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{
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{
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{
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"id": "mp-1194260",
"created_at": "2022-09-04T14:42:06.550230Z",
"structure_string": "As4 H12 C2 O12\n1.0\n3.825940 -6.298769 0.000000\n3.825940 6.298769 0.000000\n0.000000 0.000000 7.591924\nAs H C O\n4 12 2 12\ndirect\n0.763585 0.506134 0.039252 As\n0.506134 0.763585 0.960748 As\n0.263585 0.006134 0.460748 As\n0.006134 0.263585 0.539252 As\n0.810332 0.440347 0.335759 H\n0.440347 0.810332 0.664241 H\n0.310332 0.940347 0.164241 H\n0.940347 0.310332 0.835759 H\n0.084840 0.738600 0.956356 H\n0.738600 0.084840 0.043644 H\n0.584840 0.238600 0.543644 H\n0.238600 0.584840 0.456356 H\n0.407467 0.429271 0.117315 H\n0.429271 0.407467 0.882685 H\n0.907467 0.929271 0.382685 H\n0.929271 0.907467 0.617315 H\n0.499521 0.499521 0.000000 C\n0.999521 0.999521 0.500000 C\n0.820165 0.561241 0.262442 O\n0.561241 0.820165 0.737558 O\n0.320165 0.061241 0.237558 O\n0.061241 0.320165 0.762442 O\n0.941352 0.717781 0.924214 O\n0.717781 0.941352 0.075786 O\n0.441352 0.217781 0.575786 O\n0.217781 0.441352 0.424214 O\n0.767544 0.290742 0.967793 O\n0.290742 0.767544 0.032207 O\n0.267544 0.790742 0.532207 O\n0.790742 0.267544 0.467793 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"As",
"H",
"C",
"O"
],
"chemical_system": "As-C-H-O",
"density": 2.395186908964923,
"density_atomic": 0.0819871086372297,
"volume": 365.91118407092154,
"volume_molar": 7.345228853777865,
"formula_full": "As4 H12 C2 O12",
"formula_reduced": "As2H6CO6",
"formula_anonymous": "AB2C6D6",
"energy": -170.45292682,
"energy_per_atom": -5.681764227333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.20892682,
"band_gap": 4.087899999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.796000Z",
"spacegroup": 41
},
{
"id": "mp-397",
"created_at": "2022-09-04T14:42:06.128849Z",
"structure_string": "K2 Cd26\n1.0\n0.000000 7.054920 7.054920\n7.054920 0.000000 7.054920\n7.054920 7.054920 0.000000\nK Cd\n2 26\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.440943 0.198537 0.801463 Cd\n0.940943 0.698537 0.059057 Cd\n0.698537 0.940943 0.301463 Cd\n0.301463 0.698537 0.940943 Cd\n0.940943 0.059057 0.301463 Cd\n0.698537 0.059057 0.940943 Cd\n0.301463 0.940943 0.059057 Cd\n0.801463 0.440943 0.198537 Cd\n0.198537 0.801463 0.440943 Cd\n0.440943 0.559057 0.198537 Cd\n0.440943 0.801463 0.559057 Cd\n0.198537 0.559057 0.801463 Cd\n0.559057 0.440943 0.801463 Cd\n0.559057 0.198537 0.440943 Cd\n0.801463 0.198537 0.559057 Cd\n0.059057 0.940943 0.698537 Cd\n0.059057 0.301463 0.940943 Cd\n0.940943 0.301463 0.698537 Cd\n0.059057 0.698537 0.301463 Cd\n0.301463 0.059057 0.698537 Cd\n0.698537 0.301463 0.059057 Cd\n0.198537 0.440943 0.559057 Cd\n0.801463 0.559057 0.440943 Cd\n0.559057 0.801463 0.198537 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 28,
"nelements": 2,
"elements": [
"K",
"Cd"
],
"chemical_system": "Cd-K",
"density": 7.0956441451456325,
"density_atomic": 0.03987050674730513,
"volume": 702.273491968911,
"volume_molar": 15.104249359476828,
"formula_full": "K2 Cd26",
"formula_reduced": "KCd13",
"formula_anonymous": "AB13",
"energy": -27.46462856,
"energy_per_atom": -0.9808795914285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.46462856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.979000Z",
"spacegroup": 226
}
]
}