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{
"id": "mp-1218514",
"created_at": "2022-09-04T14:45:39.061002Z",
"structure_string": "Sr3 Ce1 Mn4 O12\n1.0\n-3.897559 3.897559 3.897559\n3.897559 -3.897559 3.897559\n3.897559 3.897559 -3.897559\nSr Ce Mn O\n3 1 4 12\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.516517 0.758259 0.758259 O\n0.000000 0.241741 0.758259 O\n0.000000 0.758259 0.241741 O\n0.483483 0.241741 0.241741 O\n0.758259 0.000000 0.241741 O\n0.241741 0.483483 0.241741 O\n0.241741 0.000000 0.758259 O\n0.758259 0.516517 0.758259 O\n0.758259 0.758259 0.516517 O\n0.241741 0.241741 0.483483 O\n0.241741 0.758259 0.000000 O\n0.758259 0.241741 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ce-Mn-O-Sr",
"density": 5.712417116743372,
"density_atomic": 0.08444849417956607,
"volume": 236.83074747873223,
"volume_molar": 7.131140488064703,
"formula_full": "Sr3 Ce1 Mn4 O12",
"formula_reduced": "Sr3CeMn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -159.75697929,
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"energy_uncorrected": -144.84097929,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:19.781000Z",
"spacegroup": 229
},
{
"id": "mp-601193",
"created_at": "2022-09-04T14:45:42.793404Z",
"structure_string": "Pt3 O4\n1.0\n-2.741207 2.741207 2.741207\n2.741207 -2.741207 2.741207\n2.741207 2.741207 -2.741207\nPt O\n3 4\ndirect\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Pt",
"O"
],
"chemical_system": "O-Pt",
"density": 13.08504740515346,
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"volume": 82.3920839866288,
"volume_molar": 7.088238961103151,
"formula_full": "Pt3 O4",
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"formula_anonymous": "A3B4",
"energy": -36.32401792,
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"updated_at": "2021-11-28T01:37:15.034000Z",
"spacegroup": 229
},
{
"id": "mp-570070",
"created_at": "2022-09-04T14:45:43.173120Z",
"structure_string": "Yb4 Ge6 Rh7\n1.0\n-4.174287 4.174287 4.174287\n4.174287 -4.174287 4.174287\n4.174287 4.174287 -4.174287\nYb Ge Rh\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.500000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.679711 0.679711 0.000000 Ge\n0.320289 0.000000 0.320289 Ge\n0.000000 0.320289 0.320289 Ge\n0.320289 0.320289 0.000000 Ge\n0.679711 0.000000 0.679711 Ge\n0.000000 0.679711 0.679711 Ge\n0.750000 0.250000 0.500000 Rh\n0.750000 0.500000 0.250000 Rh\n0.500000 0.250000 0.750000 Rh\n0.250000 0.500000 0.750000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.750000 0.250000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Yb",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Yb",
"density": 10.549301382331928,
"density_atomic": 0.05843082442541435,
"volume": 290.942326540337,
"volume_molar": 10.306444961575254,
