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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",
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"elements": [
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"chemical_system": "Br-C-H-N-S-Se",
"density": 1.8182402425448734,
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"formula_full": "H80 C40 Se8 S16 Br8 N24",
"formula_reduced": "H10C5SeS2BrN3",
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"energy": -980.09447108,
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"updated_at": "2021-11-28T01:37:26.405000Z",
"spacegroup": 61
},
{
"id": "mp-707239",
"created_at": "2022-09-04T14:41:49.624802Z",
"structure_string": "H32 C8 Se4 S8 Br8 N16\n1.0\n16.757462 0.000000 0.000000\n0.000000 8.736649 0.000000\n0.000000 4.303511 8.247245\nH C Se S Br N\n32 8 4 8 8 16\ndirect\n0.613348 0.233106 0.450984 H\n0.113348 0.766894 0.049016 H\n0.386652 0.766894 0.549016 H\n0.886652 0.233106 0.950984 H\n0.515766 0.278837 0.488605 H\n0.015766 0.721163 0.011395 H\n0.484234 0.721163 0.511395 H\n0.984234 0.278837 0.988605 H\n0.635845 0.217507 0.193103 H\n0.135845 0.782493 0.306897 H\n0.364155 0.782493 0.806897 H\n0.864155 0.217507 0.693103 H\n0.554042 0.254078 0.066070 H\n0.054042 0.745922 0.433930 H\n0.445958 0.745922 0.933930 H\n0.945958 0.254078 0.566070 H\n0.113425 0.042026 0.559485 H\n0.613425 0.957974 0.940515 H\n0.886575 0.957974 0.440515 H\n0.386575 0.042026 0.059485 H\n0.193480 0.935757 0.535902 H\n0.693480 0.064243 0.964098 H\n0.806520 0.064243 0.464098 H\n0.306520 0.935757 0.035902 H\n0.131913 0.300254 0.326014 H\n0.631913 0.699746 0.173986 H\n0.868087 0.699746 0.673986 H\n0.368087 0.300254 0.826014 H\n0.189368 0.970135 0.699371 H\n0.689368 0.029865 0.800629 H\n0.810632 0.029865 0.300629 H\n0.310632 0.970135 0.199371 H\n0.529141 0.266678 0.276717 C\n0.029141 0.733322 0.223283 C\n0.470859 0.733322 0.723283 C\n0.970859 0.266678 0.776717 C\n0.218810 0.192349 0.473968 C\n0.718810 0.807651 0.026032 C\n0.781190 0.807651 0.526032 C\n0.281190 0.192349 0.973968 C\n0.377724 0.417412 0.371976 Se\n0.877724 0.582588 0.128024 Se\n0.622276 0.582588 0.628024 Se\n0.122276 0.417412 0.871976 Se\n0.429353 0.322235 0.209078 S\n0.929353 0.677765 0.290922 S\n0.570647 0.677765 0.790922 S\n0.070647 0.322235 0.709078 S\n0.316686 0.175374 0.553421 S\n0.816686 0.824626 0.946579 S\n0.683314 0.824626 0.446579 S\n0.183314 0.175374 0.053421 S\n0.486942 0.755159 0.180211 Br\n0.986942 0.244841 0.319789 Br\n0.513058 0.244841 0.819789 Br\n0.013058 0.755159 0.680211 Br\n0.260924 0.789189 0.439046 Br\n0.760924 0.210811 0.060954 Br\n0.739076 0.210811 0.560954 Br\n0.239076 0.789189 0.939046 Br\n0.553906 0.252540 0.417140 N\n0.053906 0.747460 0.082860 N\n0.446094 0.747460 0.582860 N\n0.946094 0.252540 0.917140 N\n0.575565 0.240534 0.175217 N\n0.075565 0.759466 0.324783 N\n0.424435 0.759466 0.824783 N\n0.924435 0.240534 0.675217 N\n0.174778 0.027932 0.574043 N\n0.674778 0.972068 0.925957 N\n0.825222 0.972068 0.425957 N\n0.325222 0.027932 0.074043 N\n0.190451 0.317942 0.351046 N\n0.690451 0.682058 0.148954 N\n0.809549 0.682058 0.648954 N\n0.309549 0.317942 0.851046 N\n",
