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{
"id": "mp-1197507",
"created_at": "2022-09-04T14:46:38.296763Z",
"structure_string": "Sr8 Mo32 H32 O120\n1.0\n0.000000 7.634800 -0.000000\n0.000000 0.000000 15.856049\n19.800902 0.000000 0.000000\nSr Mo H O\n8 32 32 120\ndirect\n0.627869 0.617049 0.965411 Sr\n0.872131 0.117049 0.534589 Sr\n0.872131 0.382951 0.465411 Sr\n0.627869 0.882951 0.034589 Sr\n0.372131 0.382951 0.034589 Sr\n0.127869 0.882951 0.465411 Sr\n0.127869 0.617049 0.534589 Sr\n0.372131 0.117049 0.965411 Sr\n0.872153 0.475042 0.114023 Mo\n0.627847 0.975042 0.385977 Mo\n0.627847 0.524958 0.614023 Mo\n0.872153 0.024958 0.885977 Mo\n0.127847 0.524958 0.885977 Mo\n0.372153 0.024958 0.614023 Mo\n0.372153 0.475042 0.385977 Mo\n0.127847 0.975042 0.114023 Mo\n0.969490 0.680918 0.104383 Mo\n0.530510 0.180918 0.395617 Mo\n0.530510 0.319082 0.604383 Mo\n0.969490 0.819082 0.895617 Mo\n0.030510 0.319082 0.895617 Mo\n0.469490 0.819082 0.604383 Mo\n0.469490 0.680918 0.395617 Mo\n0.030510 0.180918 0.104383 Mo\n0.149253 0.611518 0.246263 Mo\n0.350747 0.111518 0.253737 Mo\n0.350747 0.388482 0.746263 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O\n0.829120 0.208623 0.305815 O\n0.375510 0.813713 0.224308 O\n0.124490 0.313713 0.275692 O\n0.124490 0.186287 0.724308 O\n0.375510 0.686287 0.775692 O\n0.624490 0.186287 0.775692 O\n0.875510 0.686287 0.724308 O\n0.875510 0.813713 0.275692 O\n0.624490 0.313713 0.224308 O\n0.176782 0.880627 0.328939 O\n0.323218 0.380627 0.171061 O\n0.323218 0.119373 0.828939 O\n0.176782 0.619373 0.671061 O\n0.823218 0.119373 0.671061 O\n0.676782 0.619373 0.828939 O\n0.676782 0.880627 0.171061 O\n0.823218 0.380627 0.328939 O\n0.493499 0.738437 0.072361 O\n0.006501 0.238437 0.427639 O\n0.006501 0.261563 0.572361 O\n0.493499 0.761563 0.927639 O\n0.506501 0.261563 0.927639 O\n0.993499 0.761563 0.572361 O\n0.993499 0.738437 0.427639 O\n0.506501 0.238437 0.072361 O\n0.908899 0.541982 0.431306 O\n0.591101 0.041981 0.068694 O\n0.591101 0.458018 0.931306 O\n0.908899 0.958018 0.568694 O\n0.091101 0.458018 0.568694 O\n0.408899 0.958018 0.931306 O\n0.408899 0.541982 0.068694 O\n0.091101 0.041981 0.431306 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Sr",
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-O-Sr",
"density": 3.9647159443807345,
"density_atomic": 0.08009835745803892,
"volume": 2397.0528996251005,
"volume_molar": 7.518432276410681,
"formula_full": "Sr8 Mo32 H32 O120",
"formula_reduced": "SrMo4H4O15",
"formula_anonymous": "AB4C4D15",
"energy": -1434.83096467,
"energy_per_atom": -7.473077940989583,
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"energy_uncorrected": -1249.92696467,
"band_gap": 2.7446,
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"total_magnetization": 0.0004789,
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"updated_at": "2021-11-28T01:37:38.504000Z",
"spacegroup": 60
},
{
"id": "mp-707854",
"created_at": "2022-09-04T14:41:28.587254Z",
"structure_string": "Cs4 H96 Ru4 S8 O80\n1.0\n12.474673 0.000000 0.000000\n0.000000 12.474673 0.000000\n0.000000 0.000000 12.474673\nCs H Ru S O\n4 96 4 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.219195 0.508388 0.229459 H\n0.780805 0.008388 0.270541 H\n0.280805 0.491612 0.729459 H\n0.719195 0.991612 0.770541 H\n0.229459 0.219195 0.508388 H\n0.270541 0.780805 0.008388 H\n0.729459 0.280805 0.491612 H\n0.770541 0.719195 0.991612 H\n0.508388 0.229459 0.219195 H\n0.008388 0.270541 0.780805 H\n0.491612 0.729459 0.280805 H\n0.991612 0.770541 0.719195 H\n0.780805 0.491612 0.770541 H\n0.219195 0.991612 0.729459 H\n0.719195 0.508388 0.270541 H\n0.280805 0.008388 0.229459 H\n0.770541 0.780805 0.491612 H\n0.729459 0.219195 0.991612 H\n0.270541 0.719195 0.508388 H\n0.229459 0.280805 0.008388 H\n0.491612 0.770541 0.780805 H\n0.991612 0.729459 0.219195 H\n0.508388 0.270541 0.719195 H\n0.008388 0.229459 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"nelements": 5,
"elements": [
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"H",
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"S",
"O"
],
"chemical_system": "Cs-H-O-Ru-S",
"density": 2.197600218187411,
"density_atomic": 0.09890396851863925,
"volume": 1941.2770071386574,
"volume_molar": 6.088876766219021,
"formula_full": "Cs4 H96 Ru4 S8 O80",
"formula_reduced": "CsH24Ru(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1065.80343953,
"energy_per_atom": -5.5510595808854175,
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"updated_at": "2021-11-28T01:35:23.477000Z",
"spacegroup": 205
},
{
"id": "mp-1205256",
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{
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{
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}