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{
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{
"id": "mp-770866",
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"structure_string": "Li4 Mn20 O32\n1.0\n8.523406 0.000000 0.000000\n0.000000 8.523406 0.000000\n0.000000 0.000000 8.523406\nLi Mn O\n4 20 32\ndirect\n0.625000 0.375000 0.875000 Li\n0.875000 0.625000 0.375000 Li\n0.125000 0.125000 0.125000 Li\n0.375000 0.875000 0.625000 Li\n0.501046 0.501046 0.501046 Mn\n0.498954 0.001046 0.998954 Mn\n0.626625 0.623375 0.125000 Mn\n0.623375 0.125000 0.626625 Mn\n0.625000 0.873375 0.376625 Mn\n0.748954 0.748954 0.748954 Mn\n0.751046 0.251046 0.248954 Mn\n0.876625 0.875000 0.126625 Mn\n0.875000 0.126625 0.876625 Mn\n0.873375 0.376625 0.625000 Mn\n0.998954 0.498954 0.001046 Mn\n0.001046 0.998954 0.498954 Mn\n0.125000 0.626625 0.623375 Mn\n0.126625 0.876625 0.875000 Mn\n0.123375 0.375000 0.373375 Mn\n0.248954 0.751046 0.251046 Mn\n0.251046 0.248954 0.751046 Mn\n0.376625 0.625000 0.873375 Mn\n0.373375 0.123375 0.375000 Mn\n0.375000 0.373375 0.123375 Mn\n0.626167 0.891018 0.605089 O\n0.638344 0.861656 0.138344 O\n0.644911 0.358982 0.623833 O\n0.605089 0.626167 0.891018 O\n0.608982 0.394911 0.126167 O\n0.623833 0.644911 0.358982 O\n0.641018 0.123833 0.855089 O\n0.611656 0.111656 0.388344 O\n0.891018 0.605089 0.626167 O\n0.888344 0.888344 0.888344 O\n0.855089 0.641018 0.123833 O\n0.858982 0.876167 0.355089 O\n0.861656 0.138344 0.638344 O\n0.876167 0.355089 0.858982 O\n0.873833 0.108982 0.105089 O\n0.894911 0.373833 0.391018 O\n0.138344 0.638344 0.861656 O\n0.123833 0.855089 0.641018 O\n0.105089 0.873833 0.108982 O\n0.108982 0.105089 0.873833 O\n0.126167 0.608982 0.394911 O\n0.144911 0.141018 0.376167 O\n0.111656 0.388344 0.611656 O\n0.141018 0.376167 0.144911 O\n0.358982 0.623833 0.644911 O\n0.388344 0.611656 0.111656 O\n0.355089 0.858982 0.876167 O\n0.394911 0.126167 0.608982 O\n0.376167 0.144911 0.141018 O\n0.391018 0.894911 0.373833 O\n0.373833 0.391018 0.894911 O\n0.361656 0.361656 0.361656 O\n",
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"elements": [
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],
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"volume": 619.2122332640805,
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"formula_full": "Li4 Mn20 O32",
"formula_reduced": "LiMn5O8",
"formula_anonymous": "AB5C8",
"energy": -462.4978013599999,
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"updated_at": "2021-11-28T01:38:27.293000Z",
"spacegroup": 212
},
{
"id": "mp-567334",
"created_at": "2022-09-04T14:48:08.603928Z",