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"formula_full": "H32 C8 Se4 S8 Br8 N16",
"formula_reduced": "H8C2SeS2(BrN2)2",
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"updated_at": "2021-11-28T01:35:27.080000Z",
"spacegroup": 14
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{
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{
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"structure_string": "H6 C2 S2 N2 O2 F4\n1.0\n5.804592 0.000000 0.000000\n0.552074 7.083724 0.000000\n0.894078 2.127893 7.424854\nH C S N O F\n6 2 2 2 2 4\ndirect\n0.749644 0.605259 0.488143 H\n0.250356 0.394741 0.511857 H\n0.634685 0.522671 0.717846 H\n0.365315 0.477329 0.282154 H\n0.552984 0.763024 0.582703 H\n0.447016 0.236976 0.417297 H\n0.695505 0.651154 0.610540 C\n0.304495 0.348846 0.389460 C\n0.907459 0.828757 0.798388 S\n0.092541 0.171243 0.201612 S\n0.899007 0.727600 0.658462 N\n0.100993 0.272400 0.341538 N\n0.122350 0.889792 0.830919 O\n0.877650 0.110208 0.169081 O\n0.723957 0.012885 0.780672 F\n0.276043 0.987115 0.219328 F\n0.781685 0.712300 0.990561 F\n0.218315 0.287700 0.009439 F\n",
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{
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"id": "mp-707816",
"created_at": "2022-09-04T14:40:53.411364Z",
"structure_string": "H10 C2 S2 N4 Cl2 O8\n1.0\n5.732567 0.000000 0.000000\n-0.532954 7.563445 0.000000\n-2.287773 -1.642228 8.826192\nH C S N Cl O\n10 2 2 4 2 8\ndirect\n0.225830 0.379142 0.906554 H\n0.774170 0.620858 0.093446 H\n0.488504 0.427307 0.770294 H\n0.511496 0.572693 0.229706 H\n0.288297 0.169892 0.910845 H\n0.711703 0.830108 0.089155 H\n0.571899 0.916916 0.726119 H\n0.428101 0.083084 0.273881 H\n0.787899 0.441824 0.624970 H\n0.212101 0.558176 0.375030 H\n0.576494 0.170942 0.742432 C\n0.423506 0.829058 0.257568 C\n0.748083 0.183109 0.618897 S\n0.251917 0.816891 0.381103 S\n0.472886 0.305011 0.801123 N\n0.527114 0.694989 0.198877 N\n0.363654 0.299059 0.921018 N\n0.636346 0.700941 0.078982 N\n0.028660 0.694688 0.752595 Cl\n0.971340 0.305312 0.247405 Cl\n0.014399 0.641767 0.896480 O\n0.985601 0.358233 0.103520 O\n0.533151 0.016998 0.793710 O\n0.466849 0.983002 0.206290 O\n0.788831 0.581896 0.623094 O\n0.211169 0.418104 0.376906 O\n0.242973 0.634984 0.708388 O\n0.757027 0.365016 0.291612 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S",
"density": 1.5324170199759284,
"density_atomic": 0.07316710443407039,
"volume": 382.6856374401192,
"volume_molar": 8.230667055338298,
"formula_full": "H10 C2 S2 N4 Cl2 O8",
"formula_reduced": "H5CSN2ClO4",
"formula_anonymous": "ABCD2E4F5",
"energy": -151.04695428,
"energy_per_atom": -5.394534081428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.10095428,
"band_gap": 2.4905,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.417000Z",
"spacegroup": 2
}
]
}