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{
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"results": [
{
"id": "mp-573145",
"created_at": "2022-09-04T14:47:23.981886Z",
"structure_string": "Cs4 Ga12 S20\n1.0\n12.958810 0.000000 0.000000\n0.000000 7.066105 0.000000\n0.000000 0.248259 10.956192\nCs Ga S\n4 12 20\ndirect\n0.416826 0.865042 0.358836 Cs\n0.083174 0.365042 0.358836 Cs\n0.916826 0.634958 0.641164 Cs\n0.583174 0.134958 0.641164 Cs\n0.800079 0.983083 0.328065 Ga\n0.199921 0.016917 0.671935 Ga\n0.300079 0.516917 0.671935 Ga\n0.462652 0.396554 0.128491 Ga\n0.699921 0.483083 0.328065 Ga\n0.725403 0.264298 0.015258 Ga\n0.962652 0.103446 0.871509 Ga\n0.037348 0.896554 0.128491 Ga\n0.774597 0.764298 0.015258 Ga\n0.274597 0.735702 0.984742 Ga\n0.537348 0.603446 0.871509 Ga\n0.225403 0.235702 0.984742 Ga\n0.290111 0.004103 0.860891 S\n0.553054 0.292488 0.955847 S\n0.709889 0.995897 0.139109 S\n0.201891 0.738155 0.568528 S\n0.701891 0.761845 0.431472 S\n0.298109 0.238155 0.568528 S\n0.790111 0.495897 0.139109 S\n0.209889 0.504103 0.860891 S\n0.966073 0.874928 0.315068 S\n0.533927 0.374928 0.315068 S\n0.033927 0.125072 0.684932 S\n0.446946 0.707512 0.044153 S\n0.946946 0.792488 0.955847 S\n0.053054 0.207512 0.044153 S\n0.798109 0.261845 0.431472 S\n0.811216 0.253128 0.838291 S\n0.688784 0.753128 0.838291 S\n0.311216 0.246872 0.161709 S\n0.188784 0.746872 0.161709 S\n0.466073 0.625072 0.684932 S\n",
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"elements": [
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"volume": 1003.2400088675378,
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"formula_full": "Cs4 Ga12 S20",
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"updated_at": "2021-11-28T01:38:03.429000Z",
"spacegroup": 14
},
{
"id": "mp-1031885",
"created_at": "2022-09-04T14:42:23.180986Z",
"structure_string": "K1 Mg6 Mn1 O8\n1.0\n8.564280 0.000000 0.000000\n0.000000 4.495845 0.000000\n0.000000 0.000000 4.495845\nK Mg Mn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254171 0.000000 0.500000 Mg\n0.745829 0.000000 0.500000 Mg\n0.254171 0.500000 0.000000 Mg\n0.745829 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.219703 0.000000 0.000000 O\n0.780297 0.000000 0.000000 O\n0.247111 0.500000 0.500000 O\n0.752889 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "K-Mg-Mn-O",
"density": 3.5287425188176464,
"density_atomic": 0.09242861919241084,
"volume": 173.10655660334405,
"volume_molar": 6.515450314651533,
"formula_full": "K1 Mg6 Mn1 O8",
"formula_reduced": "KMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -99.81994968,
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"updated_at": "2021-11-28T01:35:44.770000Z",
"spacegroup": 123
},
{
"id": "mp-1227779",
"created_at": "2022-09-04T14:39:41.741402Z",
