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{
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"results": [
{
"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",
"nsites": 84,
"nelements": 7,
"elements": [
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"S",
"Br",
"N",
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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",
"formula_anonymous": "ABC2D2E3F4G8",
"energy": -438.39017466000007,
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"energy_uncorrected": -419.43417466,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.9930821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.416000Z",
"spacegroup": 64
},
{
"id": "mp-705526",
"created_at": "2022-09-04T14:44:27.487882Z",
"structure_string": "H64 Au4 C24 S8 N16 Cl4 O16\n1.0\n6.551219 0.000000 0.000000\n0.000000 14.179132 0.000000\n0.000000 0.000000 16.851315\nH Au C S N Cl O\n64 4 24 8 16 4 16\ndirect\n0.065699 0.677125 0.858793 H\n0.565699 0.822875 0.641207 H\n0.934301 0.177125 0.641207 H\n0.434301 0.322875 0.858793 H\n0.934301 0.322875 0.141207 H\n0.434301 0.177125 0.358793 H\n0.065699 0.822875 0.358793 H\n0.565699 0.677125 0.141207 H\n0.985000 0.919416 0.842820 H\n0.485000 0.580584 0.657180 H\n0.015000 0.419416 0.657180 H\n0.515000 0.080584 0.842820 H\n0.015000 0.080584 0.157180 H\n0.515000 0.419416 0.342820 H\n0.985000 0.580584 0.342820 H\n0.485000 0.919416 0.157180 H\n0.906025 0.562707 0.928598 H\n0.406025 0.937293 0.571402 H\n0.093975 0.062707 0.571402 H\n0.593975 0.437293 0.928598 H\n0.093975 0.437293 0.071402 H\n0.593975 0.062707 0.428598 H\n0.906025 0.937293 0.428598 H\n0.406025 0.562707 0.071402 H\n0.848933 0.647997 0.003132 H\n0.348933 0.852003 0.496868 H\n0.151067 0.147997 0.496868 H\n0.651067 0.352003 0.003132 H\n0.151067 0.352003 0.996868 H\n0.651067 0.147997 0.503132 H\n0.848933 0.852003 0.503132 H\n0.348933 0.647997 0.996868 H\n0.675794 0.628992 0.922168 H\n0.175794 0.871008 0.577832 H\n0.324206 0.128992 0.577832 H\n0.824206 0.371008 0.922168 H\n0.324206 0.371008 0.077832 H\n0.824206 0.128992 0.422168 H\n0.675794 0.871008 0.422168 H\n0.175794 0.628992 0.077832 H\n0.256541 0.878310 0.764332 H\n0.756541 0.621690 0.735668 H\n0.743459 0.378310 0.735668 H\n0.243459 0.121690 0.764332 H\n0.743459 0.121690 0.235668 H\n0.243459 0.378310 0.264332 H\n0.256541 0.621690 0.264332 H\n0.756541 0.878310 0.235668 H\n0.313560 0.786384 0.832222 H\n0.813560 0.713616 0.667778 H\n0.686440 0.286384 0.667778 H\n0.186440 0.213616 0.832222 H\n0.686440 0.213616 0.167778 H\n0.186440 0.286384 0.332222 H\n0.313560 0.713616 0.332222 H\n0.813560 0.786384 0.167778 H\n0.141890 0.765925 0.750807 H\n0.641890 0.734075 0.749193 H\n0.858110 0.265925 0.749193 H\n0.358110 0.234075 0.750807 H\n0.858110 0.234075 0.249193 H\n0.358110 0.265925 0.250807 H\n0.141890 0.734075 0.250807 H\n0.641890 0.765925 0.249193 H\n0.750000 0.000000 0.949146 Au\n0.250000 0.500000 0.550854 Au\n0.250000 0.000000 0.050854 Au\n0.750000 0.500000 0.449146 Au\n0.907443 0.794091 0.890683 C\n0.407443 0.705909 0.609317 C\n0.092557 0.294091 0.609317 C\n0.592557 0.205909 0.890683 C\n0.092557 0.205909 0.109317 C\n0.592557 0.294091 0.390683 C\n0.907443 0.705909 0.390683 C\n0.407443 0.794091 0.109317 