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{
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{
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{
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{
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"structure_string": "Yb1 Sn1 O3\n1.0\n4.031675 0.000000 0.000000\n0.000000 4.031675 0.000000\n0.000000 0.000000 4.031675\nYb Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -71.4913146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.070000Z",
"spacegroup": 1
},
{
"id": "mp-1223862",
"created_at": "2022-09-04T14:42:20.926296Z",
"structure_string": "K2 Zn3 Si1 As4\n1.0\n2.891374 -7.257489 0.000000\n2.891374 7.257489 0.000000\n0.000000 0.000000 5.776483\nK Zn Si As\n2 3 1 4\ndirect\n0.500000 0.000000 0.248531 K\n0.000000 0.500000 0.751469 K\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Si\n0.661531 0.872827 0.766896 As\n0.127173 0.338469 0.233104 As\n0.872827 0.661531 0.233104 As\n0.338469 0.127173 0.766896 As\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Zn",
"Si",
"As"
],
"chemical_system": "As-K-Si-Zn",
"density": 4.124795771159179,
"density_atomic": 0.04124923010676356,
"volume": 242.42876713377296,
"volume_molar": 14.599401599528425,
"formula_full": "K2 Zn3 Si1 As4",
"formula_reduced": "K2Zn3SiAs4",
"formula_anonymous": "AB2C3D4",
"energy": -33.46463235,
"energy_per_atom": -3.3464632350000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.46463235,
"band_gap": 0.2170999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.977000Z",
"spacegroup": 21
}
]
}