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{
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{
"id": "mp-1214076",
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"structure_string": "Ca2 Al4 Si8 H4 O24\n1.0\n6.684694 7.494935 0.000000\n-6.684694 7.494935 0.000000\n0.000000 2.785155 7.057096\nCa Al Si H O\n2 4 8 4 24\ndirect\n0.353645 0.135951 0.755933 Ca\n0.864049 0.646355 0.244067 Ca\n0.173962 0.570886 0.239063 Al\n0.429114 0.826038 0.760937 Al\n0.787365 0.958136 0.230465 Al\n0.041864 0.212635 0.769535 Al\n0.230859 0.248655 0.344016 Si\n0.751345 0.769141 0.655984 Si\n0.466777 0.016984 0.337417 Si\n0.983016 0.533223 0.662583 Si\n0.308082 0.856982 0.174228 Si\n0.143018 0.691918 0.825772 Si\n0.074514 0.090345 0.177001 Si\n0.909655 0.925486 0.822999 Si\n0.619358 0.623704 0.148509 H\n0.376296 0.380642 0.851491 H\n0.629914 0.143970 0.745711 H\n0.856030 0.370086 0.254289 H\n0.416225 0.886444 0.284999 O\n0.113556 0.583775 0.715001 O\n0.912143 0.068283 0.217575 O\n0.931717 0.087857 0.782425 O\n0.081070 0.626553 0.056797 O\n0.373447 0.918930 0.943203 O\n0.161002 0.943431 0.234610 O\n0.056569 0.838998 0.765390 O\n0.779908 0.803305 0.423044 O\n0.196695 0.220092 0.576956 O\n0.627398 0.043629 0.233017 O\n0.956371 0.372602 0.766983 O\n0.839312 0.861559 0.052409 O\n0.138441 0.160688 0.947591 O\n0.286385 0.693787 0.224677 O\n0.306213 0.713615 0.775323 O\n0.438650 0.982164 0.570422 O\n0.017836 0.561350 0.429578 O\n0.256909 0.409629 0.242947 O\n0.590371 0.743092 0.757053 O\n0.804576 0.900521 0.704582 O\n0.099479 0.195424 0.295418 O\n0.373094 0.158227 0.269475 O\n0.841773 0.626906 0.730525 O\n",
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"formula_full": "Ca2 Al4 Si8 H4 O24",
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"spacegroup": 5
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{
"id": "mp-975802",
"created_at": "2022-09-04T14:39:49.301833Z",
"structure_string": "Pr1 Sb3\n1.0\n4.847980 0.000000 0.000000\n0.000000 4.847980 0.000000\n0.000000 0.000000 4.847980\nPr Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"elements": [
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"volume": 113.94163801157757,
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"formula_full": "Pr1 Sb3",
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"updated_at": "2021-11-28T01:34:44.062000Z",
"spacegroup": 221
},
{
"id": "mp-1105404",
"created_at": "2022-09-04T14:39:49.319856Z",
"structure_string": "Mn7 Cd1 O12\n1.0\n0.000095 0.000025 -6.463515\n-0.000018 -6.160078 2.154529\n-5.334801 3.080038 2.154572\nMn Cd O\n7 1 12\ndirect\n0.499989 0.000008 0.500019 Mn\n0.000006 0.499989 0.499991 Mn\n0.500007 0.500000 0.000013 Mn\n0.999997 0.000015 0.499996 Mn\n0.499989 0.499993 0.499992 Mn\n0.999981 0.499984 0.999993 Mn\n0.500000 0.999999 0.999996 Mn\n0.000002 0.000001 0.000000 Cd\n0.131936 0.824009 0.327096 O\n0.804881 0.672952 0.496913 O\n0.307930 0.503093 0.175986 O\n0.868068 0.175993 0.672904 O\n0.195123 0.327050 0.503088 O\n0.692075 0.496909 0.824014 O\n0.525279 0.837722 0.702706 O\n0.822589 0.297304 0.135020 O\n0.687603 0.865004 0.162329 O\n0.474726 0.162280 0.297294 O\n0.177416 0.702698 0.864980 O\n0.312401 0.134998 0.837671 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Mn7 Cd1 O12",
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"spacegroup": 148
},
{
"id": "mp-864839",
"created_at": "2022-09-04T14:40:17.528163Z",
"structure_string": "Zn2 Pd1 Rh1\n1.0\n0.000000 3.041948 3.041948\n3.041948 0.000000 3.041948\n3.041948 3.041948 0.000000\nZn Pd Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"formula_full": "Zn2 Pd1 Rh1",
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"spacegroup": 225
},
{
"id": "mp-764891",