"structure_string": "Ag8 B48 Cl48\n1.0\n12.608983 0.000000 0.000000\n0.000000 12.608983 0.000000\n0.000000 0.000000 12.608983\nAg B Cl\n8 48 48\ndirect\n0.632898 0.632898 0.632898 Ag\n0.632898 0.867102 0.132898 Ag\n0.132898 0.867102 0.367102 Ag\n0.867102 0.367102 0.132898 Ag\n0.367102 0.367102 0.367102 Ag\n0.132898 0.632898 0.867102 Ag\n0.867102 0.132898 0.632898 Ag\n0.367102 0.132898 0.867102 Ag\n0.906915 0.071880 0.065259 B\n0.129483 0.472852 0.530420 B\n0.428120 0.565259 0.906915 B\n0.071880 0.065259 0.906915 B\n0.406915 0.071880 0.434741 B\n0.593085 0.928120 0.565259 B\n0.027148 0.030420 0.129483 B\n0.030420 0.129483 0.027148 B\n0.571880 0.065259 0.593085 B\n0.472852 0.530420 0.129483 B\n0.928120 0.565259 0.593085 B\n0.428120 0.934741 0.406915 B\n0.469580 0.629483 0.027148 B\n0.469580 0.870517 0.527148 B\n0.934741 0.406915 0.428120 B\n0.093085 0.928120 0.934741 B\n0.065259 0.593085 0.571880 B\n0.071880 0.434741 0.406915 B\n0.093085 0.571880 0.434741 B\n0.629483 0.027148 0.469580 B\n0.530420 0.370517 0.972852 B\n0.065259 0.906915 0.071880 B\n0.527148 0.030420 0.370517 B\n0.906915 0.428120 0.565259 B\n0.030420 0.370517 0.527148 B\n0.928120 0.934741 0.093085 B\n0.629483 0.472852 0.969580 B\n0.972852 0.530420 0.370517 B\n0.870517 0.527148 0.469580 B\n0.406915 0.428120 0.934741 B\n0.027148 0.469580 0.629483 B\n0.593085 0.571880 0.065259 B\n0.565259 0.593085 0.928120 B\n0.434741 0.406915 0.071880 B\n0.565259 0.906915 0.428120 B\n0.972852 0.969580 0.870517 B\n0.370517 0.527148 0.030420 B\n0.969580 0.629483 0.472852 B\n0.527148 0.469580 0.870517 B\n0.434741 0.093085 0.571880 B\n0.969580 0.870517 0.972852 B\n0.129483 0.027148 0.030420 B\n0.870517 0.972852 0.969580 B\n0.571880 0.434741 0.093085 B\n0.934741 0.093085 0.928120 B\n0.370517 0.972852 0.530420 B\n0.530420 0.129483 0.472852 B\n0.472852 0.969580 0.629483 B\n0.806571 0.147562 0.131281 Cl\n0.732595 0.553335 0.443046 Cl\n0.647562 0.368719 0.193429 Cl\n0.056954 0.232595 0.553335 Cl\n0.946665 0.556954 0.232595 Cl\n0.553335 0.443046 0.732595 Cl\n0.556954 0.232595 0.946665 Cl\n0.056954 0.267405 0.053335 Cl\n0.443046 0.732595 0.553335 Cl\n0.943046 0.767405 0.446665 Cl\n0.193429 0.647562 0.368719 Cl\n0.852438 0.868719 0.193429 Cl\n0.446665 0.556954 0.267405 Cl\n0.053335 0.443046 0.767405 Cl\n0.446665 0.943046 0.767405 Cl\n0.946665 0.943046 0.732595 Cl\n0.368719 0.306571 0.147562 Cl\n0.131281 0.693429 0.647562 Cl\n0.131281 0.806571 0.147562 Cl\n0.631281 0.693429 0.852438 Cl\n0.352438 0.631281 0.806571 Cl\n0.306571 0.147562 0.368719 Cl\n0.232595 0.946665 0.556954 Cl\n0.693429 0.647562 0.131281 Cl\n0.147562 0.368719 0.306571 Cl\n0.352438 0.868719 0.306571 Cl\n0.443046 0.767405 0.053335 Cl\n0.852438 0.631281 0.693429 Cl\n0.553335 0.056954 0.232595 Cl\n0.647562 0.131281 0.693429 Cl\n0.868719 0.193429 0.852438 Cl\n0.267405 0.053335 0.056954 Cl\n0.306571 0.352438 0.868719 Cl\n0.193429 0.852438 0.868719 Cl\n0.693429 0.852438 0.631281 Cl\n0.267405 0.446665 0.556954 Cl\n0.631281 0.806571 0.352438 Cl\n0.868719 0.306571 0.352438 Cl\n0.368719 0.193429 0.647562 Cl\n0.943046 0.732595 0.946665 Cl\n0.053335 0.056954 0.267405 Cl\n0.806571 0.352438 0.631281 Cl\n0.147562 0.131281 0.806571 Cl\n0.767405 0.053335 0.443046 Cl\n0.767405 0.446665 0.943046 Cl\n0.556954 0.267405 0.446665 Cl\n0.232595 0.553335 0.056954 Cl\n0.732595 0.946665 0.943046 Cl\n",
