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{
"id": "mp-600217",
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"structure_string": "H80 C40 Se8 S16 Br8 N24\n1.0\n9.125855 0.000000 0.000000\n0.000000 11.990562 0.000000\n0.000000 0.000000 22.377422\nH C Se S Br N\n80 40 8 16 8 24\ndirect\n0.546117 0.144591 0.611046 H\n0.595409 0.470032 0.158205 H\n0.351452 0.484312 0.120233 H\n0.648548 0.515688 0.879767 H\n0.715539 0.517291 0.290252 H\n0.842626 0.859084 0.353835 H\n0.095409 0.029968 0.841795 H\n0.648548 0.984312 0.379767 H\n0.800679 0.291469 0.395926 H\n0.289818 0.271445 0.183143 H\n0.345974 0.435026 0.250834 H\n0.342626 0.859084 0.146165 H\n0.851452 0.015688 0.879767 H\n0.404591 0.970032 0.341795 H\n0.784461 0.017291 0.290252 H\n0.953883 0.855409 0.111046 H\n0.851452 0.484312 0.379767 H\n0.904591 0.970032 0.158205 H\n0.699321 0.791469 0.395926 H\n0.345974 0.064974 0.750834 H\n0.715539 0.982709 0.790252 H\n0.453883 0.644591 0.888954 H\n0.904591 0.529968 0.658205 H\n0.046117 0.144591 0.888954 H\n0.284461 0.482709 0.709748 H\n0.095409 0.470032 0.341795 H\n0.342626 0.640916 0.646165 H\n0.048805 0.336410 0.309150 H\n0.654026 0.935026 0.249166 H\n0.215539 0.517291 0.209748 H\n0.157374 0.359084 0.146165 H\n0.784461 0.482709 0.790252 H\n0.451195 0.836410 0.309150 H\n0.789818 0.228555 0.816857 H\n0.903088 0.563381 0.282494 H\n0.699321 0.708531 0.895926 H\n0.284461 0.017291 0.209748 H\n0.845974 0.064974 0.749166 H\n0.657374 0.359084 0.353835 H\n0.953883 0.644591 0.611046 H\n0.300679 0.291469 0.104074 H\n0.596912 0.063381 0.282494 H\n0.300679 0.208531 0.604074 H\n0.951195 0.836410 0.190850 H\n0.148548 0.515688 0.620233 H\n0.210182 0.728555 0.683143 H\n0.842626 0.640916 0.853835 H\n0.710182 0.771445 0.316857 H\n0.157374 0.140916 0.646165 H\n0.210182 0.771445 0.183143 H\n0.657374 0.140916 0.853835 H\n0.654026 0.564974 0.749166 H\n0.546117 0.355409 0.111046 H\n0.595409 0.029968 0.658205 H\n0.453883 0.855409 0.388954 H\n0.451195 0.663590 0.809150 H\n0.215539 0.982709 0.709748 H\n0.548805 0.163590 0.690850 H\n0.710182 0.728555 0.816857 H\n0.548805 0.336410 0.190850 H\n0.154026 0.935026 0.250834 H\n0.403088 0.936619 0.717506 H\n0.096912 0.436619 0.717506 H\n0.048805 0.163590 0.809150 H\n0.154026 0.564974 0.750834 H\n0.903088 0.936619 0.782494 H\n0.403088 0.563381 0.217506 H\n0.289818 0.228555 0.683143 H\n0.148548 0.984312 0.120233 H\n0.046117 0.355409 0.388954 H\n0.096912 0.063381 0.217506 H\n0.951195 0.663590 0.690850 H\n0.351452 0.015688 0.620233 H\n0.199321 0.708531 0.604074 H\n0.800679 0.208531 0.895926 H\n0.596912 0.436619 0.782494 H\n0.404591 0.529968 0.841795 H\n0.789818 0.271445 0.316857 H\n0.199321 0.791469 0.104074 H\n0.845974 0.435026 0.249166 H\n0.830429 0.008962 0.787301 C\n0.228401 0.830811 0.146711 C\n0.973459 0.895419 0.154375 C\n0.882174 0.240815 0.158960 C\n0.771599 0.330811 0.353289 C\n0.830429 0.491038 