"structure_string": "Co2 H31 S2 N9 O11\n1.0\n0.054993 -0.037384 -7.054902\n2.487399 8.087853 -2.506718\n8.577687 0.038987 -3.455976\nCo H S N O\n2 31 2 9 11\ndirect\n0.535586 0.614570 0.332988 Co\n0.459867 0.377338 0.675213 Co\n0.831769 0.814467 0.194691 H\n0.184487 0.189009 0.798852 H\n0.414263 0.938265 0.319130 H\n0.583718 0.071814 0.685518 H\n0.868129 0.859812 0.421391 H\n0.126946 0.137846 0.581428 H\n0.788358 0.352114 0.240624 H\n0.223199 0.637329 0.745631 H\n0.548960 0.351305 0.247618 H\n0.470100 0.629907 0.730224 H\n0.927573 0.640581 0.143506 H\n0.089408 0.363383 0.847864 H\n0.441500 0.775067 0.057707 H\n0.556871 0.226492 0.941757 H\n0.768563 0.786073 0.049493 H\n0.239477 0.214615 0.949413 H\n0.698549 0.477822 0.086844 H\n0.313981 0.516269 0.899368 H\n0.304574 0.620136 0.163666 H\n0.688566 0.381934 0.825431 H\n0.219732 0.794951 0.214710 H\n0.770516 0.203863 0.782956 H\n0.963320 0.017969 0.297859 H\n0.034122 0.979541 0.706231 H\n0.500172 0.832323 0.479338 H\n0.496688 0.172286 0.525693 H\n0.260695 0.829553 0.489469 H\n0.727991 0.189238 0.517380 H\n0.265563 0.409584 0.479732 H\n0.172096 0.564426 0.560757 H\n0.814058 0.434024 0.469299 H\n0.791911 0.745261 0.754676 S\n0.205121 0.261492 0.247210 S\n0.657101 0.425911 0.212260 N\n0.353717 0.560398 0.773314 N\n0.412024 0.830017 0.414024 N\n0.577369 0.181765 0.592890 N\n0.797452 0.729369 0.160335 N\n0.218269 0.272680 0.835760 N\n0.352124 0.715361 0.172953 N\n0.638271 0.284357 0.822897 N\n0.305534 0.489552 0.516330 N\n0.703523 0.780778 0.620296 O\n0.290145 0.237476 0.381767 O\n0.661524 0.852004 0.862680 O\n0.342756 0.151863 0.144484 O\n0.008513 0.786506 0.682038 O\n0.992774 0.213860 0.324316 O\n0.800700 0.566221 0.851096 O\n0.192533 0.438171 0.144541 O\n0.943686 0.909240 0.304062 O\n0.053290 0.089391 0.698793 O\n0.677364 0.500621 0.500197 O\n",
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"elements": [
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"H",
"S",
"N",
"O"
],
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"density": 1.7544965972354074,
"density_atomic": 0.11277404477283265,
"volume": 487.7008722245417,
"volume_molar": 5.340006002383572,
"formula_full": "Co2 H31 S2 N9 O11",
"formula_reduced": "Co2H31S2N9O11",
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"energy": -305.97778343,
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"updated_at": "2021-11-28T01:34:25.527000Z",
"spacegroup": 1
},
{
"id": "mp-541300",
"created_at": "2022-09-04T14:40:00.603924Z",
"structure_string": "Co4 H16 Se4 O20\n1.0\n10.120290 0.000000 0.000000\n0.000000 6.580063 0.000000\n0.000000 5.104744 7.259422\nCo H Se O\n4 16 4 20\ndirect\n0.626278 0.839003 0.516943 Co\n0.126278 0.160997 0.983057 Co\n0.373722 0.160997 0.483057 Co\n0.873722 0.839003 0.016943 Co\n0.529360 0.742512 0.894641 H\n0.029360 0.257488 0.605359 H\n0.470640 0.257488 0.105359 H\n0.970640 0.742512 0.394641 H\n0.712578 0.605623 0.869264 H\n0.212578 0.394377 0.630736 H\n0.287422 0.394377 0.130736 H\n0.787422 0.605623 0.369264 H\n0.583573 0.458008 0.879238 H\n0.083573 0.541992 0.620762 H\n0.416427 0.541992 0.120762 H\n0.916427 0.458008 0.379238 H\n0.888731 0.144408 0.624803 H\n0.388731 0.855592 0.875197 H\n0.111269 0.855592 0.375197 H\n0.611269 0.144408 