"formula_full": "Yb4 Ge6 Rh7",
"formula_reduced": "Yb4Ge6Rh7",
"formula_anonymous": "A4B6C7",
"energy": -99.91692317000002,
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"total_magnetization": 0.0004619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.461000Z",
"spacegroup": 229
},
{
"id": "mp-1212307",
"created_at": "2022-09-04T14:45:54.538190Z",
"structure_string": "In14 Ni6\n1.0\n-4.652082 4.652082 4.652082\n4.652082 -4.652082 4.652082\n4.652082 4.652082 -4.652082\nIn Ni\n14 6\ndirect\n0.500000 0.750000 0.250000 In\n0.500000 0.250000 0.750000 In\n0.250000 0.500000 0.750000 In\n0.750000 0.500000 0.250000 In\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.322167 0.322167 0.322167 In\n0.677833 0.677833 0.677833 In\n0.000000 0.000000 0.677833 In\n0.000000 0.677833 0.000000 In\n0.000000 0.000000 0.322167 In\n0.000000 0.322167 0.000000 In\n0.677833 0.000000 0.000000 In\n0.322167 0.000000 0.000000 In\n0.000000 0.356055 0.356055 Ni\n0.000000 0.643945 0.643945 Ni\n0.356055 0.000000 0.356055 Ni\n0.643945 0.000000 0.643945 Ni\n0.356055 0.356055 0.000000 Ni\n0.643945 0.643945 0.000000 Ni\n",
"nsites": 20,
"nelements": 2,
"elements": [
"In",
"Ni"
],
"chemical_system": "In-Ni",
"density": 8.080108664583527,
"density_atomic": 0.04966242482547399,
"volume": 402.7189584536988,
"volume_molar": 12.126151272643831,
"formula_full": "In14 Ni6",
"formula_reduced": "In7Ni3",
"formula_anonymous": "A3B7",
"energy": -76.04065846,
"energy_per_atom": -3.802032923,
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"energy_uncorrected": -76.04065846,
"band_gap": 0.8483999999999998,
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"total_magnetization": 0.0004186,
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"updated_at": "2021-11-28T01:37:11.183000Z",
"spacegroup": 229
},
{
"id": "mp-24198",
"created_at": "2022-09-04T14:47:21.474868Z",
"structure_string": "Cr8 Hg8 H144 N48 Cl40\n1.0\n14.120443 -0.000000 8.152441\n4.706814 13.312881 8.152441\n0.000000 0.000000 16.304883\nH N Cl Cr Hg\n144 48 40 8 8\ndirect\n0.997433 0.927359 0.187090 H\n0.572641 0.312910 0.111882 H\n0.111882 0.502567 0.572641 H\n0.572641 0.111882 0.502567 H\n0.312910 0.502567 0.111882 H\n0.312910 0.111882 0.572641 H\n0.111882 0.312910 0.502567 H\n0.187090 0.997433 0.927359 H\n0.927359 0.187090 0.997433 H\n0.388118 0.997433 0.187090 H\n0.927359 0.388118 0.187090 H\n0.388118 0.927359 0.997433 H\n0.187090 0.927359 0.388118 H\n0.997433 0.187090 0.388118 H\n0.997433 0.388118 0.927359 H\n0.111882 0.572641 0.312910 H\n0.502567 0.111882 0.312910 H\n0.502567 0.572641 0.111882 H\n0.572641 0.502567 0.312910 H\n0.312910 0.572641 0.502567 H\n0.502567 0.312910 0.572641 H\n0.187090 0.388118 0.997433 H\n0.388118 0.187090 0.927359 H\n0.927359 0.997433 0.388118 H\n0.002567 0.072641 0.812910 