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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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"C",
"Se",
"S",
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"N"
],
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"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-764969",
"created_at": "2022-09-04T14:46:20.375870Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.077848 0.000000 0.000000\n0.000000 10.437499 0.000000\n0.000000 0.001430 14.275628\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.249294 0.996170 0.332815 Li\n0.749253 0.996938 0.000253 Li\n0.250747 0.996938 0.000253 Li\n0.750671 0.999928 0.666536 Li\n0.249329 0.999928 0.666536 Li\n0.750706 0.996170 0.332815 Li\n0.749129 0.501077 0.499616 Li\n0.250871 0.501077 0.499616 Li\n0.751205 0.502535 0.833119 Li\n0.248795 0.502535 0.833119 Li\n0.751489 0.504363 0.167376 Li\n0.248511 0.504363 0.167376 Li\n0.000000 0.218010 0.839686 Mn\n0.000000 0.218451 0.173553 Mn\n0.500000 0.281319 0.339894 Mn\n0.500000 0.281657 0.006503 Mn\n0.000000 0.218476 0.507966 Fe\n0.500000 0.279758 0.672186 Fe\n0.000000 0.724213 0.995717 Fe\n0.000000 0.720007 0.660673 Fe\n0.000000 0.722937 0.327635 Co\n0.500000 0.777024 0.160622 Co\n0.500000 0.779882 0.494460 Co\n0.500000 0.777091 0.825606 Co\n0.500000 0.089366 0.194155 P\n0.500000 0.090574 0.860195 P\n0.500000 0.092179 0.526859 P\n0.000000 0.406658 0.692776 P\n0.000000 0.408579 0.362547 P\n0.000000 0.410647 0.027582 P\n0.500000 0.597195 0.638474 P\n0.500000 0.598739 0.971669 P\n0.500000 0.598230 0.306353 P\n0.000000 0.901715 0.139142 P\n0.000000 0.901671 0.805894 P\n0.000000 0.903575 0.473304 P\n0.000000 0.039173 0.763959 O\n0.000000 0.042145 0.432548 O\n0.000000 0.039422 0.098238 O\n0.500000 0.096228 0.419443 O\n0.500000 0.094577 0.086608 O\n0.500000 0.097120 0.752636 O\n0.702120 0.160674 0.905847 O\n0.297880 0.160674 0.905847 O\n0.701886 0.164231 0.572179 O\n0.298114 0.164231 0.572179 O\n0.702356 0.159696 0.239517 O\n0.297644 0.159696 0.239517 O\n0.202486 0.338293 0.408142 O\n0.797514 0.338293 0.408142 O\n0.203043 0.336487 0.737744 O\n0.796957 0.336487 0.737744 O\n0.201947 0.340155 0.072852 O\n0.798053 0.340155 0.072852 O\n0.000000 0.401902 0.585123 O\n0.000000 0.405117 0.920199 O\n0.000000 0.402659 0.254892 O\n0.500000 0.458843 0.598992 O\n0.500000 0.460516 0.930964 O\n0.500000 0.460266 0.264796 O\n0.000000 0.545695 0.733061 O\n0.000000 0.549578 0.067844 O\n0.000000 0.547825 0.401364 O\n0.500000 0.601376 0.746459 O\n0.500000 0.601433 0.079684 O\n0.500000 0.601551 0.414063 O\n0.703867 0.668476 0.926936 O\n0.703047 0.667605 0.592780 O\n0.704356 0.668633 0.261827 O\n0.295644 0.668633 0.261827 O\n0.296133 0.668476 0.926936 O\n0.296953 0.667605 0.592780 O\n0.203624 0.831278 0.094264 O\n0.796376 0.831278 0.094264 O\n0.203347 0.830883 0.761347 O\n0.203777 0.833221 0.428051 O\n0.796653 0.830883 0.761347 O\n0.796223 0.833221 0.428051 O\n0.000000 0.899042 0.247313 O\n0.000000 0.900353 0.581268 O\n0.000000 0.899816 0.913833 O\n0.500000 0.950501 0.233782 O\n0.500000 0.951669 0.899439 O\n0.500000 0.953947 0.567632 O\n",
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"elements": [
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"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.487188908250611,
"density_atomic": 0.09275509660826659,
"volume": 905.610614096581,
"volume_molar": 6.492517371237681,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"energy": -632.3769199000001,
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"spacegroup": 6