0.124803 H\n0.120930 0.763429 0.820701 Se\n0.620930 0.236571 0.679299 Se\n0.879070 0.236571 0.179299 Se\n0.379070 0.763429 0.320701 Se\n0.469532 0.795660 0.955385 O\n0.969532 0.204340 0.544615 O\n0.530468 0.204340 0.044615 O\n0.030468 0.795660 0.455385 O\n0.571519 0.144236 0.535526 O\n0.071519 0.855764 0.964474 O\n0.428481 0.855764 0.464474 O\n0.928481 0.144236 0.035526 O\n0.174922 0.461510 0.989177 O\n0.674921 0.538490 0.510823 O\n0.825078 0.538490 0.010823 O\n0.325078 0.461510 0.489177 O\n0.627433 0.629868 0.798837 O\n0.127433 0.370132 0.701163 O\n0.372567 0.370132 0.201163 O\n0.872567 0.629868 0.298837 O\n0.234975 0.931827 0.227605 O\n0.734975 0.068173 0.272395 O\n0.765025 0.068173 0.772395 O\n0.265025 0.931827 0.727605 O\n",
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"elements": [
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"Se",
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],
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"density": 3.0491887298343494,
"density_atomic": 0.09101807036322829,
"volume": 483.42048808998044,
"volume_molar": 6.616423239876741,
"formula_full": "Co4 H16 Se4 O20",
"formula_reduced": "CoH4SeO5",
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"energy": -250.26603567000004,
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"updated_at": "2021-11-28T01:34:47.021000Z",
"spacegroup": 14
},
{
"id": "mp-867580",
"created_at": "2022-09-04T14:40:34.228736Z",
"structure_string": "Li4 Cr10 Si8 O28\n1.0\n-1.551701 -0.805221 5.336206\n10.418103 6.612578 5.387387\n-3.291753 7.333178 -0.028855\nLi Cr Si O\n4 10 8 28\ndirect\n0.173528 0.054580 0.401282 Li\n0.673418 0.554535 0.901257 Li\n0.326573 0.445473 0.098744 Li\n0.826459 0.945423 0.598736 Li\n0.499948 0.499960 0.500067 Cr\n0.882128 0.192188 0.618786 Cr\n0.381733 0.692691 0.117826 Cr\n0.618223 0.307327 0.882142 Cr\n0.117829 0.807842 0.381156 Cr\n0.000176 0.999978 0.999997 Cr\n0.380475 0.286171 0.424912 Cr\n0.880160 0.785557 0.924564 Cr\n0.119853 0.214410 0.075459 Cr\n0.619510 0.713831 0.575063 Cr\n0.377813 0.112852 0.743434 Si\n0.878189 0.612855 0.243200 Si\n0.121767 0.387152 0.756841 Si\n0.622236 0.887158 0.256534 Si\n0.689490 0.103520 0.291272 Si\n0.189274 0.603385 0.791449 Si\n0.810716 0.396621 0.208564 Si\n0.310524 0.896484 0.708711 Si\n0.800228 0.083750 0.483957 O\n0.299989 0.583765 0.984119 O\n0.699992 0.416227 0.015893 O\n0.199779 0.916258 0.516037 O\n0.603031 0.176107 0.777288 O\n0.103480 0.676076 0.277274 O\n0.896521 0.323933 0.722709 O\n0.397004 0.823907 0.222676 O\n0.530142 0.006910 0.264931 O\n0.029659 0.506898 0.765107 O\n0.970322 0.493110 0.234901 O\n0.469848 0.993093 0.735084 O\n0.240970 0.162003 0.562005 O\n0.741009 0.661820 0.061809 O\n0.258977 0.338176 0.938195 O\n0.759052 0.838009 0.437989 O\n0.931797 0.094858 0.175736 O\n0.431764 0.594565 0.676281 O\n0.568204 0.405436 0.323727 O\n0.068217 0.905120 0.824235 O\n0.499414 0.202124 0.242459 O\n0.999387 0.701955 0.742127 O\n0.000589 0.298043 0.257886 O\n0.500574 0.797878 0.757545 O\n0.185949 0.116368 0.894915 O\n0.685907 0.616266 0.394328 O\n0.314034 0.383708 0.605717 O\n0.814138 0.883643 0.105071 O\n",
