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{
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"created_at": "2022-09-04T14:46:51.922335Z",
"structure_string": "Sr2 Ga4 Se8\n1.0\n3.169681 -5.529307 0.000000\n3.169681 5.529307 0.000000\n0.000000 0.000000 11.192422\nSr Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Sr\n0.500000 0.500000 0.250000 Sr\n0.762022 0.240027 0.500000 Ga\n0.237978 0.759973 0.500000 Ga\n0.759973 0.237978 0.000000 Ga\n0.240027 0.762022 0.000000 Ga\n0.349485 0.186043 0.500000 Se\n0.650515 0.813957 0.500000 Se\n0.813957 0.650515 0.000000 Se\n0.186043 0.349485 0.000000 Se\n0.500000 0.000000 0.832704 Se\n0.000000 0.500000 0.667296 Se\n0.500000 0.000000 0.167296 Se\n0.000000 0.500000 0.332704 Se\n",
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{
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"structure_string": "Zn2 H2 I2 O8\n1.0\n-5.483664 0.000000 0.276311\n-2.741832 5.885242 0.138155\n0.359068 0.000000 -6.411321\nZn H I O\n2 2 2 8\ndirect\n0.548819 0.915868 0.364264 Zn\n0.464688 0.084132 0.864264 Zn\n0.749626 0.120687 0.606034 H\n0.870314 0.879313 0.106034 H\n0.937396 0.368476 0.134653 I\n0.305872 0.631524 0.634653 I\n0.144523 0.077097 0.231020 O\n0.221620 0.922903 0.731020 O\n0.653261 0.331101 0.998668 O\n0.984362 0.668899 0.498668 O\n0.126764 0.367310 0.912681 O\n0.494074 0.632690 0.412681 O\n0.563945 0.136390 0.584680 O\n0.700335 0.863610 0.084680 O\n",
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{
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"volume_molar": 12.29925391369021,
"formula_full": "Pr2 Ga12",
"formula_reduced": "PrGa6",
"formula_anonymous": "AB6",
"energy": -50.73649159,
"energy_per_atom": -3.6240351135714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.73649159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016878,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.522000Z",
"spacegroup": 125
}
]
}