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{
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{
"id": "mp-1211338",
"created_at": "2022-09-04T14:44:19.616397Z",
"structure_string": "K2 Tm2 C4 O12\n1.0\n4.727849 4.247038 0.000000\n-4.727849 4.247038 0.000000\n0.000000 2.491395 6.498376\nK Tm C O\n2 2 4 12\ndirect\n0.620271 0.379729 0.750000 K\n0.379729 0.620271 0.250000 K\n0.095932 0.904068 0.750000 Tm\n0.904068 0.095932 0.250000 Tm\n0.645855 0.890815 0.754761 C\n0.354145 0.109185 0.245239 C\n0.109185 0.354145 0.745239 C\n0.890815 0.645855 0.254761 C\n0.441062 0.895326 0.777917 O\n0.558938 0.104674 0.222083 O\n0.104674 0.558938 0.722083 O\n0.895326 0.441062 0.277917 O\n0.718180 0.751965 0.881980 O\n0.281820 0.248035 0.118020 O\n0.248035 0.281820 0.618020 O\n0.751965 0.718180 0.381980 O\n0.798725 0.033189 0.603219 O\n0.201275 0.966811 0.396781 O\n0.966811 0.201275 0.896781 O\n0.033189 0.798725 0.103219 O\n",
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{
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"structure_string": "Mg2 Ga1 Hg1\n1.0\n-5.400412 5.714635 7.875972\n5.400412 -5.714635 7.875972\n5.400412 5.714635 -7.875972\nMg Ga Hg\n2 1 1\ndirect\n0.000000 0.241674 0.241674 Mg\n0.000000 0.758326 0.758326 Mg\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Hg\n",
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"updated_at": "2021-11-28T01:36:30.899000Z",
"spacegroup": 71
},
{
"id": "mp-1196254",
"created_at": "2022-09-04T14:44:17.988166Z",
"structure_string": "K4 Ga2 B10 H16 O28\n1.0\n4.847705 5.110414 0.000000\n-4.847705 5.110414 0.000000\n0.000000 0.000000 14.055484\nK Ga B H O\n4 2 10 16 28\ndirect\n0.081350 0.385912 0.133115 K\n0.614088 0.918650 0.866885 K\n0.918650 0.614088 0.633115 K\n0.385912 0.081350 0.366885 K\n0.136261 0.863739 0.000000 Ga\n0.863739 0.136261 0.500000 Ga\n0.763996 0.791009 0.080394 B\n0.208991 0.236004 0.919606 B\n0.236004 0.208991 0.580394 B\n0.791009 0.763996 0.419606 B\n0.699310 0.699310 0.250000 B\n0.300690 0.300690 0.750000 B\n0.770848 0.433355 0.367760 B\n0.566645 0.229152 0.632240 B\n0.229152 0.566645 0.867760 B\n0.433355 0.770848 0.132240 B\n0.151164 0.587483 0.329476 H\n0.412517 0.848836 0.670524 H\n0.848836 0.412517 0.829476 H\n0.587483 0.151164 0.170524 H\n0.356659 0.582591 0.290178 H\n0.417409 0.643341 0.709822 H\n0.643341 0.417409 0.790178 H\n0.582591 0.356659 0.209822 H\n0.943383 0.063477 0.286872 H\n0.936523 0.056617 0.713128 H\n0.056617 0.936523 0.786872 H\n0.063477 0.943383 0.213128 H\n0.701596 0.385268 0.953562 H\n0.614732 0.298404 0.046438 H\n0.298404 0.614732 0.453562 H\n0.385268 0.701596 0.546438 H\n0.879677 0.825187 0.006202 O\n0.174813 0.120323 0.993798 O\n0.120323 0.174813 0.506202 O\n0.825187 0.879677 0.493798 O\n0.566415 0.811952 0.062282 O\n0.188048 0.433585 0.937718 O\n0.433585 0.188048 0.562282 O\n0.811952 0.566415 0.437718 O\n0.825981 0.736902 0.169654 O\n0.263098 0.174019 0.830346 O\n0.174019 0.263098 0.669654 O\n0.736902 0.825981 0.330346 O\n0.727984 0.495087 0.276710 O\n0.504913 0.272016 0.723290 O\n0.272016 0.504913 0.776710 O\n0.495087 0.727984 0.223290 O\n0.772719 0.244440 0.387256 O\n0.755560 0.227281 0.612744 O\n0.227281 0.755560 0.887256 O\n0.244440 0.772719 0.112744 O\n0.267781 0.507750 0.329051 O\n0.492250 0.732219 0.670949 O\n0.732219 0.492250 0.829051 O\n0.507750 0.267781 0.170949 O\n0.061772 0.061772 0.250000 O\n0.938228 0.938228 0.750000 O\n0.718581 0.281419 0.000000 O\n0.281419 0.718581 0.500000 O\n",
"nsites": 60,
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"elements": [
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"H",
"O"
],
