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{
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{
"id": "mp-1370",
"created_at": "2022-09-04T14:47:27.202647Z",
"structure_string": "Cs32 Si32\n1.0\n13.718786 0.000000 0.000000\n0.000000 13.718786 0.000000\n0.000000 0.000000 13.718786\nCs Si\n32 32\ndirect\n0.067672 0.338483 0.139876 Cs\n0.838483 0.432328 0.360124 Cs\n0.567672 0.639876 0.838483 Cs\n0.432328 0.639876 0.161517 Cs\n0.639876 0.838483 0.567672 Cs\n0.360124 0.161517 0.567672 Cs\n0.661517 0.860124 0.067672 Cs\n0.661517 0.139876 0.932328 Cs\n0.338483 0.860124 0.932328 Cs\n0.139876 0.932328 0.661517 Cs\n0.932328 0.338483 0.860124 Cs\n0.932328 0.661517 0.139876 Cs\n0.860124 0.067672 0.661517 Cs\n0.067672 0.661517 0.860124 Cs\n0.860124 0.932328 0.338483 Cs\n0.139876 0.067672 0.338483 Cs\n0.838483 0.567672 0.639876 Cs\n0.360124 0.838483 0.432328 Cs\n0.639876 0.161517 0.432328 Cs\n0.567672 0.360124 0.161517 Cs\n0.432328 0.360124 0.838483 Cs\n0.161517 0.432328 0.639876 Cs\n0.161517 0.567672 0.360124 Cs\n0.338483 0.139876 0.067672 Cs\n0.834948 0.834948 0.834948 Cs\n0.665052 0.334948 0.665052 Cs\n0.334948 0.665052 0.665052 Cs\n0.665052 0.665052 0.334948 Cs\n0.834948 0.165052 0.165052 Cs\n0.165052 0.165052 0.834948 Cs\n0.165052 0.834948 0.165052 Cs\n0.334948 0.334948 0.334948 Cs\n0.558635 0.932339 0.811908 Si\n0.558635 0.067661 0.188092 Si\n0.932339 0.811908 0.558635 Si\n0.067661 0.811908 0.441365 Si\n0.811908 0.558635 0.932339 Si\n0.188092 0.441365 0.932339 Si\n0.941365 0.688092 0.432339 Si\n0.941365 0.311908 0.567661 Si\n0.058635 0.688092 0.567661 Si\n0.311908 0.567661 0.941365 Si\n0.567661 0.058635 0.688092 Si\n0.567661 0.941365 0.311908 Si\n0.688092 0.432339 0.941365 Si\n0.432339 0.941365 0.688092 Si\n0.688092 0.567661 0.058635 Si\n0.062897 0.062897 0.062897 Si\n0.432339 0.058635 0.311908 Si\n0.188092 0.558635 0.067661 Si\n0.811908 0.441365 0.067661 Si\n0.932339 0.188092 0.441365 Si\n0.067661 0.188092 0.558635 Si\n0.441365 0.067661 0.811908 Si\n0.441365 0.932339 0.188092 Si\n0.058635 0.311908 0.432339 Si\n0.562897 0.562897 0.562897 Si\n0.937103 0.062897 0.937103 Si\n0.062897 0.937103 0.937103 Si\n0.937103 0.937103 0.062897 Si\n0.562897 0.437103 0.437103 Si\n0.437103 0.437103 0.562897 Si\n0.437103 0.562897 0.437103 Si\n0.311908 0.432339 0.058635 Si\n",
"nsites": 64,
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"elements": [
"Cs",
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],
"chemical_system": "Cs-Si",
"density": 3.313244603919191,
"density_atomic": 0.024787511532201937,
"volume": 2581.945344406854,
"volume_molar": 24.295059841632426,
"formula_full": "Cs32 Si32",
"formula_reduced": "CsSi",
"formula_anonymous": "AB",
"energy": -203.83580094,
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"energy_uncorrected": -206.10780094,
"band_gap": 1.5634,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.201000Z",
"spacegroup": 218
},
{
"id": "mp-1030926",
"created_at": "2022-09-04T14:47:27.204038Z",
"structure_string": "Mg6 Si1 Bi1 O8\n1.0\n9.072477 -0.000000 0.000000\n0.000000 4.530294 0.000000\n0.000000 0.000000 4.530294\nMg Si Bi O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.241193 0.000000 0.500000 Mg\n0.758807 -0.000000 0.500000 Mg\n0.241193 0.500000 0.000000 Mg\n0.758807 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.000000 Bi\n0.187064 -0.000000 -0.000000 O\n0.812936 0.000000 0.000000 O\n0.243781 0.500000 0.500000 O\n0.756219 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",
"nsites": 16,
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"elements": [
"Mg",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Si",
"density": 4.556158086185614,
"density_atomic": 0.08592931160258273,
"volume": 186.19955986612484,
"volume_molar": 7.0082497435240665,
"formula_full": "Mg6 Si1 Bi1 O8",
"formula_reduced": "Mg6SiBiO8",