0.287301 C\n0.669571 0.508962 0.787301 C\n0.973459 0.604581 0.654375 C\n0.169571 0.508962 0.712699 C\n0.382174 0.240815 0.341040 C\n0.548178 0.430366 0.603871 C\n0.026541 0.395419 0.345625 C\n0.117826 0.759185 0.841040 C\n0.473459 0.604581 0.845625 C\n0.048178 0.430366 0.896129 C\n0.330429 0.491038 0.212699 C\n0.473459 0.895419 0.345625 C\n0.271599 0.330811 0.146711 C\n0.951822 0.930366 0.603871 C\n0.169571 0.991038 0.212699 C\n0.271599 0.169189 0.646711 C\n0.771599 0.169189 0.853289 C\n0.228401 0.669189 0.646711 C\n0.728401 0.830811 0.353289 C\n0.451822 0.930366 0.896129 C\n0.951822 0.569634 0.103871 C\n0.451822 0.569634 0.396129 C\n0.026541 0.104581 0.845625 C\n0.526541 0.104581 0.654375 C\n0.617826 0.759185 0.658960 C\n0.048178 0.069634 0.396129 C\n0.617826 0.740815 0.158960 C\n0.330429 0.008962 0.712699 C\n0.548178 0.069634 0.103871 C\n0.382174 0.259185 0.841040 C\n0.526541 0.395419 0.154375 C\n0.882174 0.259185 0.658960 C\n0.728401 0.669189 0.853289 C\n0.669571 0.991038 0.287301 C\n0.117826 0.740815 0.341040 C\n0.834440 0.121069 0.037757 Se\n0.334440 0.378931 0.962243 Se\n0.334440 0.121069 0.462243 Se\n0.165560 0.878931 0.962243 Se\n0.665560 0.621069 0.037757 Se\n0.665560 0.878931 0.537757 Se\n0.834440 0.378931 0.537757 Se\n0.165560 0.621069 0.462243 Se\n0.581972 0.370142 0.538032 S\n0.418028 0.870142 0.961968 S\n0.631681 0.787145 0.088805 S\n0.868319 0.212855 0.588805 S\n0.918028 0.629858 0.038032 S\n0.368319 0.212855 0.911195 S\n0.631681 0.712855 0.588805 S\n0.081972 0.129858 0.461968 S\n0.131681 0.787145 0.411195 S\n0.918028 0.870142 0.538032 S\n0.081972 0.370142 0.961968 S\n0.581972 0.129858 0.038032 S\n0.868319 0.287145 0.088805 S\n0.368319 0.287145 0.411195 S\n0.131681 0.712855 0.911195 S\n0.418028 0.629858 0.461968 S\n0.172527 0.409700 0.537991 Br\n0.672527 0.409700 0.962009 Br\n0.827473 0.909700 0.962009 Br\n0.827473 0.590300 0.462009 Br\n0.327473 0.909700 0.537991 Br\n0.172527 0.090300 0.037991 Br\n0.672527 0.090300 0.462009 Br\n0.327473 0.590300 0.037991 Br\n0.392701 0.287649 0.790678 N\n0.368907 0.070472 0.656557 N\n0.131093 0.570472 0.656557 N\n0.392701 0.212351 0.290678 N\n0.521525 0.471901 0.650416 N\n0.631093 0.929528 0.343443 N\n0.868907 0.429528 0.343443 N\n0.631093 0.570472 0.843443 N\n0.021525 0.028099 0.349584 N\n0.607299 0.712351 0.209322 N\n0.107299 0.787649 0.790678 N\n0.978475 0.971901 0.650416 N\n0.107299 0.712351 0.290678 N\n0.368907 0.429528 0.156557 N\n0.892701 0.212351 0.209322 N\n0.868907 0.070472 0.843443 N\n0.607299 0.787649 0.709322 N\n0.892701 0.287649 0.709322 N\n0.021525 0.471901 0.849584 N\n0.521525 0.028099 0.150416 N\n0.478475 0.971901 0.849584 N\n0.978475 0.528099 0.150416 N\n0.478475 0.528099 0.349584 N\n0.131093 0.929528 0.156557 N\n",
"nsites": 176,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-S-Se",
"density": 1.8182402425448734,
"density_atomic": 0.07187692891700852,