H\n0.427359 0.687090 0.888118 H\n0.888118 0.497433 0.427359 H\n0.427359 0.888118 0.497433 H\n0.687090 0.497433 0.888118 H\n0.687090 0.888118 0.427359 H\n0.888118 0.687090 0.497433 H\n0.812910 0.002567 0.072641 H\n0.072641 0.812910 0.002567 H\n0.611882 0.002567 0.812910 H\n0.072641 0.611882 0.812910 H\n0.611882 0.072641 0.002567 H\n0.812910 0.072641 0.611882 H\n0.002567 0.812910 0.611882 H\n0.002567 0.611882 0.072641 H\n0.888118 0.427359 0.687090 H\n0.497433 0.888118 0.687090 H\n0.497433 0.427359 0.888118 H\n0.427359 0.497433 0.687090 H\n0.687090 0.427359 0.497433 H\n0.497433 0.687090 0.427359 H\n0.812910 0.611882 0.002567 H\n0.611882 0.812910 0.072641 H\n0.072641 0.002567 0.611882 H\n0.880718 0.979214 0.188897 H\n0.520786 0.311103 0.048829 H\n0.048829 0.619282 0.520786 H\n0.520786 0.048829 0.619282 H\n0.311103 0.619282 0.048829 H\n0.311103 0.048829 0.520786 H\n0.048829 0.311103 0.619282 H\n0.188897 0.880718 0.979214 H\n0.979214 0.188897 0.880718 H\n0.451171 0.880718 0.188897 H\n0.979214 0.451171 0.188897 H\n0.451171 0.979214 0.880718 H\n0.188897 0.979214 0.451171 H\n0.880718 0.188897 0.451171 H\n0.880718 0.451171 0.979214 H\n0.048829 0.520786 0.311103 H\n0.619282 0.048829 0.311103 H\n0.619282 0.520786 0.048829 H\n0.520786 0.619282 0.311103 H\n0.311103 0.520786 0.619282 H\n0.619282 0.311103 0.520786 H\n0.188897 0.451171 0.880718 H\n0.451171 0.188897 0.979214 H\n0.979214 0.880718 0.451171 H\n0.119282 0.020786 0.811103 H\n0.479214 0.688897 0.951171 H\n0.951171 0.380718 0.479214 H\n0.479214 0.951171 0.380718 H\n0.688897 0.380718 0.951171 H\n0.688897 0.951171 0.479214 H\n0.951171 0.688897 0.380718 H\n0.811103 0.119282 0.020786 H\n0.020786 0.811103 0.119282 H\n0.548829 0.119282 0.811103 H\n0.020786 0.548829 0.811103 H\n0.548829 0.020786 0.119282 H\n0.811103 0.020786 0.548829 H\n0.119282 0.811103 0.548829 H\n0.119282 0.548829 0.020786 H\n0.951171 0.479214 0.688897 H\n0.380718 0.951171 0.688897 H\n0.380718 0.479214 0.951171 H\n0.479214 0.380718 0.688897 H\n0.688897 0.479214 0.380718 H\n0.380718 0.688897 0.479214 H\n0.811103 0.548829 0.119282 H\n0.548829 0.811103 0.020786 H\n0.020786 0.119282 0.548829 H\n0.943116 0.051164 0.159465 H\n0.448836 0.340535 0.153746 H\n0.153746 0.556884 0.448836 H\n0.448836 0.153746 0.556884 H\n0.340535 0.556884 0.153746 H\n0.340535 0.153746 0.448836 H\n0.153746 0.340535 0.556884 H\n0.159465 0.943116 0.051164 H\n0.051164 0.159465 0.943116 H\n0.346254 0.943116 0.159465 H\n0.051164 0.346254 0.159465 H\n0.346254 0.051164 0.943116 H\n0.159465 0.051164 0.346254 H\n0.943116 0.159465 0.346254 H\n0.943116 0.346254 0.051164 H\n0.153746 0.448836 0.340535 H\n0.556884 0.153746 0.340535 H\n0.556884 0.448836 0.153746 H\n0.448836 0.556884 0.340535 H\n0.340535 0.448836 0.556884 H\n0.556884 0.340535 0.448836 H\n0.159465 0.346254 0.943116 H\n0.346254 0.159465 