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"density": 2.069810058834533,
"density_atomic": 0.08615553463762553,
"volume": 696.4149227599015,
"volume_molar": 6.989847820374425,
"formula_full": "K4 Ga2 B10 H16 O28",
"formula_reduced": "K2GaB5(H4O7)2",
"formula_anonymous": "AB2C5D8E14",
"energy": -398.34768323,
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"spacegroup": 20
},
{
"id": "mp-1233243",
"created_at": "2022-09-04T14:44:14.683872Z",
"structure_string": "Rb4 Mg1 U4 Cr4 O24\n1.0\n6.981248 0.078927 -1.759103\n0.114980 8.646603 0.054728\n0.083523 0.074675 10.406171\nRb Mg U Cr O\n4 1 4 4 24\ndirect\n0.957526 0.680197 0.594913 Rb\n0.081484 0.335432 0.897054 Rb\n0.969791 0.745404 0.137392 Rb\n0.025967 0.235185 0.364971 Rb\n0.952644 0.999885 0.755256 Mg\n0.490684 0.476176 0.676834 U\n0.503066 0.977782 0.825052 U\n0.510141 0.519901 0.319707 U\n0.485863 0.023936 0.178231 U\n0.594303 0.142039 0.555568 Cr\n0.400755 0.651832 0.943101 Cr\n0.398407 0.854903 0.452228 Cr\n0.601608 0.355713 0.048304 Cr\n0.843779 0.114375 0.594090 O\n0.160088 0.653171 0.925084 O\n0.171355 0.863144 0.445088 O\n0.830124 0.359194 0.063116 O\n0.521714 0.202341 0.705907 O\n0.456298 0.717742 0.786254 O\n0.437433 0.795024 0.290846 O\n0.550969 0.290498 0.204752 O\n0.229176 0.451508 0.618969 O\n0.783260 0.957468 0.869838 O\n0.772270 0.548026 0.362934 O\n0.225522 0.061733 0.121913 O\n0.746083 0.989352 0.236876 O\n0.249449 0.491435 0.269246 O\n0.225208 0.005415 0.777505 O\n0.751941 0.494098 0.738878 O\n0.543458 0.559924 0.101951 O\n0.451483 0.060798 0.398163 O\n0.546202 0.353433 0.492100 O\n0.547747 0.927184 0.613126 O\n0.526654 0.156588 0.984935 O\n0.483496 0.655597 0.510116 O\n0.478912 0.859199 0.006533 O\n0.448841 0.434369 0.889416 O\n",
"nsites": 37,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Mg-O-Rb-U",
"density": 5.040690579920479,
"density_atomic": 0.05879626867194111,
"volume": 629.2916342437428,
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"formula_full": "Rb4 Mg1 U4 Cr4 O24",
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"formula_anonymous": "AB4C4D4E24",
"energy": -310.04638614,
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"spacegroup": 1
},
{
"id": "mp-7798",
"created_at": "2022-09-04T14:44:20.265703Z",
"structure_string": "Mg4 Ge4 N8\n1.0\n5.225887 0.000000 0.000000\n0.000000 5.551219 0.000000\n0.000000 0.000000 6.667698\nMg Ge N\n4 4 8\ndirect\n0.000163 0.584850 0.876651 Mg\n0.500163 0.915150 0.376651 Mg\n0.500163 0.415150 0.123349 Mg\n0.000163 0.084850 0.623349 Mg\n0.007451 0.073351 0.125736 Ge\n0.507451 0.926649 0.874264 Ge\n0.507451 0.426649 0.625736 Ge\n0.007451 0.573351 0.374264 Ge\n0.405372 0.600606 0.856411 N\n0.905372 0.399394 0.143589 N\n0.905372 0.899394 0.356411 N\n0.405372 0.100606 0.643589 N\n0.367014 0.560096 0.393130 N\n0.367014 0.060096 0.106870 N\n0.867014 0.939904 0.893130 N\n0.867014 0.439904 0.606870 N\n",
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"elements": [
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],
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"density": 4.290918322364503,
"density_atomic": 0.08271717351013463,
"volume": 193.4302070662467,
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"formula_full": "Mg4 Ge4 N8",
"formula_reduced": "MgGeN2",
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"spacegroup": 33
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{
"id": "mp-1176597",
"created_at": "2022-09-04T14:44:20.109083Z",