"volume": 2448.6299380322084,
"volume_molar": 8.378405770443203,
"formula_full": "H80 C40 Se8 S16 Br8 N24",
"formula_reduced": "H10C5SeS2BrN3",
"formula_anonymous": "ABC2D3E5F10",
"energy": -980.09447108,
"energy_per_atom": -5.568718585681818,
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"energy_uncorrected": -955.33447108,
"band_gap": 2.327,
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"is_magnetic": false,
"total_magnetization": 0.0077746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.405000Z",
"spacegroup": 61
},
{
"id": "mp-662643",
"created_at": "2022-09-04T14:41:09.058125Z",
"structure_string": "P32 C16 N48 Cl80\n1.0\n7.939501 0.000000 0.000000\n0.000000 17.143377 0.000000\n0.000000 0.000000 29.862452\nP C N Cl\n32 16 48 80\ndirect\n0.734365 0.613294 0.773507 P\n0.258683 0.335192 0.539732 P\n0.233637 0.527944 0.685446 P\n0.234365 0.386706 0.726493 P\n0.765635 0.613294 0.273507 P\n0.758683 0.664808 0.960268 P\n0.719872 0.666465 0.550840 P\n0.241317 0.335192 0.039732 P\n0.733637 0.972056 0.685446 P\n0.766363 0.972056 0.185446 P\n0.780128 0.666465 0.050840 P\n0.258683 0.835192 0.960268 P\n0.219872 0.333535 0.949160 P\n0.266363 0.027944 0.314554 P\n0.266363 0.527944 0.185446 P\n0.758683 0.164808 0.539732 P\n0.265635 0.386706 0.226493 P\n0.733637 0.472056 0.814554 P\n0.280128 0.333535 0.449160 P\n0.719872 0.166465 0.949160 P\n0.241317 0.835192 0.460268 P\n0.765635 0.113294 0.226493 P\n0.780128 0.166465 0.449160 P\n0.734365 0.113294 0.726493 P\n0.280128 0.833535 0.050840 P\n0.741317 0.664808 0.460268 P\n0.265635 0.886706 0.273507 P\n0.233637 0.027944 0.814554 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Cl\n0.601036 0.089995 0.570483 Cl\n0.306896 0.241424 0.408342 Cl\n0.642673 0.593483 0.088887 Cl\n0.375511 0.296358 0.705798 Cl\n0.782592 0.426955 0.001333 Cl\n0.124489 0.296358 0.205798 Cl\n0.372795 0.550262 0.630821 Cl\n0.234600 0.745564 0.417325 Cl\n0.398964 0.910005 0.429517 Cl\n0.734600 0.754436 0.417325 Cl\n0.875511 0.203642 0.705798 Cl\n0.627205 0.449738 0.369179 Cl\n0.234600 0.245564 0.082675 Cl\n0.142673 0.906517 0.088887 Cl\n0.624489 0.203642 0.205798 Cl\n0.217299 0.366616 0.792610 Cl\n0.357327 0.406517 0.911113 Cl\n0.282592 0.073045 0.001333 Cl\n0.734600 0.254436 0.082675 Cl\n0.282701 0.866616 0.207390 Cl\n0.142673 0.406517 0.411113 Cl\n0.806896 0.758576 0.091658 Cl\n0.717299 0.133384 0.792610 Cl\n0.217408 0.073045 0.501333 Cl\n0.193104 0.741424 0.591658 Cl\n0.872795 0.449738 0.869179 Cl\n0.217408 0.573045 0.998667 Cl\n0.124489 0.796358 0.294202 Cl\n0.806896 0.258576 0.408342 Cl\n0.278776 0.082292 0.661640 Cl\n0.221224 0.082292 0.161640 Cl\n0.278776 0.582292 0.838360 Cl\n0.857327 0.593483 0.588887 Cl\n0.765400 0.254436 0.582675 Cl\n0.780833 0.366599 0.285571 Cl\n0.898964 0.589995 0.429517 Cl\n0.693104 0.758576 0.591658 Cl\n0.265400 0.745564 0.917325 Cl\n0.265400 0.245564 0.582675 Cl\n0.306896 0.741424 0.091658 Cl\n0.193104 0.241424 0.908342 Cl\n0.627205 0.949738 0.130821 Cl\n0.127205 0.050262 0.369179 Cl\n0.280833 0.133401 0.285571 Cl\n0.624489 0.703642 0.294202 Cl\n0.782701 0.633384 0.207390 Cl\n0.127205 0.550262 0.130821 Cl\n0.101036 0.910005 0.929517 Cl\n0.717408 0.426955 0.501333 Cl\n0.717408 0.926955 0.998667 Cl\n",
