0.734419 0.654215 H\n0.265581 0.843968 0.845785 H\n0.402537 0.501044 0.465964 H\n0.498956 0.597463 0.034036 H\n0.597463 0.498956 0.534036 H\n0.501044 0.402537 0.965964 H\n0.284769 0.345499 0.453879 H\n0.654501 0.715231 0.046121 H\n0.715231 0.654501 0.546121 H\n0.345499 0.284769 0.953879 H\n0.323093 0.489215 0.337764 H\n0.510785 0.676907 0.162236 H\n0.676907 0.510785 0.662236 H\n0.489215 0.323093 0.837764 H\n0.843110 0.665203 0.829446 H\n0.334797 0.156890 0.670554 H\n0.156890 0.334797 0.170554 H\n0.665203 0.843110 0.329446 H\n0.730653 0.496697 0.883176 H\n0.503303 0.269347 0.616824 H\n0.269347 0.503303 0.116824 H\n0.496697 0.730653 0.383176 H\n0.816343 0.583459 0.986550 H\n0.416541 0.183657 0.513450 H\n0.183657 0.416541 0.013450 H\n0.583459 0.816343 0.486550 H\n0.819631 0.185079 0.424888 C\n0.814921 0.180369 0.075112 C\n0.180369 0.814921 0.575112 C\n0.185079 0.819631 0.924888 C\n0.311809 0.451349 0.435830 C\n0.548651 0.688191 0.064170 C\n0.688191 0.548651 0.564170 C\n0.451349 0.311809 0.935830 C\n0.927684 0.530590 0.856409 C\n0.469410 0.072316 0.643591 C\n0.072316 0.469410 0.143591 C\n0.530590 0.927684 0.356409 C\n0.824073 0.571644 0.890713 C\n0.428356 0.175927 0.609287 C\n0.175927 0.428356 0.109287 C\n0.571644 0.824073 0.390713 C\n0.394733 0.605267 0.750000 I\n0.605267 0.394733 0.250000 I\n0.106240 0.207851 0.802915 I\n0.792149 0.893760 0.697085 I\n0.893760 0.792149 0.197085 I\n0.207851 0.106240 0.302915 I\n0.012058 0.498361 0.828090 N\n0.501639 0.987942 0.671910 N\n0.987942 0.501639 0.171910 N\n0.498361 0.012058 0.328090 N\n0.793725 0.364420 0.578696 O\n0.635580 0.206275 0.921304 O\n0.206275 0.635580 0.421304 O\n0.364420 0.793725 0.078696 O\n0.040027 0.373939 0.465914 O\n0.626061 0.959973 0.034086 O\n0.959973 0.626061 0.534086 O\n0.373939 0.040027 0.965914 O\n",
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"elements": [
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],
"chemical_system": "As-C-Cu-H-I-N-O",
"density": 2.7809153143879164,
"density_atomic": 0.06529206975590833,
"volume": 1286.5268372411915,
"volume_molar": 9.223387744504839,
"formula_full": "Cu6 As8 H36 C16 I6 N4 O8",
"formula_reduced": "Cu3As4H18C8I3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -446.29117965,
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"updated_at": "2021-11-28T01:37:35.967000Z",
"spacegroup": 15
},
{
"id": "mp-1199737",
"created_at": "2022-09-04T14:39:31.317942Z",
"structure_string": "K12 Al8 Si12 B2 H8 Cl2 O48\n1.0\n9.983425 0.000000 0.000000\n0.000000 9.983425 0.000000\n0.000000 0.000000 13.237884\nK Al Si B H Cl O\n12 8 12 2 8 2 48\ndirect\n0.500000 0.500000 0.747464 K\n0.000000 0.000000 0.752536 K\n0.500000 0.500000 0.252536 K\n0.000000 0.000000 0.247464 K\n0.707918 0.724137 0.557739 K\n0.207918 0.775863 0.942261 K\n0.292082 0.275863 0.557739 K\n0.792082 0.224137 0.942261 K\n0.724137 0.292082 0.442261 