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{
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{
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"structure_string": "Ca2 In8 Pd2\n1.0\n2.259909 -8.458000 0.000000\n2.259909 8.458000 0.000000\n0.000000 0.000000 7.644447\nCa In Pd\n2 8 2\ndirect\n0.127542 0.872458 0.750000 Ca\n0.872458 0.127542 0.250000 Ca\n0.317285 0.682715 0.950302 In\n0.682715 0.317285 0.049698 In\n0.682715 0.317285 0.450302 In\n0.317285 0.682715 0.549698 In\n0.934244 0.065756 0.750000 In\n0.065756 0.934244 0.250000 In\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.772538 0.227462 0.750000 Pd\n0.227462 0.772538 0.250000 Pd\n",
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"chemical_system": "Ba-O-Pb-S",
"density": 4.808533230948783,
"density_atomic": 0.06768956588675182,
"volume": 1063.6794468509336,
"volume_molar": 8.896704656187863,
"formula_full": "Ba8 Pb4 S12 O48",
"formula_reduced": "Ba2Pb(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -492.86359929,
"energy_per_atom": -6.845327767916667,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -459.88759929,
"band_gap": 4.3599,
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"updated_at": "2021-11-28T01:35:11.351000Z",
"spacegroup": 6
},
{
"id": "mp-1207382",
"created_at": "2022-09-04T14:41:04.803487Z",
"structure_string": "Zr4 Si4 As4\n1.0\n3.593225 0.000000 0.000000\n0.000000 6.528980 0.000000\n0.000000 0.000000 9.363992\nZr Si As\n4 4 4\ndirect\n0.250000 0.727338 0.837012 Zr\n0.750000 0.272662 0.162988 Zr\n0.750000 0.772662 0.337012 Zr\n0.250000 0.227338 0.662988 Zr\n0.250000 0.616611 0.540072 Si\n0.750000 0.383389 0.459928 Si\n0.750000 0.883389 0.040072 Si\n0.250000 0.116611 0.959928 Si\n0.250000 0.614126 0.139218 As\n0.750000 0.385874 0.860782 As\n0.750000 0.885874 0.639218 As\n0.250000 0.114126 0.360782 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Si",
"As"
],
"chemical_system": "As-Si-Zr",
"density": 5.872689961899841,
"density_atomic": 0.054624875629013595,
"volume": 219.6801340381687,
"volume_molar": 11.024539077945994,
"formula_full": "Zr4 Si4 As4",
"formula_reduced": "ZrSiAs",
"formula_anonymous": "ABC",
"energy": -82.93182139,
"energy_per_atom": -6.910985115833333,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -83.21582139,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.592000Z",
"spacegroup": 62
}
]
}