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{
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"structure_string": "B4 H8 O4 F12\n1.0\n7.915736 0.000000 0.000000\n0.000000 5.488395 0.000000\n0.000000 5.292235 7.310963\nB H O F\n4 8 4 12\ndirect\n0.192362 0.107501 0.869613 B\n0.307638 0.107501 0.369613 B\n0.807638 0.892499 0.130387 B\n0.692362 0.892499 0.630387 B\n0.436789 0.191119 0.735068 H\n0.063211 0.191119 0.235068 H\n0.563211 0.808881 0.264932 H\n0.936789 0.808881 0.764932 H\n0.335384 0.503120 0.666597 H\n0.164616 0.503120 0.166597 H\n0.664616 0.496880 0.333403 H\n0.835384 0.496880 0.833403 H\n0.355141 0.285846 0.768927 O\n0.144859 0.285846 0.268927 O\n0.644859 0.714154 0.231073 O\n0.855141 0.714154 0.731073 O\n0.113339 0.271741 0.921127 F\n0.386661 0.271741 0.421127 F\n0.886661 0.728259 0.078873 F\n0.613339 0.728259 0.578873 F\n0.092861 0.079140 0.752252 F\n0.407139 0.079140 0.252252 F\n0.907139 0.920860 0.247748 F\n0.592861 0.920860 0.747748 F\n0.250832 0.825051 0.019626 F\n0.249168 0.825051 0.519626 F\n0.749168 0.174949 0.980374 F\n0.750832 0.174949 0.480374 F\n",
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{
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{
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"structure_string": "Cs2 Hg4 Br10\n1.0\n6.568694 0.000000 0.000000\n0.000000 8.630272 0.000000\n0.000000 3.456841 11.103733\nCs Hg Br\n2 4 10\ndirect\n0.250000 0.528866 0.745832 Cs\n0.750000 0.471134 0.254168 Cs\n0.750000 0.962235 0.859051 Hg\n0.750000 0.871632 0.443835 Hg\n0.250000 0.037765 0.140949 Hg\n0.250000 0.128368 0.556165 Hg\n0.250000 0.987222 0.788038 Br\n0.750000 0.012778 0.211962 Br\n0.250000 0.425586 0.432474 Br\n0.750000 0.241587 0.875311 Br\n0.750000 0.574414 0.567526 Br\n0.750000 0.662972 0.899299 Br\n0.250000 0.758413 0.124689 Br\n0.250000 0.901979 0.438040 Br\n0.250000 0.337028 0.100701 Br\n0.750000 0.098021 0.561960 Br\n",
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{
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{
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{
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{
"id": "mp-1197178",
"created_at": "2022-09-04T14:41:22.808371Z",
"structure_string": "In4 Si4 H44 C12 Br12 N4\n1.0\n11.378365 0.000000 0.000000\n0.000000 9.386194 0.000000\n0.000000 3.654236 13.307010\nIn Si H C Br N\n4 4 44 12 12 4\ndirect\n0.645936 0.973952 0.801685 In\n0.145936 0.026048 0.698315 In\n0.354064 0.026048 0.198315 In\n0.854064 0.973952 0.301686 In\n0.713761 0.650985 0.716292 Si\n0.213761 0.349015 0.783708 Si\n0.286239 0.349015 0.283708 Si\n0.786239 0.650985 0.216292 Si\n0.755638 0.906416 0.645116 H\n0.255638 0.093584 0.854884 H\n0.244362 0.093584 0.354884 H\n0.744362 0.906416 0.145116 H\n0.836022 0.844342 0.745553 H\n0.336022 0.155658 0.754447 H\n0.163978 0.155658 0.254447 H\n0.663978 0.844342 0.245553 H\n0.800776 0.530933 0.883133 H\n0.300776 0.469067 0.616867 H\n0.199224 0.469067 0.116867 H\n0.699224 0.530933 0.383133 H\n0.685575 0.424145 0.852136 H\n0.185575 0.575855 0.647864 H\n0.314425 0.575855 0.147864 H\n0.814425 0.424145 0.352136 H\n0.651032 0.580234 0.896435 H\n0.151032 0.419766 0.603565 H\n0.348968 0.419766 0.103565 H\n0.848968 0.580234 0.396435 H\n0.574207 0.732960 0.574299 H\n0.074207 0.267040 0.925701 H\n0.425793 0.267040 0.425701 H\n0.925793 0.732960 0.074299 H\n0.501185 0.714675 0.691234 H\n0.001185 0.285325 0.808766 H\n0.498815 0.285325 0.308766 H\n0.998815 0.714675 0.191234 H\n0.537743 0.554878 0.651400 H\n0.037743 0.445122 0.848600 H\n0.462257 0.445122 0.348600 H\n0.962257 0.554878 0.151400 H\n0.835024 0.659232 0.564556 H\n0.335024 0.340768 0.935444 H\n0.164976 0.340768 0.435444 H\n0.664976 0.659232 0.064556 H\n0.820671 0.475895 0.642894 H\n0.320671 0.524105 0.857106 H\n0.179329 0.524105 0.357106 H\n0.679329 0.475895 0.142894 H\n0.919940 0.601487 0.676106 H\n0.419940 0.398513 0.823894 H\n0.080060 0.398513 0.323894 H\n0.580060 0.601487 0.176106 H\n0.712677 0.537749 0.849524 C\n0.212677 0.462251 0.650476 C\n0.287323 0.462251 0.150476 C\n0.787323 0.537749 0.349524 C\n0.568223 0.665739 0.652535 C\n0.068223 0.334261 0.847465 C\n0.431777 0.334261 0.347465 C\n0.931777 0.665739 0.152535 C\n0.833401 0.592133 0.642909 C\n0.333401 0.407867 0.857091 C\n0.166599 0.407867 0.357091 C\n0.666599 0.592133 0.142909 C\n0.791152 0.025394 0.926553 Br\n0.291152 0.974606 0.573447 Br\n0.208848 0.974606 0.073447 Br\n0.708848 0.025394 0.426553 Br\n0.467565 0.834366 0.885039 Br\n0.967565 0.165634 0.614961 Br\n0.532435 0.165634 0.114961 Br\n0.032435 0.834366 0.385039 Br\n0.579409 0.204459 0.671739 Br\n0.079409 0.795541 0.828261 Br\n0.420591 0.795541 0.328261 Br\n0.920591 0.204459 0.171739 Br\n0.751850 0.841796 0.718051 N\n0.251850 0.158204 0.781949 N\n0.248150 0.158204 0.281949 N\n0.748150 0.841796 0.218051 N\n",
"nsites": 80,
"nelements": 6,
"elements": [
"In",
"Si",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-In-N-Si",
"density": 2.073907596035287,
"density_atomic": 0.0562911493763523,
"volume": 1421.1825639788356,
"volume_molar": 10.698201807422818,
"formula_full": "In4 Si4 H44 C12 Br12 N4",
"formula_reduced": "InSiH11C3Br3N",
"formula_anonymous": "ABCD3E3F11",
"energy": -386.31077061,
"energy_per_atom": -4.828884632625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.45877061,
"band_gap": 3.4543,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.535000Z",
"spacegroup": 14
}
]
}