K\n0.775863 0.792082 0.057739 K\n0.275863 0.707918 0.442261 K\n0.224137 0.207918 0.057739 K\n0.888288 0.654492 0.814416 Al\n0.388288 0.845508 0.685584 Al\n0.111712 0.345508 0.814416 Al\n0.611712 0.154492 0.685584 Al\n0.654492 0.111712 0.185584 Al\n0.845508 0.611712 0.314416 Al\n0.345508 0.888288 0.185584 Al\n0.154492 0.388288 0.314416 Al\n0.654697 0.885133 0.805471 Si\n0.154697 0.614867 0.694529 Si\n0.345303 0.114867 0.805471 Si\n0.845303 0.385133 0.694529 Si\n0.885133 0.345303 0.194529 Si\n0.614867 0.845303 0.305471 Si\n0.114867 0.654697 0.194529 Si\n0.385133 0.154697 0.305471 Si\n0.000000 0.500000 0.507893 Si\n0.500000 0.000000 0.992107 Si\n0.500000 0.000000 0.492107 Si\n0.000000 0.500000 0.007893 Si\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.678411 0.523951 0.068553 H\n0.178411 0.976049 0.431447 H\n0.321589 0.476049 0.068553 H\n0.821589 0.023951 0.431447 H\n0.523951 0.321589 0.931447 H\n0.976049 0.821589 0.568553 H\n0.476049 0.678411 0.931447 H\n0.023951 0.178411 0.568553 H\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.792449 0.801136 0.817246 O\n0.292449 0.698864 0.682754 O\n0.207551 0.198864 0.817246 O\n0.707551 0.301136 0.682754 O\n0.801136 0.207551 0.182754 O\n0.698864 0.707551 0.317246 O\n0.198864 0.792449 0.182754 O\n0.301136 0.292449 0.317246 O\n0.910752 0.602231 0.940555 O\n0.410752 0.897769 0.559445 O\n0.089248 0.397769 0.940555 O\n0.589248 0.102231 0.559445 O\n0.602231 0.089248 0.059445 O\n0.897769 0.589248 0.440555 O\n0.397769 0.910752 0.059445 O\n0.102231 0.410752 0.440555 O\n0.586460 0.895590 0.920547 O\n0.086460 0.604410 0.579453 O\n0.413540 0.104410 0.920547 O\n0.913540 0.395590 0.579453 O\n0.895590 0.413540 0.079453 O\n0.604410 0.913540 0.420547 O\n0.104410 0.586460 0.079453 O\n0.395590 0.086460 0.420547 O\n0.550121 0.805510 0.731864 O\n0.050121 0.694490 0.768136 O\n0.449879 0.194490 0.731864 O\n0.949879 0.305510 0.768136 O\n0.805510 0.449879 0.268136 O\n0.694490 0.949879 0.231864 O\n0.194490 0.550121 0.268136 O\n0.305510 0.050121 0.231864 O\n0.811476 0.536410 0.734022 O\n0.311476 0.963590 0.765978 O\n0.188524 0.463590 0.734022 O\n0.688524 0.036410 0.765978 O\n0.536410 0.188524 0.265978 O\n0.963590 0.688524 0.234022 O\n0.463590 0.811476 0.265978 O\n0.036410 0.311476 0.234022 O\n0.922249 0.902449 0.562364 O\n0.422249 0.597551 0.937636 O\n0.077751 0.097551 0.562364 O\n0.577751 0.402449 0.937636 O\n0.902449 0.077751 0.437636 O\n0.597551 0.577751 0.062364 O\n0.097551 0.922249 0.437636 O\n0.402449 0.422249 0.062364 O\n",
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"elements": [
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"volume": 1319.403678306145,
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"formula_full": "K12 Al8 Si12 B2 H8 Cl2 O48",
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"updated_at": "2021-11-28T01:34:26.871000Z",