"formula_anonymous": "ABC6D8",
"energy": -94.73652407,
"energy_per_atom": -5.921032754375,
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"energy_uncorrected": -89.24052407,
"band_gap": 0.8057999999999996,
"is_gap_direct": true,
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"total_magnetization": 2.9e-06,
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"updated_at": "2021-11-28T01:38:08.079000Z",
"spacegroup": 123
},
{
"id": "mp-1187461",
"created_at": "2022-09-04T14:47:27.220306Z",
"structure_string": "Ti4 V2 Os2\n1.0\n-0.000188 3.115181 3.116014\n3.117965 -3.116155 0.000787\n6.239168 3.120181 -3.121389\nTi V Os\n4 2 2\ndirect\n0.999943 0.999931 0.000155 Ti\n0.499944 0.999932 0.500154 Ti\n0.250058 0.500069 0.249847 Ti\n0.750059 0.500069 0.749846 Ti\n0.374998 0.749999 0.875000 V\n0.874999 0.749999 0.374999 V\n0.624997 0.249994 0.125010 Os\n0.125004 0.250007 0.624990 Os\n",
"nsites": 8,
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"elements": [
"Ti",
"V",
"Os"
],
"chemical_system": "Os-Ti-V",
"density": 9.22960542933726,
"density_atomic": 0.06599118515303212,
"volume": 121.2283122578898,
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"formula_full": "Ti4 V2 Os2",
"formula_reduced": "Ti2VOs",
"formula_anonymous": "ABC2",
"energy": -75.17791505,
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"updated_at": "2021-11-28T01:38:09.643000Z",
"spacegroup": 225
},
{
"id": "mp-759232",
"created_at": "2022-09-04T14:47:27.223214Z",
"structure_string": "Li2 Mn2 V2 P8 O28\n1.0\n4.857112 0.020811 0.028600\n0.164039 8.147381 0.008525\n0.394681 -0.356980 13.368257\nLi Mn V P O\n2 2 2 8 28\ndirect\n0.824293 0.866887 0.337408 Li\n0.324151 0.866911 0.837494 Li\n0.151236 0.006507 0.633431 Mn\n0.651402 0.006456 0.133368 Mn\n0.344407 0.494603 0.860076 V\n0.844532 0.494512 0.359985 V\n0.143573 0.177677 0.259199 P\n0.643390 0.177727 0.759284 P\n0.178553 0.780318 0.047122 P\n0.678350 0.780192 0.547168 P\n0.328915 0.285303 0.455379 P\n0.829029 0.285471 0.955441 P\n0.357856 0.680097 0.243236 P\n0.857748 0.680020 0.743287 P\n0.623197 0.335372 0.421839 O\n0.123442 0.335555 0.921991 O\n0.696379 0.685648 0.446064 O\n0.196136 0.685691 0.946046 O\n0.935409 0.042080 0.242628 O\n0.435227 0.042079 0.742728 O\n0.007940 0.350389 0.257951 O\n0.507829 0.350463 0.758090 O\n0.078468 0.674181 0.302836 O\n0.578332 0.674198 0.802883 O\n0.134057 0.437472 0.449747 O\n0.634224 0.437629 0.949815 O\n0.236289 0.149687 0.372620 O\n0.736717 0.149803 0.872641 O\n0.288085 0.651126 0.126966 O\n0.787991 0.651015 0.627010 O\n0.364114 0.929228 0.041860 O\n0.863840 0.929102 0.541927 O\n0.399143 0.172225 0.190116 O\n0.898917 0.172328 0.690192 O\n0.491066 0.845837 0.254617 O\n0.990983 0.845745 0.754687 O\n0.550923 0.536459 0.267146 O\n0.050677 0.536396 0.767234 O\n0.827334 0.198001 0.052011 O\n0.327247 0.197881 0.551979 O\n0.878544 0.826555 0.075352 O\n0.378397 0.826553 0.575467 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.892912615683189,
"density_atomic": 0.07941097343903063,
"volume": 528.8941588437566,
"volume_molar": 7.583512075473574,
"formula_full": "Li2 Mn2 V2 P8 O28",
"formula_reduced": "LiMnV(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -331.1544383,
"energy_per_atom": -7.884629483333333,
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"updated_at": "2021-11-28T01:38:14.418000Z",
"spacegroup": 1
},
{
"id": "mp-1223288",
"created_at": "2022-09-04T14:47:27.245657Z",