0.051164 H\n0.051164 0.943116 0.346254 H\n0.056884 0.948836 0.840535 H\n0.551164 0.659465 0.846254 H\n0.846254 0.443116 0.551164 H\n0.551164 0.846254 0.443116 H\n0.659465 0.443116 0.846254 H\n0.659465 0.846254 0.551164 H\n0.846254 0.659465 0.443116 H\n0.840535 0.056884 0.948836 H\n0.948836 0.840535 0.056884 H\n0.653746 0.056884 0.840535 H\n0.948836 0.653746 0.840535 H\n0.653746 0.948836 0.056884 H\n0.840535 0.948836 0.653746 H\n0.056884 0.840535 0.653746 H\n0.056884 0.653746 0.948836 H\n0.846254 0.551164 0.659465 H\n0.443116 0.846254 0.659465 H\n0.443116 0.551164 0.846254 H\n0.551164 0.443116 0.659465 H\n0.659465 0.551164 0.443116 H\n0.443116 0.659465 0.551164 H\n0.840535 0.653746 0.056884 H\n0.653746 0.840535 0.948836 H\n0.948836 0.056884 0.653746 H\n0.949713 0.989757 0.150259 N\n0.510243 0.349741 0.089729 N\n0.089729 0.550287 0.510243 N\n0.510243 0.089729 0.550287 N\n0.349741 0.550287 0.089729 N\n0.349741 0.089729 0.510243 N\n0.089729 0.349741 0.550287 N\n0.150259 0.949713 0.989757 N\n0.989757 0.150259 0.949713 N\n0.410271 0.949713 0.150259 N\n0.989757 0.410271 0.150259 N\n0.410271 0.989757 0.949713 N\n0.150259 0.989757 0.410271 N\n0.949713 0.150259 0.410271 N\n0.949713 0.410271 0.989757 N\n0.089729 0.510243 0.349741 N\n0.550287 0.089729 0.349741 N\n0.550287 0.510243 0.089729 N\n0.510243 0.550287 0.349741 N\n0.349741 0.510243 0.550287 N\n0.550287 0.349741 0.510243 N\n0.150259 0.410271 0.949713 N\n0.410271 0.150259 0.989757 N\n0.989757 0.949713 0.410271 N\n0.050287 0.010243 0.849741 N\n0.489757 0.650259 0.910271 N\n0.910271 0.449713 0.489757 N\n0.489757 0.910271 0.449713 N\n0.650259 0.449713 0.910271 N\n0.650259 0.910271 0.489757 N\n0.910271 0.650259 0.449713 N\n0.849741 0.050287 0.010243 N\n0.010243 0.849741 0.050287 N\n0.589729 0.050287 0.849741 N\n0.010243 0.589729 0.849741 N\n0.589729 0.010243 0.050287 N\n0.849741 0.010243 0.589729 N\n0.050287 0.849741 0.589729 N\n0.050287 0.589729 0.010243 N\n0.910271 0.489757 0.650259 N\n0.449713 0.910271 0.650259 N\n0.449713 0.489757 0.910271 N\n0.489757 0.449713 0.650259 N\n0.650259 0.489757 0.449713 N\n0.449713 0.650259 0.489757 N\n0.849741 0.589729 0.050287 N\n0.589729 0.849741 0.010243 N\n0.010243 0.050287 0.589729 N\n0.186982 0.186982 0.186982 Cl\n0.313018 0.313018 0.560946 Cl\n0.560946 0.313018 0.313018 Cl\n0.313018 0.560946 0.313018 Cl\n0.939054 0.186982 0.186982 Cl\n0.186982 0.939054 0.186982 Cl\n0.186982 0.186982 0.939054 Cl\n0.313018 0.313018 0.313018 Cl\n0.813018 0.813018 0.813018 Cl\n0.686982 0.686982 0.439054 Cl\n0.439054 0.686982 0.686982 Cl\n0.686982 0.439054 0.686982 Cl\n0.060946 0.813018 0.813018 Cl\n0.813018 0.060946 0.813018 Cl\n0.813018 0.813018 0.060946 Cl\n0.686982 0.686982 0.686982 Cl\n0.250000 0.419383 0.080617 Cl\n0.080617 0.419383 0.750000 Cl\n0.750000 0.250000 0.080617 Cl\n0.080617 