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},
{
"id": "mp-711343",
"created_at": "2022-09-04T14:39:23.468327Z",
"structure_string": "H16 Ru8 C64 S24 N8 Cl24 O24\n1.0\n10.597685 0.000000 0.000000\n0.000000 14.790547 0.000000\n0.000000 0.000000 28.500391\nH Ru C S N Cl O\n16 8 64 24 8 24 24\ndirect\n0.883848 0.217470 0.883406 H\n0.383848 0.782530 0.116594 H\n0.383848 0.717470 0.616594 H\n0.883848 0.282530 0.383406 H\n0.774115 0.152927 0.852309 H\n0.274115 0.847073 0.147691 H\n0.274115 0.652927 0.647691 H\n0.774115 0.347073 0.352309 H\n0.266077 0.075614 0.677468 H\n0.766077 0.924386 0.322532 H\n0.766077 0.575614 0.822532 H\n0.266077 0.424386 0.177468 H\n0.184376 0.147240 0.591724 H\n0.684376 0.852760 0.408276 H\n0.684376 0.647240 0.908276 H\n0.184376 0.352760 0.091724 H\n0.481194 0.106742 0.755927 Ru\n0.981194 0.893258 0.244073 Ru\n0.981194 0.606742 0.744073 Ru\n0.481194 0.393258 0.255927 Ru\n0.991695 0.215977 0.529867 Ru\n0.491695 0.784023 0.470133 Ru\n0.491695 0.715977 0.970133 Ru\n0.991695 0.284023 0.029867 Ru\n0.946490 0.096703 0.858955 C\n0.446490 0.903297 0.141045 C\n0.446490 0.596703 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Cl\n0.860675 0.473447 0.747562 Cl\n0.360675 0.526553 0.252438 Cl\n0.290233 0.187492 0.760993 Cl\n0.790233 0.812508 0.239007 Cl\n0.790233 0.687492 0.739007 Cl\n0.290233 0.312508 0.260993 Cl\n0.013330 0.275295 0.605439 Cl\n0.513330 0.724705 0.394561 Cl\n0.513330 0.775295 0.894561 Cl\n0.013330 0.224705 0.105439 Cl\n0.205416 0.142352 0.546889 Cl\n0.705416 0.857648 0.453111 Cl\n0.705416 0.642352 0.953111 Cl\n0.205416 0.357648 0.046889 Cl\n0.897703 0.088513 0.563814 Cl\n0.397703 0.911487 0.436186 Cl\n0.397703 0.588513 0.936186 Cl\n0.897703 0.411487 0.063814 Cl\n0.603433 0.065542 0.858686 O\n0.103433 0.934458 0.141314 O\n0.103433 0.565542 0.641314 O\n0.603433 0.434458 0.358686 O\n0.783646 0.060628 0.761004 O\n0.283646 0.939372 0.238996 O\n0.283646 0.560628 0.738996 O\n0.783646 0.439372 0.261004 O\n0.660015 0.256899 0.805578 O\n0.160015 0.743101 0.194422 O\n0.160015 0.756899 0.694422 O\n0.660015 0.243101 0.305578 O\n0.893595 0.169638 0.423292 O\n0.393595 0.830362 0.576708 O\n0.393595 0.669638 0.076708 O\n0.893595 0.330362 0.923292 O\n0.104330 0.347631 0.446433 O\n0.604330 0.652369 0.553567 O\n0.604330 0.847631 0.053567 O\n0.104330 0.152369 0.946433 O\n0.809583 0.362967 0.484710 O\n0.309583 0.637033 0.515290 O\n0.309583 0.862967 0.015290 O\n0.809583 0.137033 0.984710 O\n",
"nsites": 168,
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"elements": [
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],
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"volume_molar": 16.013552255444793,
"formula_full": "H16 Ru8 C64 S24 N8 Cl24 O24",
"formula_reduced": "H2RuC8S3N(ClO)3",
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"updated_at": "2021-11-28T01:34:35.006000Z",
"spacegroup": 33
},
{