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"elements": [
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"density": 2.5542854862403708,
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"volume": 2004.657474209001,
"volume_molar": 11.608009120454494,
"formula_full": "Ag8 B48 Cl48",
"formula_reduced": "Ag(BCl)6",
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"updated_at": "2021-11-28T01:38:27.297000Z",
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},
{
"id": "mp-706632",
"created_at": "2022-09-04T14:48:06.994347Z",
"structure_string": "H60 Rh4 Br12 N20\n1.0\n7.117632 0.000000 0.000000\n0.000000 11.096000 0.000000\n0.000000 0.000000 14.101396\nH Rh Br N\n60 4 12 20\ndirect\n0.091139 0.025878 0.153543 H\n0.408861 0.474122 0.653543 H\n0.908861 0.525878 0.846457 H\n0.591139 0.974122 0.346457 H\n0.908861 0.974122 0.846457 H\n0.591139 0.525878 0.346457 H\n0.091139 0.474122 0.153543 H\n0.408861 0.025878 0.653543 H\n0.132612 0.030075 0.037215 H\n0.367388 0.469925 0.537215 H\n0.867388 0.530075 0.962785 H\n0.632612 0.969925 0.462785 H\n0.867388 0.969925 0.962785 H\n0.632612 0.530075 0.462785 H\n0.132612 0.469925 0.037215 H\n0.367388 0.030075 0.537215 H\n0.309859 0.028168 0.113845 H\n0.190141 0.471832 0.613845 H\n0.690141 0.528168 0.886155 H\n0.809859 0.971832 0.386155 H\n0.690141 0.971832 0.886155 H\n0.809859 0.528168 0.386155 H\n0.309859 0.471832 0.113845 H\n0.190141 0.028168 0.613845 H\n0.993272 0.250000 0.267456 H\n0.506728 0.250000 0.767456 H\n0.006728 0.750000 0.732544 H\n0.493272 0.750000 0.232544 H\n0.865735 0.174574 0.188713 H\n0.634265 0.325426 0.688713 H\n0.134265 0.674574 0.811287 H\n0.365735 0.825426 0.311287 H\n0.134265 0.825426 0.811287 H\n0.365735 0.674574 0.311287 H\n0.865735 0.325426 0.188713 H\n0.634265 0.174574 0.688713 H\n0.528255 0.250000 0.044476 H\n0.971745 0.250000 0.544476 H\n0.471745 0.750000 0.955524 H\n0.028255 0.750000 0.455524 H\n0.397517 0.325551 0.967288 H\n0.102483 0.174449 0.467288 H\n0.602483 0.825551 0.032712 H\n0.897517 0.674449 0.532712 H\n0.602483 0.674449 0.032712 H\n0.897517 0.825551 0.532712 H\n0.397517 0.174449 0.967288 H\n0.102483 0.325551 0.467288 H\n0.297962 0.250000 0.281317 H\n0.202038 0.250000 0.781317 H\n0.702038 0.750000 0.718683 H\n0.797962 0.750000 0.218683 H\n0.447302 0.325710 0.214752 H\n0.052698 0.174290 0.714752 H\n0.552698 0.825710 0.785248 H\n0.947302 0.674290 0.285248 H\n0.552698 0.674290 0.785248 H\n0.947302 0.825710 0.285248 H\n0.447302 0.174290 0.214752 H\n0.052698 0.325710 0.714752 H\n0.173511 0.250000 0.103134 Rh\n0.326489 0.250000 0.603134 Rh\n0.826489 0.750000 0.896866 Rh\n0.673511 0.750000 0.396866 Rh\n0.943401 0.250000 0.965995 Br\n0.556599 0.250000 0.465995 Br\n0.056599 0.750000 0.034005 Br\n0.443401 0.750000 0.534005 Br\n0.847595 0.501298 0.648174 Br\n0.652405 0.998702 0.148174 Br\n0.152405 0.001298 0.351826 Br\n0.347595 0.498702 0.851826 Br\n0.152405 0.498702 0.351826 Br\n0.347595 0.001298 0.851826 Br\n0.847595 0.998702 