"nsites": 176,
"nelements": 4,
"elements": [
"P",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-P",
"density": 1.9168236785638897,
"density_atomic": 0.043300969433977876,
"volume": 4064.5741261832904,
"volume_molar": 13.907634953028284,
"formula_full": "P32 C16 N48 Cl80",
"formula_reduced": "P2CN3Cl5",
"formula_anonymous": "AB2C3D5",
"energy": -999.08389054,
"energy_per_atom": -5.676613014431818,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -932.63589054,
"band_gap": 3.9229,
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"is_magnetic": false,
"total_magnetization": 3.98e-05,
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"updated_at": "2021-11-28T01:35:12.845000Z",
"spacegroup": 61
},
{
"id": "mp-531184",
"created_at": "2022-09-04T14:40:34.212148Z",
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0.604213 Cl\n0.978764 0.294923 0.373628 Cl\n0.578705 0.683841 0.705077 Cl\n0.126372 0.421295 0.605136 Cl\n0.088776 0.485181 0.357666 Cl\n0.604213 0.552106 0.802106 Cl\n0.578705 0.394864 0.873628 Cl\n0.705077 0.626372 0.021236 Cl\n0.683841 0.478764 0.105136 Cl\n0.642334 0.911224 0.514819 Cl\n0.642334 0.231111 0.127516 Cl\n0.794923 0.816159 0.921295 Cl\n0.126372 0.205077 0.521236 Cl\n0.816159 0.921295 0.794923 Cl\n0.197894 0.395787 0.447894 Cl\n0.750000 0.052106 0.447894 Cl\n0.750000 0.197894 0.302106 Cl\n0.302106 0.052106 0.104213 Cl\n0.683841 0.705077 0.578705 Cl\n0.078705 0.205077 0.183841 Cl\n0.705077 0.578705 0.683841 Cl\n0.588776 0.857666 0.985181 Cl\n0.078705 0.373628 0.894864 Cl\n0.183841 0.605136 0.978764 Cl\n0.205077 0.521236 0.126372 Cl\n0.794923 0.478764 0.873628 Cl\n0.816159 0.394864 0.021236 Cl\n0.921295 0.626372 0.105136 Cl\n0.411224 0.142334 0.014819 Cl\n0.294923 0.421295 0.316159 Cl\n0.921295 0.794923 0.816159 Cl\n0.316159 0.294923 0.421295 Cl\n0.697894 0.947894 0.895787 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"elements": [
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"updated_at": "2021-11-28T01:34:58.545000Z",
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},
{
"id": "mp-647305",
"created_at": "2022-09-04T14:41:49.250234Z",
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},
{
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{
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:36:00.798000Z",
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},
{
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"updated_at": "2021-11-28T01:36:05.373000Z",
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}
]
}