"id": "mp-1204309",
"created_at": "2022-09-04T14:43:40.751140Z",
"structure_string": "Sb4 H32 C8 S8 Br12 N16 O4\n1.0\n6.093304 -6.280421 0.000000\n6.093304 6.280421 0.000000\n0.000000 0.000000 20.008588\nSb H C S Br N O\n4 32 8 8 12 16 4\ndirect\n0.910268 0.910268 0.095560 Sb\n0.089732 0.089732 0.904440 Sb\n0.589732 0.589732 0.595560 Sb\n0.410268 0.410268 0.404440 Sb\n0.376537 0.008853 0.073143 H\n0.991147 0.623463 0.926857 H\n0.491147 0.123463 0.573143 H\n0.876537 0.508853 0.426857 H\n0.623463 0.991147 0.926857 H\n0.008853 0.376537 0.073143 H\n0.508853 0.876537 0.426857 H\n0.123463 0.491147 0.573143 H\n0.543944 0.123443 0.076848 H\n0.876557 0.456056 0.923152 H\n0.376557 0.956056 0.576848 H\n0.043944 0.623443 0.423152 H\n0.456056 0.876557 0.923152 H\n0.123443 0.543944 0.076848 H\n0.623443 0.043944 0.423152 H\n0.956056 0.376557 0.576848 H\n0.346563 0.802158 0.148066 H\n0.197842 0.653437 0.851934 H\n0.697842 0.153437 0.648066 H\n0.846563 0.302158 0.351934 H\n0.653437 0.197842 0.851934 H\n0.802158 0.346563 0.148066 H\n0.302158 0.846563 0.351934 H\n0.153437 0.697842 0.648066 H\n0.494020 0.762764 0.203655 H\n0.237236 0.505980 0.796345 H\n0.737236 0.005980 0.703655 H\n0.994020 0.262764 0.296345 H\n0.505980 0.237236 0.796345 H\n0.762764 0.494020 0.203655 H\n0.262764 0.994020 0.296345 H\n0.005980 0.737236 0.703655 H\n0.533561 0.949338 0.143847 C\n0.050662 0.466439 0.856153 C\n0.550662 0.966439 0.643847 C\n0.033561 0.449338 0.356153 C\n0.466439 0.050662 0.856153 C\n0.949338 0.533561 0.143847 C\n0.449338 0.033561 0.356153 C\n0.966439 0.550662 0.643847 C\n0.708409 0.999821 0.181009 S\n0.000179 0.291591 0.818991 S\n0.500179 0.791591 0.681009 S\n0.208409 0.499821 0.318991 S\n0.291591 0.000179 0.818991 S\n0.999821 0.708409 0.181009 S\n0.499821 0.208409 0.318991 S\n0.791591 0.500179 0.681009 S\n0.083307 0.083307 0.191436 Br\n0.916693 0.916693 0.808564 Br\n0.416693 0.416693 0.691436 Br\n0.583307 0.583307 0.308564 Br\n0.715599 0.715599 0.033297 Br\n0.284401 0.284401 0.966703 Br\n0.784401 0.784401 0.533297 Br\n0.215599 0.215599 0.466703 Br\n0.182148 0.817852 0.000000 Br\n0.682148 0.317852 0.500000 Br\n0.817852 0.182148 0.000000 Br\n0.317852 0.682148 0.500000 Br\n0.479759 0.033906 0.094838 N\n0.966094 0.520241 0.905162 N\n0.466094 0.020241 0.594838 N\n0.979759 0.533906 0.405162 N\n0.520241 0.966094 0.905162 N\n0.033906 0.479759 0.094838 N\n0.533906 0.979759 0.405162 N\n0.020241 0.466094 0.594838 N\n0.451792 0.830263 0.167145 N\n0.169737 0.548208 0.832855 N\n0.669737 0.048208 0.667145 N\n0.951792 0.330263 0.332855 N\n0.548208 0.169737 0.832855 N\n0.830263 0.451792 0.167145 N\n0.330263 0.951792 0.332855 N\n0.048208 0.669737 0.667145 N\n0.435493 0.435493 0.139984 O\n0.564507 0.564507 0.860016 O\n0.064507 0.064507 0.639984 O\n0.935493 0.935493 0.360016 O\n",
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"elements": [