"created_at": "2022-09-04T14:39:49.261519Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.229703 0.000000 0.000000\n-0.010083 -9.123211 0.000000\n2.492380 4.395117 10.204152\nLi Fe B O\n5 8 8 24\ndirect\n0.294703 0.274224 0.917096 Li\n0.480164 0.505597 0.658944 Li\n0.532773 0.535915 0.410864 Li\n0.985579 0.005465 0.664874 Li\n0.767768 0.755629 0.165190 Li\n0.035042 0.342281 0.376355 Fe\n0.262474 0.927396 0.881690 Fe\n0.462598 0.155814 0.622349 Fe\n0.245296 0.559522 0.135921 Fe\n0.776651 0.438100 0.879213 Fe\n0.512376 0.859491 0.381553 Fe\n0.972152 0.652883 0.632386 Fe\n0.739366 0.073445 0.127296 Fe\n0.009047 0.681092 0.377591 B\n0.262270 0.593568 0.871366 B\n0.470141 0.813362 0.621777 B\n0.238912 0.898732 0.133245 B\n0.533503 0.189478 0.373680 B\n0.772985 0.114108 0.883142 B\n0.980319 0.317821 0.633712 B\n0.730835 0.395003 0.122963 B\n0.019798 0.096755 0.860033 O\n0.118838 0.702217 0.837301 O\n0.150296 0.492076 0.917533 O\n0.093968 0.183953 0.635292 O\n0.090974 0.422538 0.592603 O\n0.240318 0.846056 0.664284 O\n0.263950 0.675565 0.352966 O\n0.518540 0.577616 0.859504 O\n0.621925 0.228228 0.848581 O\n0.448100 0.079179 0.418718 O\n0.417516 0.327161 0.391599 O\n0.654241 0.024224 0.933007 O\n0.369987 0.988563 0.087911 O\n0.584657 0.674302 0.611360 O\n0.587659 0.922715 0.582924 O\n0.385738 0.793767 0.180293 O\n0.466233 0.384052 0.111771 O\n0.744259 0.351925 0.677412 O\n0.750413 0.157319 0.318746 O\n0.916354 0.572171 0.417260 O\n0.852724 0.794845 0.355405 O\n0.840976 0.510181 0.086522 O\n0.888332 0.291859 0.162229 O\n0.976284 0.907148 0.131503 O\n",
"nsites": 45,
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"elements": [
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],
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"density": 3.2468062310504324,
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"volume": 486.85727506230023,
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"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
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"spacegroup": 1
},
{
"id": "mp-862934",
"created_at": "2022-09-04T14:39:49.264582Z",
"structure_string": "Li2 Pm1 Tl1\n1.0\n0.000000 3.492583 3.492583\n3.492583 0.000000 3.492583\n3.492583 3.492583 0.000000\nLi Pm Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Tl\n",
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"elements": [
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],
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"density": 7.079503641323022,
"density_atomic": 0.04694504809979165,
"volume": 85.20600493362265,
"volume_molar": 12.828063882688252,
"formula_full": "Li2 Pm1 Tl1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:41.242000Z",
"spacegroup": 225
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{
"id": "mp-1304644",
"created_at": "2022-09-04T14:39:49.267294Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.801695 0.093682 0.697616\n0.856664 19.935667 -0.673142\n0.184838 -0.031485 5.076707\nLi Mn Co O\n10 4 2 16\ndirect\n0.114993 0.377496 0.377101 Li\n0.635061 0.872486 0.872857 Li\n0.692072 0.059687 0.572028 Li\n0.181320 0.564041 0.068963 Li\n0.057910 0.190402 0.678231 Li\n0.568639 0.685905 0.180889 Li\n0.420492 0.322174 0.811416 Li\n0.937318 0.818444 0.309220 Li\n0.812627 0.431561 0.940769 Li\n0.329568 0.927825 0.438773 Li\n0.008241 0.993600 0.011679 Mn\n0.741556 0.256529 0.238909 Mn\n0.490925 0.498470 0.509236 Mn\n0.259325 0.751394 0.740108 Mn\n0.875020 0.624921 0.624833 Co\n0.374979 0.125074 0.125122 Co\n0.372147 0.028960 0.258979 O\n0.853838 0.535031 0.754862 O\n0.377719 0.221184 0.991410 O\n0.896288 0.714821 0.494680 O\n0.706623 0.159078 0.380522 O\n0.241199 0.655381 0.869896 O\n0.043342 0.091060 0.869791 O\n0.508820 0.594486 0.379726 O\n0.107871 0.278567 0.489179 O\n0.627446 0.773819 0.990116 O\n0.122702 0.476043 0.259369 O\n0.641983 0.971535 0.761285 O\n0.456121 0.417092 0.658772 O\n0.975630 0.911924 0.156411 O\n0.774323 0.338147 0.093882 O\n0.293902 0.832863 0.590984 O\n",
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"volume": 280.48475884908237,
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"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.52664656,
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{
"id": "mp-1099294",