"structure_string": "La8 Ga6 Fe2 O24\n1.0\n-5.606895 0.000409 -0.000119\n0.000027 -3.235660 -8.984926\n0.000708 -9.709679 0.000987\nLa Ga Fe O\n8 6 2 24\ndirect\n0.499514 0.125078 0.124921 La\n0.999525 0.625066 0.124928 La\n0.000485 0.374928 0.875082 La\n0.500484 0.874906 0.875081 La\n0.500338 0.624493 0.625222 La\n0.000335 0.124491 0.625228 La\n0.999664 0.875518 0.374770 La\n0.499678 0.375518 0.374769 La\n0.500000 0.500000 0.000000 Ga\n0.999997 0.000000 0.000000 Ga\n0.500462 0.750270 0.249058 Ga\n0.000462 0.250270 0.249058 Ga\n0.999536 0.749731 0.750941 Ga\n0.499536 0.249730 0.750942 Ga\n0.500000 0.000003 0.499998 Fe\n0.000004 0.500000 0.500001 Fe\n0.429673 0.624934 0.124734 O\n0.929667 0.124938 0.124735 O\n0.070334 0.875063 0.875265 O\n0.570334 0.375065 0.875267 O\n0.930084 0.625646 0.626169 O\n0.430081 0.125645 0.626168 O\n0.569911 0.874352 0.373834 O\n0.069921 0.374352 0.373833 O\n0.786994 0.125769 0.408777 O\n0.287002 0.625763 0.408778 O\n0.712995 0.374238 0.591218 O\n0.213000 0.874235 0.591218 O\n0.784518 0.624867 0.910489 O\n0.284515 0.124869 0.910492 O\n0.715478 0.875132 0.089512 O\n0.215486 0.375133 0.089515 O\n0.783180 0.625481 0.339138 O\n0.283174 0.125483 0.339140 O\n0.716819 0.874515 0.660857 O\n0.216815 0.374517 0.660864 O\n0.284977 0.624846 0.840041 O\n0.784976 0.124847 0.840040 O\n0.215018 0.875151 0.159963 O\n0.715029 0.375156 0.159956 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Ga-La-O",
"density": 6.874982880809177,
"density_atomic": 0.0817715623956668,
"volume": 489.1676131422391,
"volume_molar": 7.364590553939474,
"formula_full": "La8 Ga6 Fe2 O24",
"formula_reduced": "La4Ga3FeO12",
"formula_anonymous": "AB3C4D12",
"energy": -314.49003025,
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"spacegroup": 2
},
{
"id": "mp-1026876",
"created_at": "2022-09-04T14:47:27.253583Z",
"structure_string": "Mg14 Cd1 Cu1\n1.0\n6.314244 -0.010256 0.000000\n-3.166004 5.483679 0.000000\n0.000000 0.000000 10.062351\nMg Cd Cu\n14 1 1\ndirect\n0.167827 0.333913 0.625000 Mg\n0.169741 0.834870 0.625000 Mg\n0.673289 0.337580 0.125000 Mg\n0.665655 0.331347 0.625000 Mg\n0.673289 0.835708 0.125000 Mg\n0.665655 0.834306 0.625000 Mg\n0.327872 0.169559 0.362142 Mg\n0.327872 0.169559 0.887858 Mg\n0.327872 0.658314 0.362142 Mg\n0.327872 0.658314 0.887858 Mg\n0.840388 0.170194 0.367884 Mg\n0.840388 0.170194 0.882116 Mg\n0.833137 0.666569 0.375350 Mg\n0.833137 0.666569 0.874650 Mg\n0.160933 0.830466 0.125000 Cd\n0.165075 0.332537 0.125000 Cu\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.4626598220504285,
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"volume": 348.0850635797495,
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"formula_full": "Mg14 Cd1 Cu1",
"formula_reduced": "Mg14CdCu",
"formula_anonymous": "ABC14",
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"spacegroup": 38
},
{
"id": "mp-621612",
"created_at": "2022-09-04T14:47:27.297223Z",
"structure_string": "Ag2 Pb4 Br10\n1.0\n3.592335 8.433409 0.000000\n-3.592335 8.433409 0.000000\n0.000000 0.830048 8.049323\nAg Pb Br\n2 4 10\ndirect\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.336178 0.871166 0.936258 Pb\n0.663822 0.128834 0.063742 Pb\n0.871166 0.336178 0.436258 Pb\n0.128834 0.663822 0.563742 Pb\n0.305694 0.135805 0.180251 Br\n0.074036 0.925964 0.250000 Br\n0.694306 0.864195 0.819749 Br\n0.528604 0.295958 0.420575 Br\n0.295958 0.528604 0.920575 Br\n0.471396 0.704042 0.579425 Br\n0.704042 0.471396 0.079425 Br\n0.864195 0.694306 0.319749 Br\n0.135805 0.305694 0.680251 Br\n0.925964 0.074036 0.750000 Br\n",
"nsites": 16,
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"elements": [
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"Br"
],
"chemical_system": "Ag-Br-Pb",
"density": 6.2768376263155226,
"density_atomic": 0.03280580048770356,
"volume": 487.71862786878813,
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"formula_full": "Ag2 Pb4 Br10",
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"formula_anonymous": "AB2C5",
"energy": -54.49143912,
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"updated_at": "2021-11-28T01:38:11.659000Z",
"spacegroup": 15
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{
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