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{
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"structure_string": "Ba8 Pr4 Se4 O24\n1.0\n8.599938 -0.000000 0.000000\n0.000000 8.599938 0.000000\n-0.000000 0.000000 8.599938\nBa Pr Se O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.750000 0.250000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.250000 0.250000 Se\n0.250000 0.750000 0.750000 Se\n0.750000 0.250000 0.750000 Se\n0.750000 0.750000 0.250000 Se\n0.240023 0.260433 0.478998 O\n0.240023 0.739567 0.521002 O\n0.759977 0.260433 0.521002 O\n0.759977 0.739567 0.478998 O\n0.260433 0.478998 0.240023 O\n0.739567 0.521002 0.240023 O\n0.260433 0.521002 0.759977 O\n0.739567 0.478998 0.759977 O\n0.478998 0.240023 0.260433 O\n0.521002 0.240023 0.739567 O\n0.521002 0.759977 0.260433 O\n0.478998 0.759977 0.739567 O\n0.259977 0.239567 0.021002 O\n0.259977 0.760433 0.978998 O\n0.740023 0.239567 0.978998 O\n0.740023 0.760433 0.021002 O\n0.239567 0.021002 0.259977 O\n0.760433 0.978998 0.259977 O\n0.239567 0.978998 0.740023 O\n0.760433 0.021002 0.740023 O\n0.021002 0.259977 0.239567 O\n0.978998 0.259977 0.760433 O\n0.978998 0.740023 0.239567 O\n0.021002 0.740023 0.760433 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-O-Pr-Se",
"density": 6.166749466835099,
"density_atomic": 0.06288890463851138,
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"volume_molar": 9.575839799747781,
"formula_full": "Ba8 Pr4 Se4 O24",
"formula_reduced": "Ba2PrSeO6",
"formula_anonymous": "ABC2D6",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.3607058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.557000Z",
"spacegroup": 201
},
{
"id": "mp-984719",
"created_at": "2022-09-04T14:48:05.053692Z",
"structure_string": "Be1 Ag3\n1.0\n3.990716 0.000000 0.000000\n0.000000 3.990716 0.000000\n0.000000 0.000000 3.990716\nBe Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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"elements": [
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],
"chemical_system": "Ag-Be",
"density": 8.690420445482527,
"density_atomic": 0.06293721548224648,
"volume": 63.555401511659376,
"volume_molar": 9.568489349038238,
"formula_full": "Be1 Ag3",
"formula_reduced": "BeAg3",
"formula_anonymous": "AB3",
"energy": -11.35525693,
"energy_per_atom": -2.8388142325,
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"formation_energy": null,
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"energy_uncorrected": -11.35525693,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0014335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.406000Z",
"spacegroup": 221
}
]
}