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],
"chemical_system": "Br-C-H-N-O-S-Sb",
"density": 2.2975331064806603,
"density_atomic": 0.054851845698692364,
"volume": 1531.397876042711,
"volume_molar": 10.978920915588377,
"formula_full": "Sb4 H32 C8 S8 Br12 N16 O4",
"formula_reduced": "SbH8C2S2Br3N4O",
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"energy": -438.39017466000007,
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"energy_uncorrected": -419.43417466,
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"updated_at": "2021-11-28T01:36:17.416000Z",
"spacegroup": 64
},
{
"id": "mp-1196552",
"created_at": "2022-09-04T14:45:43.441208Z",
"structure_string": "H104 Os4 C24 S24 Br12 N48 O4\n1.0\n11.673583 0.000000 0.000000\n0.000000 20.740237 0.000000\n0.000000 0.000000 12.309209\nH Os C S Br N O\n104 4 24 24 12 48 4\ndirect\n0.719403 0.282343 0.799095 H\n0.780597 0.217657 0.799095 H\n0.280597 0.782343 0.700905 H\n0.219403 0.717657 0.700905 H\n0.280597 0.717657 0.200905 H\n0.219403 0.782343 0.200905 H\n0.719403 0.217657 0.299095 H\n0.780597 0.282343 0.299095 H\n0.454680 0.131758 0.386079 H\n0.045320 0.368242 0.386079 H\n0.545320 0.631758 0.113921 H\n0.954680 0.868242 0.113921 H\n0.545320 0.868242 0.613921 H\n0.954680 0.631758 0.613921 H\n0.454680 0.368242 0.886079 H\n0.045320 0.131758 0.886079 H\n0.456970 0.216079 0.398689 H\n0.043030 0.283921 0.398689 H\n0.543030 0.716079 0.101311 H\n0.956970 0.783921 0.101311 H\n0.543030 0.783921 0.601311 H\n0.956970 0.716079 0.601311 H\n0.456970 0.283921 0.898689 H\n0.043030 0.216079 0.898689 H\n0.646793 0.216408 0.624054 H\n0.853207 0.283592 0.624054 H\n0.353207 0.716408 0.875946 H\n0.146793 0.783592 0.875946 H\n0.353207 0.783592 0.375946 H\n0.146793 0.716408 0.375946 H\n0.646793 0.283592 0.124054 H\n0.853207 0.216408 0.124054 H\n0.582823 0.264626 0.521329 H\n0.917177 0.235374 0.521329 H\n0.417177 0.764626 0.978671 H\n0.082823 0.735374 0.978671 H\n0.417177 0.735374 0.478671 H\n0.082823 0.764626 0.478671 H\n0.582823 0.235374 0.021329 H\n0.917177 0.264626 0.021329 H\n0.852792 0.858665 0.482353 H\n0.647208 0.641335 0.482353 H\n0.147208 0.358665 0.017647 H\n0.352792 0.141335 0.017647 H\n0.147208 0.141335 0.517647 H\n0.352792 0.358665 0.517647 H\n0.852792 0.641335 0.982353 H\n0.647208 0.858665 0.982353 H\n0.819417 0.821360 0.357424 H\n0.680583 0.678640 0.357424 H\n0.180583 0.321360 0.142576 H\n0.319417 0.178640 0.142576 H\n0.180583 0.178640 0.642576 H\n0.319417 0.321360 0.642576 H\n0.819417 0.678640 0.857424 H\n0.680583 0.821360 0.857424 H\n0.578711 0.916202 0.298396 H\n0.921289 0.583798 0.298396 H\n0.421289 0.416202 0.201604 H\n0.078711 0.083798 0.201604 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H\n0.978469 0.424738 0.106698 H\n0.478469 0.575262 0.393302 H\n0.021531 0.924738 0.393302 H\n0.335116 0.905906 0.900059 H\n0.164884 0.594094 0.900059 H\n0.664884 0.405906 0.599941 