C\n0.837359 0.631966 0.939484 C\n0.337359 0.868034 0.560516 C\n0.162641 0.131966 0.560516 C\n0.662641 0.368034 0.939484 C\n0.162641 0.368034 0.060516 C\n0.662641 0.131966 0.439484 C\n0.837359 0.868034 0.439484 C\n0.337359 0.631966 0.060516 C\n0.192041 0.817601 0.795558 C\n0.692041 0.682399 0.704442 C\n0.807959 0.317601 0.704442 C\n0.307959 0.182399 0.795558 C\n0.807959 0.182399 0.204442 C\n0.307959 0.317601 0.295558 C\n0.192041 0.682399 0.295558 C\n0.692041 0.817601 0.204442 C\n0.707216 0.837593 0.947598 S\n0.207216 0.662407 0.552402 S\n0.292784 0.337593 0.552402 S\n0.792784 0.162407 0.947598 S\n0.292784 0.162407 0.052402 S\n0.792784 0.337593 0.447598 S\n0.707216 0.662407 0.447598 S\n0.207216 0.837593 0.052402 S\n0.946157 0.701471 0.891938 N\n0.446157 0.798529 0.608062 N\n0.053843 0.201471 0.608062 N\n0.553843 0.298529 0.891938 N\n0.053843 0.298529 0.108062 N\n0.553843 0.201471 0.391938 N\n0.946157 0.798529 0.391938 N\n0.446157 0.701471 0.108062 N\n0.022571 0.849725 0.844401 N\n0.522571 0.650275 0.655599 N\n0.977429 0.349725 0.655599 N\n0.477429 0.150275 0.844401 N\n0.977429 0.150275 0.155599 N\n0.477429 0.349725 0.344401 N\n0.022571 0.650275 0.344401 N\n0.522571 0.849725 0.155599 N\n0.250000 0.500000 0.805147 Cl\n0.750000 0.000000 0.694853 Cl\n0.750000 0.500000 0.194853 Cl\n0.250000 0.000000 0.305147 Cl\n0.182619 0.421505 0.855374 O\n0.682619 0.078495 0.644626 O\n0.817381 0.921505 0.644626 O\n0.317381 0.578495 0.855374 O\n0.817381 0.578495 0.144626 O\n0.317381 0.921505 0.355374 O\n0.182619 0.078495 0.355374 O\n0.682619 0.421505 0.144626 O\n0.080488 0.531932 0.755580 O\n0.580488 0.968068 0.744420 O\n0.919512 0.031932 0.744420 O\n0.419512 0.468068 0.755580 O\n0.919512 0.468068 0.244420 O\n0.419512 0.031932 0.255580 O\n0.080488 0.968068 0.255580 O\n0.580488 0.531932 0.244420 O\n",
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"formula_full": "H64 Au4 C24 S8 N16 Cl4 O16",
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},
{
"id": "mp-1195007",
"created_at": "2022-09-04T14:44:28.099220Z",
"structure_string": "Al8 Zn8 B40 H128 C32 N32 O80\n1.0\n13.633057 0.000000 0.000000\n-0.000000 14.094858 0.000000\n0.000000 0.000000 16.489031\nAl Zn B H C N O\n8 8 40 128 32 32 80\ndirect\n0.776402 0.566800 0.843090 Al\n0.276402 0.933200 0.156910 Al\n0.223598 0.066800 0.656910 Al\n0.723598 0.433200 0.343090 Al\n0.223598 0.433200 0.156910 Al\n0.723598 0.066800 0.843090 Al\n0.776402 0.933200 0.343090 Al\n0.276402 0.566800 0.656910 Al\n0.709043 0.872612 0.606156 Zn\n0.209043 0.627388 0.393844 Zn\n0.290957 0.372612 0.893844 Zn\n0.790957 0.127388 0.106156 Zn\n0.290957 0.127388 0.393844 Zn\n0.790957 0.372612 0.606156 Zn\n0.709043 0.627388 0.106156 Zn\n0.209043 0.872612 0.893844 Zn\n0.489474 0.629182 0.639298 B\n0.989474 0.870818 0.360702 B\n0.510526 0.129182 0.860702 B\n0.010526 0.370818 0.139298 B\n0.510526 0.370818 0.360702 B\n0.010526 0.129182 0.639298 B\n0.489474 0.870818 0.139298 B\n0.989474 0.629182 0.860702 B\n0.657259 0.612069 0.691627 B\n0.157259 0.887931 0.308373 B\n0.342741 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{
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{
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{
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}