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{
"id": "mp-770513",
"created_at": "2022-09-04T14:42:45.905744Z",
"structure_string": "Li32 Mn8 O28\n1.0\n10.118883 0.000000 0.000000\n0.000000 7.671501 0.000000\n0.000000 3.504652 8.938417\nLi Mn O\n32 8 28\ndirect\n0.528129 0.902307 0.922502 Li\n0.518588 0.886385 0.632826 Li\n0.269225 0.905564 0.546115 Li\n0.971871 0.902307 0.422502 Li\n0.043207 0.728080 0.694011 Li\n0.981412 0.886385 0.132826 Li\n0.721084 0.714747 0.587940 Li\n0.230775 0.905564 0.046115 Li\n0.517641 0.579491 0.866193 Li\n0.491978 0.652096 0.519104 Li\n0.456793 0.728080 0.194011 Li\n0.761516 0.492303 0.877085 Li\n0.778916 0.714747 0.087940 Li\n0.261516 0.507697 0.622915 Li\n0.982359 0.579491 0.366193 Li\n0.991978 0.347904 0.980896 Li\n0.008022 0.652096 0.019104 Li\n0.017641 0.420509 0.633807 Li\n0.738484 0.492303 0.377085 Li\n0.221084 0.285253 0.912060 Li\n0.238484 0.507697 0.122915 Li\n0.543207 0.271920 0.805989 Li\n0.508022 0.347904 0.480896 Li\n0.482359 0.420509 0.133807 Li\n0.769225 0.094436 0.953885 Li\n0.278916 0.285253 0.412060 Li\n0.018588 0.113615 0.867174 Li\n0.956793 0.271920 0.305989 Li\n0.028129 0.097693 0.577498 Li\n0.730775 0.094436 0.453885 Li\n0.481412 0.113615 0.367174 Li\n0.471871 0.097693 0.077498 Li\n0.791907 0.893294 0.777813 Mn\n0.708093 0.893294 0.277813 Mn\n0.276809 0.693848 0.842876 Mn\n0.223191 0.693848 0.342876 Mn\n0.776809 0.306152 0.657124 Mn\n0.723191 0.306152 0.157124 Mn\n0.291907 0.106706 0.722187 Mn\n0.208093 0.106706 0.222187 Mn\n0.902336 0.897346 0.939163 O\n0.170215 0.903922 0.718432 O\n0.887693 0.874899 0.614303 O\n0.597664 0.897346 0.439163 O\n0.658027 0.732339 0.773595 O\n0.329785 0.903922 0.218432 O\n0.612307 0.874899 0.114303 O\n0.386849 0.672331 0.689622 O\n0.841973 0.732339 0.273595 O\n0.139591 0.527777 0.935843 O\n0.100918 0.659714 0.505243 O\n0.113151 0.672331 0.189622 O\n0.360409 0.527777 0.435843 O\n0.600918 0.340286 0.994757 O\n0.399082 0.659714 0.005243 O\n0.639591 0.472223 0.564157 O\n0.886849 0.327669 0.810378 O\n0.899082 0.340286 0.494757 O\n0.860409 0.472223 0.064157 O\n0.158027 0.267661 0.726405 O\n0.613151 0.327669 0.310378 O\n0.387693 0.125101 0.885697 O\n0.670215 0.096078 0.781568 O\n0.341973 0.267661 0.226405 O\n0.402336 0.102654 0.560837 O\n0.112307 0.125101 0.385697 O\n0.829785 0.096078 0.281568 O\n0.097664 0.102654 0.060837 O\n",
"nsites": 68,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 2.6554727015049036,
"density_atomic": 0.09800209970218376,
"volume": 693.8626846429165,
"volume_molar": 6.144909933869314,
"formula_full": "Li32 Mn8 O28",
"formula_reduced": "Li8Mn2O7",
"formula_anonymous": "A2B7C8",
"energy": -409.02728091,
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"band_gap": 0.9122,
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"total_magnetization": 31.9978249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.582000Z",
"spacegroup": 14
},
{
"id": "mp-27381",
"created_at": "2022-09-04T14:42:45.915859Z",
"structure_string": "Cs4 Sn4 I12\n1.0\n4.832290 0.000000 0.000000\n0.000000 10.765026 0.000000\n0.000000 0.000000 18.147277\nCs Sn I\n4 4 12\ndirect\n0.250000 0.583477 0.170182 Cs\n0.750000 0.416523 0.829818 Cs\n0.250000 0.083477 0.329818 Cs\n0.750000 0.916523 0.670182 Cs\n0.250000 0.841860 0.938978 Sn\n0.750000 0.158140 0.061022 Sn\n0.250000 0.341860 0.561022 Sn\n0.750000 0.658140 0.438978 Sn\n0.750000 0.526100 0.611907 I\n0.250000 0.473900 0.388093 I\n0.750000 0.026100 0.888093 I\n0.250000 0.973900 0.111907 I\n0.750000 0.793174 0.291874 I\n0.250000 0.206826 0.708126 I\n0.750000 0.293174 0.208126 I\n0.250000 0.706826 0.791874 I\n0.750000 0.668496 0.998874 I\n0.250000 0.331504 0.001126 I\n0.750000 0.168496 0.501126 I\n0.250000 0.831504 0.498874 I\n",