},
{
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"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.309750 0.000000 0.000000\n-2.539257 6.913180 0.000000\n-1.260220 -3.405427 9.714088\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.345865 0.933130 0.782188 Li\n0.654135 0.066870 0.217812 Li\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.251287 0.255471 0.252228 Cr\n0.748713 0.744529 0.747772 Cr\n0.848117 0.200173 0.976120 P\n0.351647 0.702311 0.474243 P\n0.151883 0.799827 0.023880 P\n0.648353 0.297689 0.525757 P\n0.961590 0.901178 0.246160 H\n0.038410 0.098822 0.753840 H\n0.434598 0.403739 0.743321 H\n0.565402 0.596261 0.256679 H\n0.772271 0.528572 0.596355 O\n0.890964 0.697035 0.074947 O\n0.868680 0.210025 0.560625 O\n0.912981 0.239330 0.131649 O\n0.087019 0.760670 0.868351 O\n0.012145 0.965918 0.686984 O\n0.987855 0.034082 0.313016 O\n0.227729 0.471428 0.403645 O\n0.109036 0.302965 0.925053 O\n0.380402 0.723562 0.064039 O\n0.131320 0.789975 0.439375 O\n0.391236 0.199270 0.582079 O\n0.283587 0.030955 0.105229 O\n0.491329 0.464344 0.180034 O\n0.508671 0.535656 0.819966 O\n0.431857 0.761619 0.632101 O\n0.568143 0.238381 0.367899 O\n0.619598 0.276438 0.935961 O\n0.608764 0.800730 0.417921 O\n0.716413 0.969045 0.894771 O\n",
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"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
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"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:46:17.316213Z",
"structure_string": "Zn2 P4 H6 C8 N2 O16\n1.0\n4.997401 0.000000 7.426192\n4.997401 0.000000 -7.426192\n-4.997401 8.016008 0.000000\nZn P H C N O\n2 4 6 8 2 16\ndirect\n0.515423 0.484577 0.000000 Zn\n0.265423 0.734577 0.500000 Zn\n0.258366 0.548498 0.743084 P\n0.451502 0.741634 0.256916 P\n0.265282 0.055414 0.756916 P\n0.944586 0.734718 0.243084 P\n0.275004 0.724996 0.000000 H\n0.025004 0.974996 0.500000 H\n0.111079 0.258801 0.677746 H\n0.741199 0.888921 0.322254 H\n0.183332 0.831054 0.822254 H\n0.168946 0.816668 0.177746 H\n0.618640 0.496190 0.476483 C\n0.503810 0.381360 0.523517 C\n0.892157 0.269708 0.023517 C\n0.730292 0.107843 0.976483 C\n0.619417 0.329971 0.622276 C\n0.670029 0.380583 0.377724 C\n0.747142 0.957696 0.877724 C\n0.042304 0.252858 0.122276 C\n0.668847 0.331153 0.500000 N\n0.918847 0.081153 0.000000 N\n0.439204 0.554780 0.826338 O\n0.445220 0.560796 0.173662 O\n0.362865 0.978442 0.673662 O\n0.021558 0.637135 0.326338 O\n0.407481 0.226713 0.919327 O\n0.773287 0.592519 0.080673 O\n0.238154 0.557386 0.580673 O\n0.442614 0.761846 0.419327 O\n0.248837 0.704523 0.861245 O\n0.295477 0.751163 0.138755 O\n0.137592 0.093278 0.638755 O\n0.906722 0.862408 0.361245 O\n0.093394 0.368085 0.707897 O\n0.631915 0.906606 0.292103 O\n0.135497 0.910188 0.792103 O\n0.089812 0.864503 0.207897 O\n",
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"formula_full": "Zn2 P4 H6 C8 N2 O16",
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{
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"formula_full": "Zn12 H96 C16 Se20 N48 O60",
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"updated_at": "2021-11-28T01:37:31.524000Z",
"spacegroup": 57
},
{
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{
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"formula_full": "K2 Al4 P4 H16 O24 F2",
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"energy": -333.39948255,
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"updated_at": "2021-11-28T01:38:30.429000Z",
"spacegroup": 32
}
]
}