0.750000 0.250000 Cl\n0.419383 0.250000 0.750000 Cl\n0.419383 0.750000 0.080617 Cl\n0.750000 0.419383 0.250000 Cl\n0.080617 0.250000 0.419383 Cl\n0.419383 0.080617 0.250000 Cl\n0.250000 0.080617 0.750000 Cl\n0.250000 0.750000 0.419383 Cl\n0.750000 0.080617 0.419383 Cl\n0.750000 0.580617 0.919383 Cl\n0.919383 0.580617 0.250000 Cl\n0.250000 0.750000 0.919383 Cl\n0.919383 0.250000 0.750000 Cl\n0.580617 0.750000 0.250000 Cl\n0.580617 0.250000 0.919383 Cl\n0.250000 0.580617 0.750000 Cl\n0.919383 0.750000 0.580617 Cl\n0.580617 0.919383 0.750000 Cl\n0.750000 0.919383 0.250000 Cl\n0.750000 0.250000 0.580617 Cl\n0.250000 0.919383 0.580617 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Hg\n0.250000 0.250000 0.750000 Hg\n0.750000 0.250000 0.250000 Hg\n0.250000 0.750000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.750000 0.750000 0.250000 Hg\n0.250000 0.750000 0.750000 Hg\n0.750000 0.250000 0.750000 Hg\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Cr",
"Hg"
],
"chemical_system": "Cl-Cr-H-Hg-N",
"density": 2.305900653181307,
"density_atomic": 0.08091212776159619,
"volume": 3065.0534952030976,
"volume_molar": 7.442815961710902,
"formula_full": "Cr8 Hg8 H144 N48 Cl40",
"formula_reduced": "CrHgH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1226.03622768,
"energy_per_atom": -4.943694466451612,
"energy_above_hull": null,
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"band_gap": 2.6626000000000003,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:38:02.628000Z",
"spacegroup": 228
},
{
"id": "mp-1204577",
"created_at": "2022-09-04T14:39:08.171172Z",
"structure_string": "Te24 C96 F192\n1.0\n-13.777147 -13.777147 -0.000000\n-13.777147 0.000000 -13.777147\n-0.000000 -13.777147 -13.777147\nTe C F\n24 96 192\ndirect\n0.250000 0.750000 0.971526 Te\n0.528474 0.971526 0.750000 Te\n0.971526 0.528474 0.250000 Te\n0.750000 0.250000 0.528474 Te\n0.971526 0.250000 0.750000 Te\n0.750000 0.528474 0.971526 Te\n0.250000 0.971526 0.528474 Te\n0.528474 0.750000 0.250000 Te\n0.750000 0.971526 0.250000 Te\n0.971526 0.750000 0.528474 Te\n0.528474 0.250000 0.971526 Te\n0.250000 0.528474 0.750000 Te\n0.750000 0.250000 0.028474 Te\n0.471526 0.028474 0.250000 Te\n0.028474 0.471526 0.750000 Te\n0.250000 0.750000 0.471526 Te\n0.028474 0.750000 0.250000 Te\n0.250000 0.471526 0.028474 Te\n0.750000 0.028474 0.471526 Te\n0.471526 0.250000 0.750000 Te\n0.250000 0.028474 0.750000 Te\n0.028474 0.250000 0.471526 Te\n0.471526 0.750000 0.028474 Te\n0.750000 0.471526 0.250000 Te\n0.155732 0.766940 0.932801 C\n0.644527 0.932801 0.766940 C\n0.932801 0.644527 0.155732 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"nsites": 312,
"nelements": 3,
"elements": [
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],
"chemical_system": "C-F-Te",
"density": 2.4965263969418325,