"created_at": "2022-09-04T14:39:49.269695Z",
"structure_string": "Mg6 Ni1 B1\n1.0\n4.093296 -5.396285 0.000000\n4.093296 5.396285 0.000000\n0.000000 0.000000 3.546115\nMg Ni B\n6 1 1\ndirect\n0.929575 0.692688 0.500000 Mg\n0.307312 0.070425 0.500000 Mg\n0.846397 0.153603 0.500000 Mg\n0.595912 0.827898 0.000000 Mg\n0.172102 0.404088 0.000000 Mg\n0.619012 0.380988 0.000000 Mg\n0.299263 0.700737 0.500000 Ni\n0.230427 0.769573 0.000000 B\n",
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],
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"volume": 156.65737345972832,
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"formula_full": "Mg6 Ni1 B1",
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{
"id": "mp-1235467",
"created_at": "2022-09-04T14:39:49.274018Z",
"structure_string": "Sr2 Li1 V2 Si4 O14\n1.0\n5.141571 0.000000 -1.938559\n0.000000 7.217401 0.000000\n-0.148905 0.000000 7.901637\nSr Li V Si O\n2 1 2 4 14\ndirect\n0.188891 0.750000 0.379781 Sr\n0.794699 0.250000 0.607413 Sr\n0.667079 0.750000 0.983962 Li\n0.905498 0.750000 0.773539 V\n0.100110 0.250000 0.216848 V\n0.386074 0.474142 0.776782 Si\n0.600465 0.521239 0.218882 Si\n0.600465 0.978761 0.218882 Si\n0.386074 0.025858 0.776782 Si\n0.639793 0.750000 0.270679 O\n0.368466 0.250000 0.732571 O\n0.491511 0.515120 0.996882 O\n0.491511 0.984880 0.996882 O\n0.597060 0.559034 0.700582 O\n0.894764 0.435875 0.300803 O\n0.399118 0.062457 0.305526 O\n0.091908 0.947652 0.681043 O\n0.989550 0.250000 0.992962 O\n0.011614 0.750000 0.022908 O\n0.894764 0.064125 0.300803 O\n0.597060 0.940966 0.700582 O\n0.091908 0.552348 0.681043 O\n0.399118 0.437543 0.305526 O\n",
"nsites": 23,
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"formula_full": "Sr2 Li1 V2 Si4 O14",
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{
"id": "mp-771161",
"created_at": "2022-09-04T14:39:49.280943Z",
"structure_string": "Ba12 Br8 O8\n1.0\n6.375383 0.000000 0.000000\n0.000000 11.029449 0.000000\n0.000000 0.000000 13.244943\nBa Br O\n12 8 8\ndirect\n0.250000 0.709945 0.050619 Ba\n0.250000 0.060568 0.076145 Ba\n0.750000 0.864222 0.208912 Ba\n0.250000 0.364222 0.291088 Ba\n0.750000 0.560568 0.423855 Ba\n0.750000 0.209945 0.449381 Ba\n0.250000 0.790055 0.550619 Ba\n0.250000 0.439432 0.576145 Ba\n0.750000 0.635778 0.708912 Ba\n0.250000 0.135778 0.791088 Ba\n0.750000 0.939432 0.923855 Ba\n0.750000 0.290055 0.949381 Ba\n0.750000 0.558231 0.131502 Br\n0.750000 0.185431 0.192349 Br\n0.250000 0.685431 0.307651 Br\n0.250000 0.058231 0.368498 Br\n0.750000 0.941769 0.631502 Br\n0.750000 0.314569 0.692349 Br\n0.250000 0.814569 0.807651 Br\n0.250000 0.441769 0.868498 Br\n0.000375 0.876987 0.073514 O\n0.499625 0.876987 0.073514 O\n0.999625 0.376987 0.426486 O\n0.500375 0.376987 0.426486 O\n0.000375 0.623013 0.573514 O\n0.499625 0.623013 0.573514 O\n0.500375 0.123013 0.926486 O\n0.999625 0.123013 0.926486 O\n",
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"elements": [
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],
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"density": 4.306091280521609,
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},
{
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"structure_string": "Cs4 V2 Ag2 S8\n1.0\n0.000000 7.199984 12.421766\n2.937964 0.000000 12.421766\n2.937964 7.199984 0.000000\nCs V Ag S\n4 2 2 8\ndirect\n0.678096 0.678096 0.321904 Cs\n0.321904 0.321904 0.678096 Cs\n0.928096 0.928096 0.571904 Cs\n0.571904 0.571904 0.928096 Cs\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 Ag\n0.404755 0.991631 0.913958 S\n0.689657 0.913958 0.991631 S\n0.913958 0.689657 0.404755 S\n0.991631 0.404755 0.689657 S\n0.258369 0.845245 0.560343 S\n0.560343 0.336042 0.258369 S\n0.336042 0.560343 0.845245 S\n0.845245 0.258369 0.336042 S\n",
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"chemical_system": "Ag-Cs-S-V",
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{
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}
]
}