"structure_string": "Li4 V8 S12 O48\n1.0\n8.563392 0.000000 0.015953\n0.000000 8.893271 0.000000\n0.104873 0.000000 12.182671\nLi V S O\n4 8 12 48\ndirect\n0.190185 0.719385 0.819985 Li\n0.309815 0.219385 0.680015 Li\n0.690185 0.780615 0.319985 Li\n0.809815 0.280615 0.180015 Li\n0.245596 0.965792 0.383275 V\n0.246278 0.537379 0.610290 V\n0.254404 0.465792 0.116725 V\n0.253722 0.037379 0.889710 V\n0.746278 0.962621 0.110290 V\n0.745596 0.534208 0.883275 V\n0.753722 0.462621 0.389710 V\n0.754404 0.034208 0.616725 V\n0.038284 0.245451 0.507825 S\n0.103223 0.121767 0.152758 S\n0.108989 0.393062 0.855953 S\n0.391011 0.893062 0.644047 S\n0.396777 0.621767 0.347242 S\n0.461716 0.745451 0.992175 S\n0.538284 0.254549 0.007825 S\n0.603223 0.378233 0.652758 S\n0.608989 0.106938 0.355953 S\n0.891011 0.606938 0.144047 S\n0.896777 0.878233 0.847242 S\n0.961716 0.754549 0.492175 S\n0.037233 0.638390 0.557673 O\n0.061716 0.615094 0.122047 O\n0.064296 0.908931 0.820962 O\n0.069740 0.813989 0.404336 O\n0.089894 0.123786 0.433221 O\n0.122062 0.286720 0.172178 O\n0.138983 0.082081 0.039027 O\n0.143150 0.512054 0.773156 O\n0.176447 0.309333 0.565535 O\n0.166644 0.245831 0.814581 O\n0.194602 0.434044 0.956902 O\n0.205402 0.031768 0.226501 O\n0.294598 0.531768 0.273499 O\n0.305398 0.934044 0.543098 O\n0.333356 0.745831 0.685419 O\n0.323553 0.809333 0.934465 O\n0.361017 0.582081 0.460973 O\n0.356850 0.012054 0.726844 O\n0.377938 0.786720 0.327822 O\n0.410106 0.623786 0.066779 O\n0.430260 0.313989 0.095664 O\n0.438284 0.115094 0.377953 O\n0.435704 0.408931 0.679038 O\n0.462767 0.138390 0.942327 O\n0.537233 0.861610 0.057673 O\n0.564296 0.591069 0.320962 O\n0.561716 0.884906 0.622047 O\n0.569740 0.686011 0.904336 O\n0.589894 0.376214 0.933221 O\n0.622062 0.213280 0.672178 O\n0.643150 0.987946 0.273156 O\n0.638983 0.417919 0.539027 O\n0.676447 0.190667 0.065535 O\n0.666644 0.254169 0.314581 O\n0.694602 0.065956 0.456902 O\n0.705402 0.468232 0.726501 O\n0.794598 0.968232 0.773499 O\n0.805398 0.565956 0.043098 O\n0.833356 0.754169 0.185419 O\n0.823553 0.690667 0.434465 O\n0.856850 0.487946 0.226844 O\n0.861017 0.917919 0.960973 O\n0.877938 0.713280 0.827822 O\n0.910106 0.876214 0.566779 O\n0.930260 0.186011 0.595664 O\n0.935704 0.091069 0.179038 O\n0.938284 0.384906 0.877953 O\n0.962767 0.361610 0.442327 O\n",
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"volume": 927.7755060532597,
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"formula_full": "Li4 V8 S12 O48",
"formula_reduced": "LiV2(SO4)3",
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{
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"structure_string": "In2 Hg1 Te4\n1.0\n-3.206748 3.206748 6.358961\n3.206748 -3.206748 6.358961\n3.206748 3.206748 -6.358961\nIn Hg Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Hg\n0.092854 0.586991 0.954611 Te\n0.632380 0.138243 0.045389 Te\n0.413009 0.367620 0.505863 Te\n0.861757 0.907146 0.494137 Te\n",
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"formula_full": "In2 Hg1 Te4",
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{
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"structure_string": "Gd4 I4 O4\n1.0\n0.000000 5.768078 6.114410\n4.038174 0.000000 6.114410\n4.038174 5.768078 0.000000\nGd I O\n4 4 4\ndirect\n0.351533 0.648467 0.351533 Gd\n0.601533 0.898467 0.601533 Gd\n0.648467 0.351533 0.648467 Gd\n0.898467 0.601533 0.898467 Gd\n0.125000 0.125000 0.125000 I\n0.625000 0.125000 0.125000 I\n0.125000 0.125000 0.625000 I\n0.125000 0.625000 0.125000 I\n0.615549 0.615549 0.384451 O\n0.384451 0.384451 0.615549 O\n0.865549 0.865549 0.634451 O\n0.634451 0.634451 0.865549 O\n",
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{
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