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{
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{
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{
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{
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"structure_string": "Ba4 Cu2 Ge4 O14\n1.0\n8.606862 0.000000 0.000000\n0.000000 8.606862 0.000000\n0.000000 0.000000 5.509331\nBa Cu Ge O\n4 2 4 14\ndirect\n0.665975 0.165975 0.990835 Ba\n0.834025 0.665975 0.009165 Ba\n0.165975 0.334025 0.009165 Ba\n0.334025 0.834025 0.990835 Ba\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.861141 0.361141 0.523703 Ge\n0.138859 0.638859 0.523703 Ge\n0.638859 0.861141 0.476297 Ge\n0.361141 0.138859 0.476297 Ge\n0.685237 0.417885 0.666921 O\n0.314763 0.582115 0.666921 O\n0.417885 0.314763 0.333079 O\n0.582115 0.685237 0.333079 O\n0.917885 0.185237 0.666921 O\n0.814763 0.917885 0.333079 O\n0.185237 0.082115 0.333079 O\n0.082115 0.814763 0.666921 O\n0.865543 0.365543 0.207616 O\n0.634457 0.865543 0.792384 O\n0.000000 0.500000 0.652885 O\n0.500000 0.000000 0.347115 O\n0.134457 0.634457 0.207616 O\n0.365543 0.134457 0.792384 O\n",
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{
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{
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{
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"energy": -84.34217876,
"energy_per_atom": -2.162619968205128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.48817876,
"band_gap": 2.395,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0166349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.904000Z",
"spacegroup": 156
},
{
"id": "mp-23380",
"created_at": "2022-09-04T14:46:01.687624Z",
"structure_string": "Tl12 Pb4 I20\n1.0\n9.122599 0.000000 0.000000\n0.000000 9.833228 0.000000\n0.000000 0.000000 16.589720\nTl Pb I\n12 4 20\ndirect\n0.775968 0.703501 0.446784 Tl\n0.275968 0.796499 0.553216 Tl\n0.224032 0.203501 0.053216 Tl\n0.724032 0.296499 0.946784 Tl\n0.920971 0.168060 0.525937 Tl\n0.420971 0.331940 0.474063 Tl\n0.079029 0.668060 0.974063 Tl\n0.579029 0.831940 0.025937 Tl\n0.937973 0.090632 0.216919 Tl\n0.437973 0.409368 0.783081 Tl\n0.062027 0.590632 0.283081 Tl\n0.562027 0.909368 0.716919 Tl\n0.578725 0.451227 0.205384 Pb\n0.078725 0.048773 0.794616 Pb\n0.421275 0.951227 0.294616 Pb\n0.921275 0.548773 0.705384 Pb\n0.727828 0.650716 0.852903 I\n0.227828 0.849284 0.147097 I\n0.272172 0.150716 0.647097 I\n0.772172 0.349284 0.352903 I\n0.272346 0.285104 0.276307 I\n0.772346 0.214896 0.723693 I\n0.727654 0.785104 0.223693 I\n0.227654 0.714896 0.776307 I\n0.915026 0.855188 0.635668 I\n0.415026 0.644812 0.364332 I\n0.084974 0.355188 0.864332 I\n0.584974 0.144812 0.135668 I\n0.597378 0.559230 0.609677 I\n0.097378 0.940770 0.390323 I\n0.402622 0.059230 0.890323 I\n0.902622 0.440770 0.109677 I\n0.079747 0.496458 0.527451 I\n0.579747 0.003542 0.472549 I\n0.920253 0.996458 0.972549 I\n0.420253 0.503542 0.027451 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tl",
"Pb",
"I"
],
"chemical_system": "I-Pb-Tl",
"density": 6.4935202431721715,
"density_atomic": 0.024190717536351016,
"volume": 1488.174129018842,
"volume_molar": 24.89442800094963,
"formula_full": "Tl12 Pb4 I20",
"formula_reduced": "Tl3PbI5",
"formula_anonymous": "AB3C5",
"energy": -104.69890903,
"energy_per_atom": -2.908303028611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.11890903,
"band_gap": 2.5812000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0196272,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.347000Z",
"spacegroup": 19
}
]
}