0.648174 Br\n0.652405 0.501298 0.148174 Br\n0.362915 0.250000 0.216551 N\n0.137085 0.250000 0.716551 N\n0.637085 0.750000 0.783449 N\n0.862915 0.750000 0.283449 N\n0.948807 0.250000 0.198502 N\n0.551193 0.250000 0.698502 N\n0.051193 0.750000 0.801498 N\n0.448807 0.750000 0.301498 N\n0.401355 0.250000 0.010004 N\n0.098645 0.250000 0.510004 N\n0.598645 0.750000 0.989996 N\n0.901355 0.750000 0.489996 N\n0.176644 0.061622 0.102167 N\n0.323356 0.438378 0.602167 N\n0.823356 0.561622 0.897833 N\n0.676644 0.938378 0.397833 N\n0.823356 0.938378 0.897833 N\n0.676644 0.561622 0.397833 N\n0.176644 0.438378 0.102167 N\n0.323356 0.061622 0.602167 N\n",
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{
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"structure_string": "Cs1 H1 S1 O3\n1.0\n3.419485 -3.251245 0.000000\n3.419485 3.251245 0.000000\n0.328202 0.000000 4.706990\nCs H S O\n1 1 1 3\ndirect\n0.995686 0.995686 0.995686 Cs\n0.597373 0.597373 0.597373 H\n0.439247 0.439247 0.439247 S\n0.519190 0.519190 0.140915 O\n0.140915 0.519190 0.519190 O\n0.519190 0.140915 0.519190 O\n",
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{
"id": "mp-1087242",
"created_at": "2022-09-04T14:48:09.057951Z",
"structure_string": "Ce16 Se32\n1.0\n12.019971 -12.019971 0.000000\n12.019969 12.019969 0.000242\n-12.019795 0.000176 17.338130\nCe Se\n16 32\ndirect\n0.519147 0.325913 0.356074 Ce\n0.836928 0.030161 0.356075 Ce\n0.413072 0.719839 0.143925 Ce\n0.730853 0.424087 0.143926 Ce\n0.836927 0.325913 0.356074 Ce\n0.519146 0.030161 0.356075 Ce\n0.730854 0.719839 0.143925 Ce\n0.413073 0.424087 0.143926 Ce\n0.969838 0.163067 0.643921 Ce\n0.674082 0.480856 0.643921 Ce\n0.575918 0.269144 0.856079 Ce\n0.280162 0.586933 0.856079 Ce\n0.674082 0.163067 0.643921 Ce\n0.969839 0.480856 0.643921 Ce\n0.280161 0.269144 0.856079 Ce\n0.575918 0.586933 0.856079 Ce\n0.552515 0.447513 0.500017 Se\n0.947487 0.052488 0.499986 Se\n0.302513 0.697512 0.000014 Se\n0.697485 0.302487 -0.000017 Se\n0.947502 0.447513 0.500017 Se\n0.552499 0.052488 0.499986 Se\n0.697501 0.697512 0.000014 Se\n0.302498 0.302487 -0.000017 Se\n0.576682 0.433059 0.153363 Se\n0.576682 0.720281 0.153364 Se\n0.673318 0.029719 0.346636 Se\n0.673318 0.316941 0.346637 Se\n0.279707 0.423318 0.846636 Se\n0.566928 0.423318 0.846636 Se\n0.683072 0.326682 0.653364 Se\n0.970293 0.326682 0.653364 Se\n0.799126 0.584874 0.169765 Se\n0.370639 0.584874 0.169765 Se\n0.879361 0.165126 0.330235 Se\n0.450874 0.165126 0.330235 Se\n0.415122 0.629351 0.830245 Se\n0.415111 0.200847 0.830222 Se\n0.834889 0.549153 0.669778 Se\n0.834878 0.120649 0.669755 Se\n0.407175 0.375000 0.250000 Se\n0.842827 0.875000 0.250000 Se\n0.407173 0.875000 0.250000 Se\n0.842825 0.375000 0.250000 Se\n0.125006 0.157177 0.750010 Se\n0.624996 0.592823 0.749990 Se\n0.625004 0.157177 0.750010 Se\n0.124994 0.592823 0.749990 Se\n",
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{
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