"density_atomic": 0.05965498234306339,
"volume": 5230.074467305227,
"volume_molar": 10.094950201087851,
"formula_full": "Te24 C96 F192",
"formula_reduced": "Te(CF2)4",
"formula_anonymous": "AB4C8",
"energy": -1742.14255441,
"energy_per_atom": -5.58379023849359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1653.43855441,
"band_gap": 3.5365,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.276000Z",
"spacegroup": 228
},
{
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},
{
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"created_at": "2022-09-04T14:42:42.122641Z",
"structure_string": "Co8 Cu8 H144 N48 Cl40\n1.0\n13.658963 0.000000 7.886005\n4.552987 12.877793 7.886005\n0.000000 0.000000 15.772011\nH N Cl Co Cu\n144 48 40 8 8\ndirect\n0.942641 0.054645 0.155331 H\n0.445355 0.344669 0.152617 H\n0.152617 0.557359 0.445355 H\n0.445355 0.152617 0.557359 H\n0.344669 0.557359 0.152617 H\n0.344669 0.152617 0.445355 H\n0.152617 0.344669 0.557359 H\n0.155331 0.942641 0.054645 H\n0.054645 0.155331 0.942641 H\n0.347383 0.942641 0.155331 H\n0.054645 0.347383 0.155331 H\n0.347383 0.054645 0.942641 H\n0.155331 0.054645 0.347383 H\n0.942641 0.155331 0.347383 H\n0.942641 0.347383 0.054645 H\n0.152617 0.445355 0.344669 H\n0.557359 0.152617 0.344669 H\n0.557359 0.445355 0.152617 H\n0.445355 0.557359 0.344669 H\n0.344669 0.445355 0.557359 H\n0.557359 0.344669 0.445355 H\n0.155331 0.347383 0.942641 H\n0.347383 0.155331 0.054645 H\n0.054645 0.942641 0.347383 H\n0.057359 0.945355 0.844669 H\n0.554645 0.655331 0.847383 H\n0.847383 0.442641 0.554645 H\n0.554645 0.847383 0.442641 H\n0.655331 0.442641 0.847383 H\n0.655331 0.847383 0.554645 H\n0.847383 0.655331 0.442641 H\n0.844669 0.057359 0.945355 H\n0.945355 0.844669 0.057359 H\n0.652617 0.057359 0.844669 H\n0.945355 0.652617 0.844669 H\n0.652617 0.945355 0.057359 H\n0.844669 0.945355 0.652617 H\n0.057359 0.844669 0.652617 H\n0.057359 0.652617 0.945355 H\n0.847383 0.554645 0.655331 H\n0.442641 0.847383 0.655331 H\n0.442641 0.554645 0.847383 H\n0.554645 0.442641 0.655331 H\n0.655331 0.554645 0.442641 H\n0.442641 0.655331 0.554645 H\n0.844669 0.652617 0.057359 H\n0.652617 0.844669 0.945355 H\n0.945355 0.057359 0.652617 H\n0.001759 0.926842 0.183685 H\n0.573158 0.316315 0.112286 H\n0.112286 0.498241 0.573158 H\n0.573158 0.112286 0.498241 H\n0.316315 0.498241 0.112286 H\n0.316315 0.112286 0.573158 H\n0.112286 0.316315 0.498241 H\n0.183685 0.001759 0.926842 H\n0.926842 0.183685 0.001759 H\n0.387714 0.001759 0.183685 H\n0.926842 0.387714 0.183685 H\n0.387714 0.926842 0.001759 H\n0.183685 0.926842 0.387714 H\n0.001759 0.183685 0.387714 H\n0.001759 0.387714 0.926842 H\n0.112286 0.573158 0.316315 H\n0.498241 0.112286 0.316315 H\n0.498241 0.573158 0.112286 H\n0.573158 0.498241 0.316315 H\n0.316315 0.573158 0.498241 