"nsites": 20,
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"elements": [
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],
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"volume": 944.0164042171971,
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"formula_full": "Cs4 Sn4 I12",
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},
{
"id": "mp-554803",
"created_at": "2022-09-04T14:42:45.982210Z",
"structure_string": "V4 Pb4 Cl4 O12\n1.0\n5.359289 0.000000 0.000000\n0.000000 7.312461 0.000000\n0.000000 0.000000 10.570388\nV Pb Cl O\n4 4 4 12\ndirect\n0.750000 0.933007 0.528047 V\n0.250000 0.433007 0.971953 V\n0.750000 0.566993 0.028047 V\n0.250000 0.066993 0.471953 V\n0.750000 0.389352 0.657645 Pb\n0.750000 0.110648 0.157645 Pb\n0.250000 0.889352 0.842355 Pb\n0.250000 0.610648 0.342355 Pb\n0.250000 0.550540 0.605218 Cl\n0.250000 0.949460 0.105218 Cl\n0.750000 0.449460 0.394782 Cl\n0.750000 0.050540 0.894782 Cl\n0.007983 0.612842 0.915022 O\n0.250000 0.230323 0.365053 O\n0.750000 0.769677 0.634947 O\n0.507983 0.112842 0.584978 O\n0.992017 0.112842 0.584978 O\n0.992017 0.387158 0.084978 O\n0.492017 0.612842 0.915022 O\n0.007983 0.887158 0.415022 O\n0.507983 0.387158 0.084978 O\n0.750000 0.730323 0.134947 O\n0.492017 0.887158 0.415022 O\n0.250000 0.269677 0.865053 O\n",
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"elements": [
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"Cl",
"O"
],
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"volume": 414.249190890039,
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"formula_full": "V4 Pb4 Cl4 O12",
"formula_reduced": "VPbClO3",
"formula_anonymous": "ABCD3",
"energy": -167.14315623,
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"updated_at": "2021-11-28T01:35:55.379000Z",
"spacegroup": 62
},
{
"id": "mp-1196618",
"created_at": "2022-09-04T14:42:46.035548Z",
"structure_string": "Co4 B40 H84 C48 Cl8\n1.0\n12.438849 0.000000 0.000000\n0.000000 9.325912 0.000000\n-6.206510 0.000000 19.623717\nCo B H C Cl\n4 40 84 48 8\ndirect\n0.813600 0.270238 0.327207 Co\n0.813600 0.229762 0.827207 Co\n0.186400 0.729762 0.672793 Co\n0.186400 0.770238 0.172793 Co\n0.856387 0.485744 0.372040 B\n0.856387 0.014256 0.872040 B\n0.143613 0.514256 0.627960 B\n0.143613 0.985744 0.127960 B\n0.849793 0.394751 0.244195 B\n0.849793 0.105249 0.744195 B\n0.150207 0.605249 0.755805 B\n0.150207 0.894751 0.255805 B\n0.828201 0.585477 0.282835 B\n0.828201 0.914523 0.782835 B\n0.171799 0.414523 0.717165 B\n0.171799 0.085477 0.217165 B\n0.714467 0.421600 0.362962 B\n0.714467 0.078400 0.862962 B\n0.285533 0.578400 0.637038 B\n0.285533 0.921600 0.137038 B\n0.707142 0.323507 0.226506 B\n0.707142 0.176493 0.726506 B\n0.292858 0.676493 0.773494 B\n0.292858 0.823507 0.273494 B\n0.729491 0.500699 0.202883 B\n0.729491 0.999301 0.702883 B\n0.270509 0.499301 0.797117 B\n0.270509 0.000699 0.297117 B\n0.736733 0.600084 0.342068 B\n0.736733 0.899916 0.842068 B\n0.263267 0.399916 0.657932 B\n0.263267 0.100084 0.157932 B\n0.679257 0.618303 0.253595 B\n0.679257 0.881697 0.753595 B\n0.320743 0.381697 0.746405 B\n0.320743 0.118303 0.246405 B\n0.609177 0.515854 0.302017 B\n0.609177 0.984146 0.802017 B\n0.390823 0.484146 0.697983 B\n0.390823 0.015854 0.197983 B\n0.604973 0.457704 0.220258 B\n0.604973 0.042296 0.720258 B\n0.395027 0.542296 0.779742 B\n0.395027 0.957704 0.279742 B\n0.003692 0.441582 0.332968 H\n0.003692 0.058418 0.832968 H\n0.996308 0.558418 0.667032 H\n0.996308 0.941582 0.167032 H\n0.914984 0.513175 0.428343 H\n0.914984 0.986825 0.928343 H\n0.085016 0.486825 0.571657 H\n0.085016 0.013175 0.071657 H\n0.903116 0.358367 0.207183 H\n0.903116 0.141633 