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{
"id": "mp-780246",
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{
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{
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"structure_string": "La6 Cu2 Ge2 Se14\n1.0\n5.395555 -9.345375 0.000000\n5.395555 9.345375 0.000000\n0.000000 0.000000 6.206082\nLa Cu Ge Se\n6 2 2 14\ndirect\n0.226043 0.355379 0.852460 La\n0.870664 0.226043 0.352460 La\n0.355379 0.129336 0.352460 La\n0.644621 0.870664 0.852460 La\n0.129336 0.773957 0.852460 La\n0.773957 0.644621 0.352460 La\n0.000000 0.000000 0.822749 Cu\n0.000000 0.000000 0.322749 Cu\n0.333333 0.666667 0.436730 Ge\n0.666667 0.333333 0.936730 Ge\n0.333333 0.666667 0.056389 Se\n0.666667 0.333333 0.556389 Se\n0.907887 0.160963 0.836739 Se\n0.746924 0.907887 0.336739 Se\n0.160963 0.253076 0.336739 Se\n0.839037 0.746924 0.836739 Se\n0.253076 0.092113 0.836739 Se\n0.092113 0.839037 0.336739 Se\n0.100093 0.519709 0.590478 Se\n0.580384 0.100093 0.090478 Se\n0.519709 0.419616 0.090478 Se\n0.480291 0.580384 0.590478 Se\n0.419616 0.899907 0.590478 Se\n0.899907 0.480291 0.090478 Se\n",
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{
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{
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"created_at": "2022-09-04T14:48:08.800253Z",
"structure_string": "Bi2 I6\n1.0\n12.534295 0.000000 0.000000\n0.000000 4.160430 0.000000\n0.000000 1.969987 7.693160\nBi I\n2 6\ndirect\n0.250000 0.323677 0.954332 Bi\n0.750000 0.676323 0.045668 Bi\n0.589072 0.139218 0.210682 I\n0.089072 0.860782 0.789318 I\n0.410928 0.860782 0.789318 I\n0.910928 0.139218 0.210682 I\n0.250000 0.638781 0.263712 I\n0.750000 0.361219 0.736288 I\n",
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{
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{
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},
{
"id": "mp-972032",
"created_at": "2022-09-04T14:48:08.855667Z",
"structure_string": "Tl2 I6 O18\n1.0\n5.716234 -5.012270 0.000000\n5.716234 5.012270 0.000000\n1.321232 0.000000 7.486823\nTl I O\n2 6 18\ndirect\n0.175652 0.175652 0.175652 Tl\n0.824348 0.824348 0.824348 Tl\n0.716274 0.125073 0.420182 I\n0.420182 0.716274 0.125073 I\n0.125073 0.420182 0.716274 I\n0.283726 0.874927 0.579818 I\n0.579818 0.283726 0.874927 I\n0.874927 0.579818 0.283726 I\n0.782053 0.257317 0.582202 O\n0.582202 0.782053 0.257317 O\n0.257317 0.582202 0.782053 O\n0.217947 0.742683 0.417798 O\n0.417798 0.217947 0.742683 O\n0.742683 0.417798 0.217947 O\n0.686030 0.914505 0.571065 O\n0.571065 0.686030 0.914505 O\n0.914505 0.571065 0.686030 O\n0.313970 0.085495 0.428935 O\n0.428935 0.313970 0.085495 O\n0.085495 0.428935 0.313970 O\n0.932421 0.039871 0.303473 O\n0.303473 0.932421 0.039871 O\n0.039871 0.303473 0.932421 O\n0.067579 0.960129 0.696527 O\n0.696527 0.067579 0.960129 O\n0.960129 0.696527 0.067579 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Tl",
"I",
"O"
],
"chemical_system": "I-O-Tl",
"density": 5.644025890677322,
"density_atomic": 0.06060400567939269,
"volume": 429.01454629162964,
"volume_molar": 9.936869176368193,
"formula_full": "Tl2 I6 O18",
"formula_reduced": "Tl(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -124.98627864,
"energy_per_atom": -4.807164563076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.62027863999998,
"band_gap": 2.1696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.405000Z",
"spacegroup": 148
}
]
}