H\n0.498241 0.316315 0.573158 H\n0.183685 0.387714 0.001759 H\n0.387714 0.183685 0.926842 H\n0.926842 0.001759 0.387714 H\n0.998241 0.073158 0.816315 H\n0.426842 0.683685 0.887714 H\n0.887714 0.501759 0.426842 H\n0.426842 0.887714 0.501759 H\n0.683685 0.501759 0.887714 H\n0.683685 0.887714 0.426842 H\n0.887714 0.683685 0.501759 H\n0.816315 0.998241 0.073158 H\n0.073158 0.816315 0.998241 H\n0.612286 0.998241 0.816315 H\n0.073158 0.612286 0.816315 H\n0.612286 0.073158 0.998241 H\n0.816315 0.073158 0.612286 H\n0.998241 0.816315 0.612286 H\n0.998241 0.612286 0.073158 H\n0.887714 0.426842 0.683685 H\n0.501759 0.887714 0.683685 H\n0.501759 0.426842 0.887714 H\n0.426842 0.501759 0.683685 H\n0.683685 0.426842 0.501759 H\n0.501759 0.683685 0.426842 H\n0.816315 0.612286 0.998241 H\n0.612286 0.816315 0.073158 H\n0.073158 0.998241 0.612286 H\n0.880667 0.977601 0.186833 H\n0.522399 0.313167 0.045101 H\n0.045101 0.619333 0.522399 H\n0.522399 0.045101 0.619333 H\n0.313167 0.619333 0.045101 H\n0.313167 0.045101 0.522399 H\n0.045101 0.313167 0.619333 H\n0.186833 0.880667 0.977601 H\n0.977601 0.186833 0.880667 H\n0.454899 0.880667 0.186833 H\n0.977601 0.454899 0.186833 H\n0.454899 0.977601 0.880667 H\n0.186833 0.977601 0.454899 H\n0.880667 0.186833 0.454899 H\n0.880667 0.454899 0.977601 H\n0.045101 0.522399 0.313167 H\n0.619333 0.045101 0.313167 H\n0.619333 0.522399 0.045101 H\n0.522399 0.619333 0.313167 H\n0.313167 0.522399 0.619333 H\n0.619333 0.313167 0.522399 H\n0.186833 0.454899 0.880667 H\n0.454899 0.186833 0.977601 H\n0.977601 0.880667 0.454899 H\n0.119333 0.022399 0.813167 H\n0.477601 0.686833 0.954899 H\n0.954899 0.380667 0.477601 H\n0.477601 0.954899 0.380667 H\n0.686833 0.380667 0.954899 H\n0.686833 0.954899 0.477601 H\n0.954899 0.686833 0.380667 H\n0.813167 0.119333 0.022399 H\n0.022399 0.813167 0.119333 H\n0.545101 0.119333 0.813167 H\n0.022399 0.545101 0.813167 H\n0.545101 0.022399 0.119333 H\n0.813167 0.022399 0.545101 H\n0.119333 0.813167 0.545101 H\n0.119333 0.545101 0.022399 H\n0.954899 0.477601 0.686833 H\n0.380667 0.954899 0.686833 H\n0.380667 0.477601 0.954899 H\n0.477601 0.380667 0.686833 H\n0.686833 0.477601 0.380667 H\n0.380667 0.686833 0.477601 H\n0.813167 0.545101 0.119333 H\n0.545101 0.813167 0.022399 H\n0.022399 0.119333 0.545101 H\n0.951101 0.990024 0.146330 N\n0.509976 0.353670 0.087455 N\n0.087455 0.548899 0.509976 N\n0.509976 0.087455 0.548899 N\n0.353670 0.548899 0.087455 N\n0.353670 0.087455 0.509976 N\n0.087455 0.353670 0.548899 N\n0.146330 0.951101 0.990024 N\n0.990024 0.146330 0.951101 N\n0.412545 0.951101 0.146330 N\n0.990024 0.412545 0.146330 N\n0.412545 0.990024 0.951101 N\n0.146330 0.990024 0.412545 N\n0.951101 0.146330 0.412545 N\n0.951101 0.412545 0.990024 N\n0.087455 0.509976 0.353670 N\n0.548899 0.087455 0.353670 N\n0.548899 