H\n0.835116 0.094094 0.599941 H\n0.664884 0.094094 0.099941 H\n0.835116 0.405906 0.099941 H\n0.335116 0.594094 0.400059 H\n0.164884 0.905906 0.400059 H\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.558041 0.166746 0.506759 C\n0.941959 0.333254 0.506759 C\n0.441959 0.666746 0.993241 C\n0.058041 0.833254 0.993241 C\n0.441959 0.833254 0.493241 C\n0.058041 0.666746 0.493241 C\n0.558041 0.333254 0.006759 C\n0.941959 0.166746 0.006759 C\n0.713681 0.895514 0.399166 C\n0.786319 0.604486 0.399166 C\n0.286319 0.395514 0.100834 C\n0.213681 0.104486 0.100834 C\n0.286319 0.104486 0.600834 C\n0.213681 0.395514 0.600834 C\n0.713681 0.604486 0.899166 C\n0.786319 0.895514 0.899166 C\n0.390575 0.942637 0.751995 C\n0.109425 0.557363 0.751995 C\n0.609425 0.442637 0.748005 C\n0.890575 0.057363 0.748005 C\n0.609425 0.057363 0.248005 C\n0.890575 0.442637 0.248005 C\n0.390575 0.557363 0.251995 C\n0.109425 0.942637 0.251995 C\n0.603173 0.092761 0.557795 S\n0.896827 0.407239 0.557795 S\n0.396827 0.592761 0.942205 S\n0.103173 0.907239 0.942205 S\n0.396827 0.907239 0.442205 S\n0.103173 0.592761 0.442205 S\n0.603173 0.407239 0.057795 S\n0.896827 0.092761 0.057795 S\n0.686151 0.951499 0.501358 S\n0.813849 0.548501 0.501358 S\n0.313849 0.451499 0.998642 S\n0.186151 0.048501 0.998642 S\n0.313849 0.048501 0.498642 S\n0.186151 0.451499 0.498642 S\n0.686151 0.548501 0.001358 S\n0.813849 0.951499 0.001358 S\n0.512266 0.973993 0.692150 S\n0.987734 0.526007 0.692150 S\n0.487734 0.473993 0.807850 S\n0.012266 0.026007 0.807850 S\n0.487734 0.026007 0.307850 S\n0.012266 0.473993 0.307850 S\n0.512266 0.526007 0.192150 S\n0.987734 0.973993 0.192150 S\n0.250000 0.250000 0.297221 Br\n0.750000 0.750000 0.202779 Br\n0.750000 0.750000 0.702779 Br\n0.250000 0.250000 0.797221 Br\n0.547880 0.349599 0.408107 Br\n0.952120 0.150401 0.408107 Br\n0.452120 0.849599 0.091893 Br\n0.047880 0.650401 0.091893 Br\n0.452120 0.650401 0.591893 Br\n0.047880 0.849599 0.591893 Br\n0.547880 0.150401 0.908107 Br\n0.952120 0.349599 0.908107 Br\n0.487976 0.171976 0.422084 N\n0.012024 0.328024 0.422084 N\n0.512024 0.671976 0.077916 N\n0.987976 0.828024 0.077916 N\n0.512024 0.828024 0.577916 N\n0.987976 0.671976 0.577916 N\n0.487976 0.328024 0.922084 N\n0.012024 0.171976 0.922084 N\n0.598184 0.219549 0.555387 N\n0.901816 0.280451 0.555387 N\n0.401816 0.719549 0.944613 N\n0.098184 0.780451 0.944613 N\n0.401816 0.780451 0.444613 N\n0.098184 0.719549 0.444613 N\n0.598184 0.280451 0.055387 N\n0.901816 0.219549 0.055387 N\n0.806907 0.858431 0.411511 N\n0.693093 0.641569 0.411511 N\n0.193093 0.358431 0.088489 N\n0.306907 0.141569 0.088489 N\n0.193093 0.141569 0.588489 N\n0.306907 0.358431 0.588489 N\n0.806907 0.641569 0.911511 N\n0.693093 0.858431 0.911511 N\n0.649037 0.888107 0.311723 N\n0.850963 0.611893 0.311723 N\n0.350963 0.388107 0.188277 N\n0.149037 0.111893 0.188277 N\n0.350963 