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{
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{
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"structure_string": "Ba2 Ga7 Ag1\n1.0\n4.619705 0.000000 0.000000\n0.000000 4.619705 0.000000\n0.000000 0.000000 10.999845\nBa Ga Ag\n2 7 1\ndirect\n0.500000 0.000000 0.747635 Ba\n0.000000 0.500000 0.252365 Ba\n0.000000 0.500000 0.872574 Ga\n0.500000 0.000000 0.370384 Ga\n0.500000 0.000000 0.127426 Ga\n0.000000 0.500000 0.629616 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ga",
"Ag"
],
"chemical_system": "Ag-Ba-Ga",
"density": 6.158065821297286,
"density_atomic": 0.04259758194048881,
"volume": 234.75510919776048,
"volume_molar": 14.137283117180843,
"formula_full": "Ba2 Ga7 Ag1",
"formula_reduced": "Ba2Ga7Ag",
"formula_anonymous": "AB2C7",
"energy": -31.97101267,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.97101267,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:50.949000Z",
"spacegroup": 115
},
{
"id": "mp-567429",
"created_at": "2022-09-04T14:42:48.593639Z",
"structure_string": "Ba6 Fe6 Se14\n1.0\n5.510054 -9.543694 0.000000\n5.510054 9.543694 0.000000\n0.000000 0.000000 7.353359\nBa Fe Se\n6 6 14\ndirect\n0.371854 0.185927 0.504021 Ba\n0.628146 0.814073 0.004021 Ba\n0.185927 0.371854 0.004021 Ba\n0.185927 0.814073 0.004021 Ba\n0.814073 0.628146 0.504021 Ba\n0.814073 0.185927 0.504021 Ba\n0.254865 0.745135 0.488591 Fe\n0.745135 0.490269 0.988591 Fe\n0.254865 0.509731 0.488591 Fe\n0.490269 0.745135 0.488591 Fe\n0.509731 0.254865 0.988591 Fe\n0.745135 0.254865 0.988591 Fe\n0.725434 0.862717 0.576034 Se\n0.454843 0.545157 0.314675 Se\n0.137283 0.862717 0.576034 Se\n0.666667 0.333333 0.247536 Se\n0.333333 0.666667 0.747536 Se\n0.454843 0.909685 0.314675 Se\n0.862717 0.725434 0.076034 Se\n0.545157 0.090315 0.814675 Se\n0.137283 0.274566 0.576034 Se\n0.274566 0.137283 0.076034 Se\n0.909685 0.454843 0.814675 Se\n0.545157 0.454843 0.814675 Se\n0.090315 0.545157 0.314675 Se\n0.862717 0.137283 0.076034 Se\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Fe-Se",
"density": 4.8621452248034425,
"density_atomic": 0.03361903334135372,
"volume": 773.3714332594511,
"volume_molar": 17.912890887889844,
"formula_full": "Ba6 Fe6 Se14",
"formula_reduced": "Ba3Fe3Se7",
"formula_anonymous": "A3B3C7",
"energy": -145.54056646,
"energy_per_atom": -5.597714094615385,
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"updated_at": "2021-11-28T01:35:49.300000Z",
"spacegroup": 186
},
{
"id": "mp-1077893",
"created_at": "2022-09-04T14:41:24.838366Z",
"structure_string": "Ba1 Fe2 Se4\n1.0\n-3.976561 3.976561 2.641286\n3.976561 -3.976561 2.641286\n3.976561 3.976561 -2.641286\nBa Fe Se\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.300426 0.119974 0.420400 Se\n0.699574 0.880026 0.579600 Se\n0.880026 0.300426 0.180452 Se\n0.119974 0.699574 0.819548 Se\n",
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"nelements": 3,
"elements": [
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"Fe",
"Se"
],
"chemical_system": "Ba-Fe-Se",
"density": 5.614316529995814,
"density_atomic": 0.04189935346213209,
"volume": 167.06701706809102,
"volume_molar": 14.372872759105237,
"formula_full": "Ba1 Fe2 Se4",
"formula_reduced": "Ba(FeSe2)2",
"formula_anonymous": "AB2C4",
"energy": -39.57356781,
"energy_per_atom": -5.65336683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.68556781,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.008474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.638000Z",
"spacegroup": 87
}
]
}