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"formula_full": "Li4 Cr10 Si8 O28",
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},
{
"id": "mp-1227585",
"created_at": "2022-09-04T14:43:22.630488Z",
"structure_string": "Ca1 Ti8 Mn1 P12 O48\n1.0\n14.751072 -4.282942 0.000000\n14.751072 4.282942 0.000000\n13.507529 0.000000 7.313301\nCa Ti Mn P O\n1 8 1 12 48\ndirect\n0.500000 0.500000 0.500000 Ca\n0.319646 0.319646 0.319646 Ti\n0.819600 0.819600 0.819600 Ti\n0.180400 0.180400 0.180400 Ti\n0.680354 0.680354 0.680354 Ti\n0.574079 0.574079 0.574079 Ti\n0.073377 0.073377 0.073377 Ti\n0.926623 0.926623 0.926623 Ti\n0.425921 0.425921 0.425921 Ti\n0.000000 0.000000 0.000000 Mn\n0.910056 0.631244 0.337679 P\n0.409406 0.129770 0.838432 P\n0.631244 0.337679 0.910056 P\n0.129770 0.838432 0.409406 P\n0.337679 0.910056 0.631244 P\n0.838432 0.409406 0.129770 P\n0.590594 0.870230 0.161568 P\n0.089944 0.368756 0.662321 P\n0.870230 0.161568 0.590594 P\n0.368756 0.662321 0.089944 P\n0.161568 0.590594 0.870230 P\n0.662321 0.089944 0.368756 P\n0.148503 0.414276 0.050989 O\n0.649592 0.914247 0.550061 O\n0.414276 0.050989 0.148503 O\n0.914247 0.550061 0.649592 O\n0.050989 0.148503 0.414276 O\n0.550061 0.649592 0.914247 O\n0.350408 0.085753 0.449939 O\n0.851497 0.585724 0.949011 O\n0.085753 0.449939 0.350408 O\n0.585724 0.949011 0.851497 O\n0.449939 0.350408 0.085753 O\n0.949011 0.851497 0.585724 O\n0.448507 0.810697 0.701735 O\n0.946799 0.311259 0.202381 O\n0.810697 0.701735 0.448507 O\n0.311259 0.202381 0.946799 O\n0.701735 0.448507 0.810697 O\n0.202381 0.946799 0.311259 O\n0.053201 0.688741 0.797619 O\n0.551493 0.189303 0.298265 O\n0.688741 0.797619 0.053201 O\n0.189303 0.298265 0.551493 O\n0.797619 0.053201 0.688741 O\n0.298265 0.551493 0.189303 O\n0.543436 0.720601 0.364141 O\n0.042765 0.216329 0.864851 O\n0.720601 0.364141 0.543436 O\n0.216329 0.864851 0.042765 O\n0.364141 0.543436 0.720601 O\n0.864851 0.042765 0.216329 O\n0.957235 0.783671 0.135149 O\n0.456564 0.279399 0.635859 O\n0.783671 0.135149 0.957235 O\n0.279399 0.635859 0.456564 O\n0.135149 0.957235 0.783671 O\n0.635859 0.456564 0.279399 O\n0.784759 0.597249 0.406596 O\n0.283960 0.094640 0.909107 O\n0.597249 0.406596 0.784759 O\n0.094640 0.909107 0.283960 O\n0.406596 0.784759 0.597249 O\n0.909107 0.283960 0.094640 O\n0.716040 0.905360 0.090893 O\n0.215241 0.402751 0.593404 O\n0.905360 0.090893 0.716040 O\n0.402751 0.593404 0.215241 O\n0.090893 0.716040 0.905360 O\n0.593404 0.215241 0.402751 O\n",
"nsites": 70,
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"elements": [
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],
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"formula_full": "Ca1 Ti8 Mn1 P12 O48",
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"energy": -589.83215403,
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},
{
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