0.111893 0.688277 N\n0.149037 0.388107 0.688277 N\n0.649037 0.611893 0.811723 N\n0.850963 0.888107 0.811723 N\n0.289716 0.937266 0.702607 N\n0.210284 0.562734 0.702607 N\n0.710284 0.437266 0.797393 N\n0.789716 0.062734 0.797393 N\n0.710284 0.062734 0.297393 N\n0.789716 0.437266 0.297393 N\n0.289716 0.562734 0.202607 N\n0.210284 0.937266 0.202607 N\n0.401958 0.922038 0.854531 N\n0.098042 0.577962 0.854531 N\n0.598042 0.422038 0.645469 N\n0.901958 0.077962 0.645469 N\n0.598042 0.077962 0.145469 N\n0.901958 0.422038 0.145469 N\n0.401958 0.577962 0.354531 N\n0.098042 0.922038 0.354531 N\n0.750000 0.250000 0.749403 O\n0.250000 0.750000 0.750597 O\n0.250000 0.750000 0.250597 O\n0.750000 0.250000 0.249403 O\n",
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"id": "mp-651106",
"created_at": "2022-09-04T14:47:43.107592Z",
"structure_string": "Fe4 Sb8 W4 C32 Se8 O32 F48\n1.0\n12.485123 0.000000 0.000000\n0.000000 12.238160 0.000000\n0.000000 0.711817 15.409656\nFe Sb W C Se O F\n4 8 4 32 8 32 48\ndirect\n0.461473 0.620837 0.688734 Fe\n0.961473 0.879163 0.311266 Fe\n0.038527 0.120837 0.688734 Fe\n0.538527 0.379163 0.311266 Fe\n0.527536 0.195965 0.608862 Sb\n0.768350 0.520238 0.053978 Sb\n0.972464 0.695965 0.608862 Sb\n0.231650 0.479762 0.946022 Sb\n0.472464 0.804035 0.391138 Sb\n0.268350 0.979762 0.946022 Sb\n0.027536 0.304035 0.391138 Sb\n0.731650 0.020238 0.053978 Sb\n0.080600 0.720120 0.214854 W\n0.580600 0.779880 0.785146 W\n0.919400 0.279880 0.785146 W\n0.419400 0.220120 0.214854 W\n0.354860 0.372681 0.237214 C\n0.158930 0.078542 0.631813 C\n0.170171 0.655562 0.322116 C\n0.944295 0.443836 0.820523 C\n0.030590 0.989762 0.751125 C\n0.765835 0.295752 0.844760 C\n0.544078 0.727354 0.915554 C\n0.530590 0.510238 0.248875 C\n0.341070 0.578542 0.631813 C\n0.044078 0.772646 0.084446 C\n0.265835 0.204248 0.155240 C\n0.645140 0.627319 0.762786 C\n0.555705 0.943836 0.820523 C\n0.444295 0.056164 0.179477 C\n0.055705 0.556164 0.179477 C\n0.947649 0.086392 0.600767 C\n0.841070 0.921458 0.368187 C\n0.658930 0.421458 0.368187 C\n0.829829 0.344438 0.677884 C\n0.234165 0.704248 0.155240 C\n0.145140 0.872681 0.237214 C\n0.734165 0.795752 0.844760 C\n0.969410 0.010238 0.248875 C\n0.329829 0.155562 0.322116 C\n0.670171 0.844438 0.677884 C\n0.447649 0.413608 0.399233 C\n0.455922 0.272646 0.084446 C\n0.552351 0.586392 0.600767 C\n0.854860 0.127319 0.762786 C\n0.052351 0.913608 0.399233 C\n0.955922 0.227354 0.915554 C\n0.469410 0.489762 0.751125 C\n0.371352 0.732626 0.788149 Se\n0.438106 0.812968 0.657846 Se\n0.938106 0.687032 0.342154 Se\n0.871352 0.767374 0.211851 Se\n0.628648 0.267374 0.211851 Se\n0.561894 0.187032 0.342154 Se\n0.061894 0.312968 0.657846 Se\n0.128648 0.232626 0.788149 Se\n0.316904 0.698975 0.124111 O\n0.475460 0.298981 0.014208 O\n0.521848 0.591314 0.209672 O\n0.951450 0.533197 0.838425 O\n0.478152 0.408686 0.790328 