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{
"id": "mp-600217",
"created_at": "2022-09-04T14:46:21.866939Z",
"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,
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"updated_at": "2021-11-28T01:37:26.405000Z",
"spacegroup": 61
},
{
"id": "mp-721171",
"created_at": "2022-09-04T14:46:16.217955Z",
"structure_string": "Cs2 Mg2 H24 Cl6 O12\n1.0\n6.831845 0.000000 0.000000\n0.071025 6.865938 0.000000\n0.015671 0.060854 13.707070\nCs Mg H Cl O\n2 2 24 6 12\ndirect\n0.000134 0.992842 0.001145 Cs\n0.012499 0.017561 0.499085 Cs\n0.505384 0.499238 0.751520 Mg\n0.506989 0.503447 0.245831 Mg\n0.852842 0.717951 0.731277 H\n0.832954 0.572882 0.643929 H\n0.270834 0.546437 0.584045 H\n0.430712 0.710670 0.584735 H\n0.554609 0.163751 0.630734 H\n0.702073 0.154619 0.718795 H\n0.452696 0.836265 0.868102 H\n0.286779 0.833598 0.788132 H\n0.562255 0.296606 0.922761 H\n0.745435 0.434864 0.915365 H\n0.167969 0.426445 0.851229 H\n0.168483 0.270958 0.767298 H\n0.853563 0.302148 0.217371 H\n0.849949 0.448269 0.129096 H\n0.552702 0.271739 0.415565 H\n0.699591 0.447939 0.422001 H\n0.463136 0.731783 0.075216 H\n0.307258 0.565100 0.071033 H\n0.181092 0.556772 0.369395 H\n0.159093 0.700141 0.280493 H\n0.739915 0.840523 0.264586 H\n0.577838 0.841327 0.346113 H\n0.453015 0.159631 0.149218 H\n0.281047 0.161687 0.225254 H\n0.503362 0.016280 0.001676 Cl\n0.510064 0.993900 0.494083 Cl\n0.022979 0.493164 0.993318 Cl\n0.992785 0.515296 0.504103 Cl\n0.002830 0.995482 0.750581 Cl\n0.008722 0.003730 0.248685 Cl\n0.778510 0.604075 0.708700 O\n0.392527 0.587902 0.616250 O\n0.586249 0.224931 0.693632 O\n0.407683 0.766242 0.810511 O\n0.614935 0.410430 0.887914 O\n0.231238 0.391250 0.789126 O\n0.782733 0.415474 0.190290 O\n0.585039 0.399425 0.386429 O\n0.423313 0.608974 0.106904 O\n0.233060 0.585618 0.303758 O\n0.615440 0.778950 0.284126 O\n0.405315 0.226134 0.208290 O\n",
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"elements": [
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],
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"volume": 642.9578641409199,
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"formula_full": "Cs2 Mg2 H24 Cl6 O12",
"formula_reduced": "CsMgH12(ClO2)3",
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"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:46:21.387193Z",
"structure_string": "Cs8 Sb8 F32\n1.0\n6.469612 0.000000 0.000000\n0.000000 9.828053 0.000000\n0.000000 0.000000 16.123934\nCs Sb F\n8 8 32\ndirect\n0.500000 0.909040 0.615517 Cs\n0.500000 0.090960 0.384483 Cs\n0.500000 0.409040 0.884483 Cs\n0.500000 0.590960 0.115517 Cs\n0.000000 0.142492 0.739005 Cs\n0.000000 0.857508 0.260995 Cs\n0.000000 0.642492 0.760995 Cs\n0.000000 0.357508 0.239005 Cs\n0.000000 0.284857 0.499194 Sb\n0.000000 0.715143 0.500806 Sb\n0.000000 0.784857 0.000806 Sb\n0.000000 0.215143 0.999194 Sb\n0.500000 0.526575 0.369545 Sb\n0.500000 0.473425 0.630455 Sb\n0.500000 0.026575 0.130455 Sb\n0.500000 0.973425 0.869545 Sb\n0.219513 0.838758 0.452188 F\n0.219513 0.161242 0.547812 F\n0.780487 0.338758 0.047812 F\n0.780487 0.661242 0.952188 F\n0.780487 0.161242 0.547812 F\n0.780487 0.838758 0.452188 F\n0.219513 0.661242 0.952188 F\n0.219513 0.338758 0.047812 F\n0.000000 0.161646 0.402652 F\n0.000000 0.838354 0.597348 F\n0.000000 0.661646 0.097348 F\n0.000000 0.338354 0.902652 F\n0.256421 0.620691 0.583219 F\n0.256421 0.379309 0.416781 F\n0.743579 0.120691 0.916781 F\n0.743579 0.879309 0.083219 F\n0.500000 0.114836 0.782217 F\n0.500000 0.885164 0.217783 F\n0.500000 0.614836 0.717783 F\n0.500000 0.385164 0.282217 F\n0.276851 0.891403 0.794934 F\n0.276851 0.108597 0.205066 F\n0.723149 0.391403 0.705066 F\n0.723149 0.608597 0.294934 F\n0.723149 0.108597 0.205066 F\n0.723149 0.891403 0.794934 F\n0.276851 0.608597 0.294934 F\n0.276851 0.391403 0.705066 F\n0.256421 0.120691 0.916781 F\n0.256421 0.879309 0.083219 F\n0.743579 0.620691 0.583219 F\n0.743579 0.379309 0.416781 F\n",