0.509976 0.087455 N\n0.509976 0.548899 0.353670 N\n0.353670 0.509976 0.548899 N\n0.548899 0.353670 0.509976 N\n0.146330 0.412545 0.951101 N\n0.412545 0.146330 0.990024 N\n0.990024 0.951101 0.412545 N\n0.048899 0.009975 0.853670 N\n0.490024 0.646330 0.912545 N\n0.912545 0.451101 0.490024 N\n0.490024 0.912545 0.451101 N\n0.646330 0.451101 0.912545 N\n0.646330 0.912545 0.490024 N\n0.912545 0.646330 0.451101 N\n0.853670 0.048899 0.009975 N\n0.009975 0.853670 0.048899 N\n0.587455 0.048899 0.853670 N\n0.009975 0.587455 0.853670 N\n0.587455 0.009975 0.048899 N\n0.853670 0.009975 0.587455 N\n0.048899 0.853670 0.587455 N\n0.048899 0.587455 0.009975 N\n0.912545 0.490024 0.646330 N\n0.451101 0.912545 0.646330 N\n0.451101 0.490024 0.912545 N\n0.490024 0.451101 0.646330 N\n0.646330 0.490024 0.451101 N\n0.451101 0.646330 0.490024 N\n0.853670 0.587455 0.048899 N\n0.587455 0.853670 0.009975 N\n0.009975 0.048899 0.587455 N\n0.190464 0.190464 0.190464 Cl\n0.309536 0.309536 0.571393 Cl\n0.571393 0.309536 0.309536 Cl\n0.309536 0.571393 0.309536 Cl\n0.928607 0.190464 0.190464 Cl\n0.190464 0.928607 0.190464 Cl\n0.190464 0.190464 0.928607 Cl\n0.309536 0.309536 0.309536 Cl\n0.809536 0.809536 0.809536 Cl\n0.690464 0.690464 0.428607 Cl\n0.428607 0.690464 0.690464 Cl\n0.690464 0.428607 0.690464 Cl\n0.071393 0.809536 0.809536 Cl\n0.809536 0.071393 0.809536 Cl\n0.809536 0.809536 0.071393 Cl\n0.690464 0.690464 0.690464 Cl\n0.750000 0.095420 0.404580 Cl\n0.404580 0.095420 0.250000 Cl\n0.250000 0.750000 0.404580 Cl\n0.404580 0.250000 0.750000 Cl\n0.095420 0.750000 0.250000 Cl\n0.095420 0.250000 0.404580 Cl\n0.250000 0.095420 0.750000 Cl\n0.404580 0.750000 0.095420 Cl\n0.095420 0.404580 0.750000 Cl\n0.750000 0.404580 0.250000 Cl\n0.750000 0.250000 0.095420 Cl\n0.250000 0.404580 0.095420 Cl\n0.250000 0.904580 0.595420 Cl\n0.595420 0.904580 0.750000 Cl\n0.750000 0.250000 0.595420 Cl\n0.595420 0.750000 0.250000 Cl\n0.904580 0.250000 0.750000 Cl\n0.904580 0.750000 0.595420 Cl\n0.750000 0.904580 0.250000 Cl\n0.595420 0.250000 0.904580 Cl\n0.904580 0.595420 0.250000 Cl\n0.250000 0.595420 0.750000 Cl\n0.250000 0.750000 0.904580 Cl\n0.750000 0.595420 0.904580 Cl\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Co",
"Cu"
],
"chemical_system": "Cl-Co-Cu-H-N",
"density": 1.9245994907983826,
"density_atomic": 0.08939339700531249,
"volume": 2774.254120640049,
"volume_molar": 6.736672910687257,
"formula_full": "Co8 Cu8 H144 N48 Cl40",
"formula_reduced": "CoCuH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1221.68940062,
"energy_per_atom": -4.926166937983871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1179.80140062,
"band_gap": 0.4956,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.0000006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.055000Z",
"spacegroup": 228
}
]
}