O\n0.701527 0.552059 0.757991 O\n0.021848 0.908686 0.790328 O\n0.975460 0.201019 0.985792 O\n0.279744 0.118439 0.378277 O\n0.613438 0.566956 0.548485 O\n0.734628 0.449949 0.402286 O\n0.720256 0.881561 0.621723 O\n0.886562 0.066956 0.548485 O\n0.183096 0.198975 0.124111 O\n0.548550 0.033197 0.838425 O\n0.220256 0.618439 0.378277 O\n0.234628 0.050051 0.597714 O\n0.765372 0.949949 0.402286 O\n0.816904 0.801025 0.875889 O\n0.451450 0.966803 0.161575 O\n0.113438 0.933044 0.451515 O\n0.779744 0.381561 0.621723 O\n0.798473 0.052059 0.757991 O\n0.298473 0.447941 0.242009 O\n0.265372 0.550051 0.597714 O\n0.048550 0.466803 0.161575 O\n0.386562 0.433044 0.451515 O\n0.978152 0.091314 0.209672 O\n0.524540 0.701019 0.985792 O\n0.201527 0.947941 0.242009 O\n0.683096 0.301025 0.875889 O\n0.024540 0.798981 0.014208 O\n0.444349 0.176871 0.504609 F\n0.832820 0.393586 0.006146 F\n0.472384 0.959824 0.366534 F\n0.294853 0.350881 0.901622 F\n0.205147 0.850881 0.901622 F\n0.346463 0.813902 0.462913 F\n0.135141 0.059087 0.928516 F\n0.308097 0.025712 0.829187 F\n0.555651 0.823129 0.495391 F\n0.167180 0.606414 0.993854 F\n0.027616 0.459824 0.366534 F\n0.618511 0.215581 0.707916 F\n0.705147 0.649119 0.098378 F\n0.794853 0.149119 0.098378 F\n0.027490 0.147424 0.413594 F\n0.191903 0.525712 0.829187 F\n0.055651 0.676871 0.504609 F\n0.723185 0.565521 0.938094 F\n0.901443 0.597844 0.038768 F\n0.846463 0.686098 0.537087 F\n0.400719 0.208623 0.677855 F\n0.691903 0.974288 0.170813 F\n0.472510 0.647424 0.413594 F\n0.599281 0.791377 0.322145 F\n0.808097 0.474288 0.170813 F\n0.776815 0.065521 0.938094 F\n0.098557 0.402156 0.961232 F\n0.653537 0.186098 0.537087 F\n0.864859 0.940913 0.071484 F\n0.118511 0.284419 0.292084 F\n0.223185 0.934479 0.061906 F\n0.332820 0.106414 0.993854 F\n0.099281 0.708623 0.677855 F\n0.944349 0.323129 0.495391 F\n0.381489 0.784419 0.292084 F\n0.667180 0.893586 0.006146 F\n0.635141 0.440913 0.071484 F\n0.598557 0.097844 0.038768 F\n0.276815 0.434479 0.061906 F\n0.153537 0.313902 0.462913 F\n0.401443 0.902156 0.961232 F\n0.527616 0.040176 0.633466 F\n0.972384 0.540176 0.633466 F\n0.881489 0.715581 0.707916 F\n0.900719 0.291377 0.322145 F\n0.364859 0.559087 0.928516 F\n0.527490 0.352576 0.586406 F\n0.972510 0.852576 0.586406 F\n",
"nsites": 136,
"nelements": 7,
"elements": [
"Fe",
"Sb",
"W",
"C",
"Se",
"O",
"F"
],
"chemical_system": "C-F-Fe-O-Sb-Se-W",
"density": 3.083908668975032,
"density_atomic": 0.05776130710773752,
"volume": 2354.5173544346935,
"volume_molar": 10.42590803696216,
"formula_full": "Fe4 Sb8 W4 C32 Se8 O32 F48",
"formula_reduced": "FeSb2WC8Se2(O2F3)4",
"formula_anonymous": "ABC2D2E8F8G12",
"energy": -901.17044493,
"energy_per_atom": -6.626253271544118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -826.45844493,
"band_gap": 2.2688,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.904000Z",
"spacegroup": 14
}
]
}