0.707183 H\n0.096884 0.641633 0.792817 H\n0.096884 0.858367 0.292817 H\n0.886885 0.683697 0.277194 H\n0.886885 0.816303 0.777194 H\n0.113115 0.316303 0.722806 H\n0.113115 0.183697 0.222806 H\n0.697337 0.385576 0.414671 H\n0.697337 0.114424 0.914671 H\n0.302663 0.614424 0.585329 H\n0.302663 0.885576 0.085329 H\n0.683258 0.226008 0.186906 H\n0.683258 0.273992 0.686906 H\n0.316742 0.773992 0.813094 H\n0.316742 0.726008 0.313094 H\n0.728467 0.532352 0.146262 H\n0.728467 0.967648 0.646262 H\n0.271533 0.467648 0.853738 H\n0.271533 0.032352 0.353738 H\n0.740877 0.697283 0.380685 H\n0.740877 0.802717 0.880685 H\n0.259123 0.302717 0.619315 H\n0.259123 0.197283 0.119315 H\n0.582733 0.262653 0.289884 H\n0.582733 0.237347 0.789884 H\n0.417267 0.737347 0.710116 H\n0.417267 0.762653 0.210116 H\n0.647180 0.734186 0.230719 H\n0.647180 0.765814 0.730719 H\n0.352820 0.265814 0.769281 H\n0.352820 0.234186 0.269281 H\n0.522623 0.540918 0.313570 H\n0.522623 0.959082 0.813570 H\n0.477377 0.459082 0.686430 H\n0.477377 0.040918 0.186430 H\n0.515802 0.445474 0.177701 H\n0.515802 0.054526 0.677701 H\n0.484198 0.554526 0.822299 H\n0.484198 0.945474 0.322299 H\n0.036748 0.173394 0.351509 H\n0.036748 0.326606 0.851509 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H\n0.535240 0.923793 0.071345 H\n0.911858 0.439078 0.317991 C\n0.911858 0.060922 0.817991 C\n0.088142 0.560922 0.682009 C\n0.088142 0.939078 0.182009 C\n0.645147 0.343656 0.288325 C\n0.645147 0.156344 0.788325 C\n0.354853 0.656344 0.711675 C\n0.354853 0.843656 0.211675 C\n0.918902 0.154960 0.415672 C\n0.918902 0.345040 0.915672 C\n0.081098 0.845040 0.584328 C\n0.081098 0.654960 0.084328 C\n0.954462 0.142711 0.355179 C\n0.954462 0.357289 0.855179 C\n0.045538 0.857289 0.644821 C\n0.045538 0.642711 0.144821 C\n0.866658 0.074171 0.303135 C\n0.866658 0.425829 0.803135 C\n0.133342 0.925829 0.696865 C\n0.133342 0.574171 0.196865 C\n0.772218 0.056225 0.328094 C\n0.772218 0.443775 0.828094 C\n0.227782 0.943775 0.671906 C\n0.227782 0.556225 0.171906 C\n0.805118 0.099485 0.398848 C\n0.805118 0.400515 0.898848 C\n0.194882 0.900515 0.601152 C\n0.194882 0.599485 0.101152 C\n0.749977 0.090550 0.449755 C\n0.749977 0.409450 0.949755 C\n0.250023 0.909450 0.550245 C\n0.250023 0.590550 0.050245 C\n0.807349 0.137123 0.514491 C\n0.807349 0.362877 0.014491 C\n0.192651 0.862877 0.485509 C\n0.192651 0.637123 0.985509 C\n0.918962 0.193179 0.530854 C\n0.918962 0.306821 0.030854 C\n0.081038 0.806821 0.469146 C\n0.081038 0.693179 0.969146 C\n0.975446 0.202766 0.482653 C\n0.975446 0.297234 0.982653 C\n0.024554 0.797234 0.517347 C\n0.024554 0.702766 0.017347 C\n0.412431 0.334753 0.436087 C\n0.412431 0.165247 0.936087 C\n0.587569 0.665247 0.563913 C\n0.587569 0.834753 0.063913 C\n0.474975 0.262901 0.518780 Cl\n0.474975 0.237099 0.018780 Cl\n0.525025 0.737099 0.481220 Cl\n0.525025 0.762901 0.981220 Cl\n0.274392 0.402838 0.425199 Cl\n0.274392 0.097162 0.925199 Cl\n0.725608 0.597162 0.574801 Cl\n0.725608 0.902838 0.074801 Cl\n",
"nsites": 184,
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"formula_full": "Co4 B40 H84 C48 Cl8",
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{
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"structure_string": "Hf4 Ni2\n1.0\n-3.204499 3.204499 2.615755\n3.204499 -3.204499 2.615755\n3.204499 3.204499 -2.615755\nHf Ni\n4 2\ndirect\n0.164230 0.335770 0.500000 Hf\n0.335770 0.835770 0.171539 Hf\n0.835770 0.664230 0.500000 Hf\n0.664230 0.164230 0.828461 Hf\n0.250000 0.250000 0.000000 Ni\n0.750000 0.750000 0.000000 Ni\n",
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{
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{
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