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{
"id": "mp-1097197",
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{
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{
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{
"id": "mp-1097394",
"created_at": "2022-09-04T14:48:15.644719Z",
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{
"id": "mp-1097069",
"created_at": "2022-09-04T14:43:11.214811Z",
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{
"id": "mp-559273",
"created_at": "2022-09-04T14:41:12.126290Z",
"structure_string": "Si24 O48\n1.0\n8.686793 -15.045967 0.000000\n8.686793 15.045967 0.000000\n0.000000 0.000000 13.025810\nSi O\n24 48\ndirect\n0.874165 0.437082 0.166667 Si\n0.836350 0.276142 0.283817 Si\n0.125835 0.562918 0.166667 Si\n0.836350 0.560208 0.049517 Si\n0.620165 0.000000 0.500000 Si\n0.276142 0.439792 0.950483 Si\n0.562918 0.125835 0.500000 Si\n0.439792 0.163650 0.617150 Si\n0.276142 0.836350 0.382850 Si\n0.379835 0.379835 0.833333 Si\n0.163650 0.439792 0.049517 Si\n0.379835 0.000000 0.500000 Si\n0.620165 0.620165 0.833333 Si\n0.000000 0.620165 0.166667 Si\n0.437082 0.562918 0.833333 Si\n0.560208 0.836350 0.617150 Si\n0.437082 0.874165 0.500000 Si\n0.723858 0.560208 0.950483 Si\n0.000000 0.379835 0.166667 Si\n0.439792 0.276142 0.716183 Si\n0.163650 0.723858 0.283817 Si\n0.560208 0.723858 0.716183 Si\n0.723858 0.163650 0.382850 Si\n0.562918 0.437082 0.833333 Si\n0.253568 0.431754 0.076150 O\n0.934564 0.529735 0.232539 O\n0.295847 0.362285 0.907038 O\n0.538241 0.181356 0.581761 O\n0.362285 0.295847 0.759629 O\n0.461759 0.818644 0.581761 O\n0.704153 0.637715 0.907038 O\n0.568246 0.746432 0.590516 O\n0.404828 0.934564 0.565872 O\n0.568246 0.821814 0.742817 O\n0.404828 0.470265 0.767461 O\n0.595172 0.065436 0.565872 O\n0.746432 0.568246 0.076150 O\n0.643114 0.461759 0.915094 O\n0.595172 0.529735 0.767461 O\n0.470265 0.065436 0.434128 O\n0.529735 0.595172 0.899205 O\n0.065436 0.470265 0.232539 O\n0.821814 0.568246 0.923850 O\n0.356886 0.538241 0.915094 O\n0.362285 0.066438 0.573705 O\n0.066438 0.704153 0.240371 O\n0.643114 0.181356 0.418239 O\n0.746432 0.178186 0.257183 O\n0.821814 0.253568 0.409484 O\n0.637715 0.704153 0.759629 O\n0.253568 0.821814 0.257183 O\n0.818644 0.356886 0.248428 O\n0.704153 0.066438 0.426295 O\n0.431754 0.178186 0.742817 O\n0.065436 0.595172 0.100795 O\n0.431754 0.253568 0.590516 O\n0.181356 0.643114 0.248428 O\n0.637715 0.933562 0.573705 O\n0.529735 0.934564 0.434128 O\n0.356886 0.818644 0.418239 O\n0.934564 0.404828 0.100795 O\n0.066438 0.362285 0.092962 O\n0.933562 0.295847 0.240371 O\n0.295847 0.933562 0.426295 O\n0.538241 0.356886 0.751572 O\n0.178186 0.746432 0.409484 O\n0.470265 0.404828 0.899205 O\n0.181356 0.538241 0.084906 O\n0.461759 0.643114 0.751572 O\n0.178186 0.431754 0.923850 O\n0.818644 0.461759 0.084906 O\n0.933562 0.637715 0.092962 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Li1 Ga2 Au1\n1.0\n-5.184788 5.252968 7.412799\n5.184788 -5.252968 7.412799\n5.184788 5.252968 -7.412799\nLi Ga Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.259352 0.259352 Ga\n0.000000 0.740648 0.740648 Ga\n0.000000 0.500000 0.500000 Au\n",
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"id": "mp-1200862",
"created_at": "2022-09-04T14:44:43.957131Z",
"structure_string": "B6 H24 N2\n1.0\n-3.832364 -4.135375 0.000000\n-3.832364 4.135375 0.000000\n0.000000 0.000000 -8.685361\nB H N\n6 24 2\ndirect\n0.104176 0.895824 0.250000 B\n0.895824 0.104176 0.750000 B\n0.289206 0.710794 0.146512 B\n0.710794 0.289206 0.853488 B\n0.289206 0.710794 0.353488 B\n0.710794 0.289206 0.646512 B\n0.860316 0.358379 0.250000 H\n0.358379 0.860316 0.750000 H\n0.139684 0.641621 0.750000 H\n0.641621 0.139684 0.250000 H\n0.606295 0.393705 0.153106 H\n0.393705 0.606295 0.846894 H\n0.606295 0.393705 0.346894 H\n0.393705 0.606295 0.653106 H\n0.211755 0.519005 0.096680 H\n0.519005 0.211755 0.903320 H\n0.211755 0.519005 0.403320 H\n0.519005 0.211755 0.596680 H\n0.788245 0.480995 0.903320 H\n0.480995 0.788245 0.096680 H\n0.788245 0.480995 0.596680 H\n0.480995 0.788245 0.403320 H\n0.148854 0.851146 0.087998 H\n0.851146 0.148854 0.912002 H\n0.148854 0.851146 0.412002 H\n0.851146 0.148854 0.587998 H\n0.892666 0.840413 0.250000 H\n0.840413 0.892666 0.750000 H\n0.107334 0.159587 0.750000 H\n0.159587 0.107334 0.250000 H\n0.678106 0.321894 0.250000 N\n0.321894 0.678106 0.750000 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 0.7061468850254665,
"density_atomic": 0.11623862354656238,
"volume": 275.29575818816863,
"volume_molar": 5.180843145125232,
"formula_full": "B6 H24 N2",
"formula_reduced": "B3H12N",
"formula_anonymous": "AB3C12",
"energy": -143.38020473,
"energy_per_atom": -4.4806313978125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.65820473,
"band_gap": 5.4716000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.159000Z",
"spacegroup": 63
}
]
}