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{
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{
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{
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{
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{
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{
"id": "mp-1176674",
"created_at": "2022-09-04T14:47:15.898162Z",
"structure_string": "Li3 Mn6 B6 O18\n1.0\n5.306175 0.000000 0.000000\n0.321101 6.065138 0.000000\n2.286127 1.239482 11.535769\nLi Mn B O\n3 6 6 18\ndirect\n0.856362 0.129419 0.467029 Li\n0.192892 0.459866 0.799805 Li\n0.806314 0.534413 0.197959 Li\n0.015457 0.033557 0.786797 Mn\n0.648418 0.628458 0.880313 Mn\n0.313815 0.293494 0.546845 Mn\n0.686746 0.701686 0.453627 Mn\n0.357153 0.368465 0.116057 Mn\n0.983656 0.959861 0.211090 Mn\n0.742394 0.411762 0.664916 B\n0.076203 0.728800 0.995643 B\n0.411406 0.084961 0.330919 B\n0.586870 0.929395 0.670949 B\n0.925230 0.268983 0.002356 B\n0.257014 0.579369 0.335241 B\n0.682291 0.356165 0.986931 O\n0.103461 0.204502 0.914233 O\n0.992131 0.356646 0.681091 O\n0.554081 0.483531 0.750355 O\n0.679898 0.381550 0.556696 O\n0.013067 0.714460 0.885735 O\n0.659986 0.022849 0.347838 O\n0.640075 0.910975 0.784324 O\n0.221162 0.144825 0.420843 O\n0.767590 0.876259 0.579873 O\n0.343275 0.076776 0.222727 O\n0.346904 0.026448 0.656560 O\n0.979030 0.271789 0.115265 O\n0.312614 0.578536 0.447503 O\n0.446858 0.519401 0.247942 O\n0.010683 0.652139 0.315851 O\n0.897042 0.792710 0.085240 O\n0.322657 0.653203 0.008187 O\n",
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{
"id": "mp-1030894",
"created_at": "2022-09-04T14:47:15.922561Z",
"structure_string": "Li1 La1 Mg6 O8\n1.0\n8.944418 0.000000 0.000000\n0.000000 4.461219 0.000000\n0.000000 0.000000 4.461219\nLi La Mg O\n1 1 6 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267066 0.000000 0.500000 Mg\n0.732934 0.000000 0.500000 Mg\n0.267066 0.500000 0.000000 Mg\n0.732934 0.500000 0.000000 Mg\n0.265466 0.000000 0.000000 O\n0.734534 0.000000 0.000000 O\n0.272599 0.500000 0.500000 O\n0.727401 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Li1 La1 Mg6 O8",
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{
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"structure_string": "Ce3 Mg2 Rh4\n1.0\n3.901070 -6.070914 0.000000\n3.901070 6.070914 0.000000\n0.000000 0.000000 3.913316\nCe Mg Rh\n3 2 4\ndirect\n0.423206 0.423206 0.000000 Ce\n0.614505 0.963706 0.000000 Ce\n0.963706 0.614505 0.000000 Ce\n0.257210 0.999441 0.500000 Mg\n0.999441 0.257210 0.500000 Mg\n0.307966 0.644081 0.500000 Rh\n0.644081 0.307966 0.500000 Rh\n0.029467 0.029467 0.000000 Rh\n0.760319 0.760319 0.500000 Rh\n",
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"id": "mp-1190412",
"created_at": "2022-09-04T14:47:16.230416Z",
"structure_string": "Rb2 Li2 C8 N12\n1.0\n7.544385 0.000000 0.000000\n0.000000 7.544385 0.000000\n-3.772193 -3.772193 7.087388\nRb Li C N\n2 2 8 12\ndirect\n0.250000 0.250000 0.500000 Rb\n0.750000 0.750000 0.500000 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.727956 0.610092 0.838048 C\n0.110092 0.227956 0.838048 C\n0.610092 0.110092 0.838048 C\n0.227956 0.727956 0.838048 C\n0.272044 0.389908 0.161952 C\n0.889908 0.772044 0.161952 C\n0.389908 0.889908 0.161952 C\n0.772044 0.272044 0.161952 C\n0.752719 0.747281 0.000000 N\n0.247281 0.252719 0.000000 N\n0.747281 0.247281 0.000000 N\n0.252719 0.752719 0.000000 N\n0.692521 0.491014 0.683535 N\n0.991014 0.192521 0.683535 N\n0.491014 0.991014 0.683535 N\n0.192521 0.692521 0.683535 N\n0.307479 0.508986 0.316465 N\n0.008986 0.807479 0.316465 N\n0.508986 0.008986 0.316465 N\n0.807479 0.307479 0.316465 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Li",
"C",
"N"
],
"chemical_system": "C-Li-N-Rb",
"density": 1.848186018738568,
"density_atomic": 0.05949457232391004,
"volume": 403.3981431001015,
"volume_molar": 10.122168333630976,
"formula_full": "Rb2 Li2 C8 N12",
"formula_reduced": "RbLi(C2N3)2",
"formula_anonymous": "ABC4D6",
"energy": -186.34323923,
"energy_per_atom": -7.764301634583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.01123923,
"band_gap": 4.4793,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.909000Z",
"spacegroup": 140
}
]
}