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"formula_full": "Cs8 Sb8 F32",
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"spacegroup": 55
},
{
"id": "mp-758030",
"created_at": "2022-09-04T14:46:23.339252Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n-9.758601 0.000000 0.000000\n4.876980 8.464436 0.000000\n-0.001334 -0.106550 -14.219341\nLi V P O\n6 6 16 58\ndirect\n0.671818 0.766366 0.058090 Li\n0.093703 0.327346 0.059994 Li\n0.230400 0.327713 0.558023 Li\n0.673092 0.333376 0.604071 Li\n0.040086 0.984736 0.002160 Li\n0.964004 0.948769 0.500606 Li\n0.565246 0.565602 0.254413 V\n0.433601 0.431861 0.753706 V\n0.003658 0.572417 0.751785 V\n0.997128 0.440645 0.252119 V\n0.435412 0.996524 0.248678 V\n0.564459 0.999252 0.748917 V\n0.224675 0.922841 0.840783 P\n0.085282 0.782434 0.341818 P\n0.695916 0.919963 0.344964 P\n0.335110 0.663275 0.131685 P\n0.331290 0.662028 0.631437 P\n0.688416 0.775799 0.840853 P\n0.779278 0.689957 0.659226 P\n0.083131 0.312130 0.843906 P\n0.914389 0.695346 0.157055 P\n0.224528 0.315533 0.342833 P\n0.308705 0.221971 0.162862 P\n0.663263 0.330889 0.367718 P\n0.670347 0.334007 0.868118 P\n0.306882 0.087172 0.655083 P\n0.910870 0.221142 0.661472 P\n0.778109 0.084219 0.159751 P\n0.210158 0.010464 0.570664 O\n0.260474 0.912489 0.329703 O\n0.988744 0.788042 0.071539 O\n0.089551 0.746309 0.830110 O\n0.384658 0.927657 0.827259 O\n0.336068 0.810429 0.178892 O\n0.539813 0.923779 0.330343 O\n0.787058 0.994149 0.077362 O\n0.653619 0.913494 0.828470 O\n0.181405 0.654103 0.678608 O\n0.080210 0.619349 0.326826 O\n0.471073 0.814266 0.677849 O\n0.340213 0.663415 0.027131 O\n0.325695 0.655532 0.527485 O\n0.487660 0.668727 0.173218 O\n0.082900 0.467611 0.826638 O\n0.185045 0.513491 0.171701 O\n0.652829 0.743118 0.329353 O\n0.800804 0.790634 0.755445 O\n0.795074 0.787171 0.576755 O\n0.761535 0.780391 0.933148 O\n0.530984 0.618224 0.822499 O\n0.337865 0.516099 0.672439 O\n0.737644 0.652219 0.164653 O\n0.381851 0.473522 0.325587 O\n0.086896 0.349867 0.327421 O\n0.997254 0.798753 0.250218 O\n0.007923 0.793743 0.428047 O\n0.005789 0.212123 0.582525 O\n0.916742 0.651792 0.667139 O\n0.624267 0.527756 0.668930 O\n0.256343 0.345162 0.828450 O\n0.662419 0.479055 0.325195 O\n0.462734 0.383138 0.173756 O\n0.205626 0.208742 0.081731 O\n0.220254 0.244875 0.435276 O\n0.208884 0.198336 0.259296 O\n0.346846 0.265047 0.662193 O\n0.816787 0.478735 0.822233 O\n0.921799 0.540279 0.171198 O\n0.523403 0.338169 0.821242 O\n0.667496 0.334888 0.971839 O\n0.666653 0.334629 0.472299 O\n0.519586 0.184286 0.323761 O\n0.901142 0.374799 0.668827 O\n0.814299 0.336638 0.322694 O\n0.349444 0.087892 0.166846 O\n0.206885 0.008771 0.749469 O\n0.205466 0.996987 0.926750 O\n0.470068 0.094782 0.667147 O\n0.664601 0.185737 0.820140 O\n0.616791 0.078397 0.172009 O\n0.913073 0.260181 0.161174 O\n0.020992 0.237039 0.936329 O\n0.982929 0.196928 0.759403 O\n0.735978 0.082413 0.663979 O\n0.788180 0.988355 0.431855 O\n0.803414 0.009818 0.254678 O\n",
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"elements": [
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],
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"formula_full": "Li6 V6 P16 O58",
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{
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