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{
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{
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{
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"structure_string": "Li4 Ti3 Co5 O16\n1.0\n2.902018 4.937116 0.000000\n-2.902018 4.937116 0.000000\n0.000000 0.059036 9.309858\nLi Ti Co O\n4 3 5 16\ndirect\n0.671100 0.671100 0.888427 Li\n0.987985 0.987985 0.994689 Li\n0.993914 0.993914 0.499110 Li\n0.337168 0.337168 0.395715 Li\n0.832908 0.339138 0.212011 Ti\n0.339138 0.832908 0.212011 Ti\n0.170483 0.170483 0.712701 Ti\n0.667174 0.667174 0.484777 Co\n0.826596 0.826596 0.214071 Co\n0.336319 0.336319 0.979143 Co\n0.661870 0.166971 0.708931 Co\n0.166971 0.661870 0.708931 Co\n0.828654 0.335882 0.602833 O\n0.524189 0.524189 0.345268 O\n0.665303 0.665303 0.097757 O\n0.995341 0.995341 0.310692 O\n0.994201 0.994201 0.807239 O\n0.335882 0.828654 0.602833 O\n0.958268 0.526540 0.346799 O\n0.526540 0.958268 0.346799 O\n0.170811 0.170811 0.100815 O\n0.833289 0.833289 0.608329 O\n0.484660 0.044923 0.843195 O\n0.044923 0.484660 0.843195 O\n0.337415 0.337415 0.601996 O\n0.664908 0.171593 0.102505 O\n0.479519 0.479519 0.833144 O\n0.171593 0.664908 0.102505 O\n",
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{
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"structure_string": "Na4 Zr4 Cu4 Se12\n1.0\n3.861000 0.000000 0.000000\n0.000000 10.367780 0.000000\n0.000000 0.000000 13.756653\nNa Zr Cu Se\n4 4 4 12\ndirect\n0.250000 0.043920 0.228219 Na\n0.750000 0.956080 0.771781 Na\n0.750000 0.543920 0.271781 Na\n0.250000 0.456080 0.728219 Na\n0.250000 0.321673 0.010591 Zr\n0.750000 0.678327 0.989409 Zr\n0.750000 0.821673 0.489409 Zr\n0.250000 0.178327 0.510591 Zr\n0.250000 0.591889 0.491644 Cu\n0.750000 0.408111 0.508356 Cu\n0.750000 0.091889 0.008356 Cu\n0.250000 0.908111 0.991644 Cu\n0.250000 0.564596 0.102921 Se\n0.750000 0.435404 0.897079 Se\n0.750000 0.064596 0.397079 Se\n0.250000 0.935404 0.602921 Se\n0.250000 0.382062 0.395670 Se\n0.750000 0.617938 0.604330 Se\n0.750000 0.882062 0.104330 Se\n0.250000 0.117938 0.895670 Se\n0.250000 0.752509 0.361901 Se\n0.750000 0.247491 0.638099 Se\n0.750000 0.252509 0.138099 Se\n0.250000 0.747491 0.861901 Se\n",
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{
"id": "mp-1102849",
"created_at": "2022-09-04T14:43:22.764119Z",
"structure_string": "Ba2 Er2 Ag2 Se6\n1.0\n2.149202 -7.187088 0.000000\n2.149202 7.187088 0.000000\n0.000000 0.000000 10.754841\nBa Er Ag Se\n2 2 2 6\ndirect\n0.251433 0.748567 0.250000 Ba\n0.748567 0.251433 0.750000 Ba\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.533404 0.466596 0.250000 Ag\n0.466596 0.533404 0.750000 Ag\n0.634926 0.365074 0.453004 Se\n0.365074 0.634926 0.546996 Se\n0.634926 0.365074 0.046996 Se\n0.365074 0.634926 0.953004 Se\n0.922702 0.077298 0.250000 Se\n0.077298 0.922702 0.750000 Se\n",
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{
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{
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{
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"id": "mp-759240",
"created_at": "2022-09-04T14:43:23.001314Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.593530 0.000000 0.000000\n0.132203 5.646243 0.000000\n0.061873 0.088457 15.308161\nMn O F\n12 14 10\ndirect\n0.030542 0.160037 0.412196 Mn\n0.996141 0.843596 0.242195 Mn\n0.004405 0.154597 0.075349 Mn\n0.015180 0.168890 0.750776 Mn\n0.017038 0.824755 0.577112 Mn\n0.045958 0.845011 0.912885 Mn\n0.512171 0.373627 0.585938 Mn\n0.482718 0.354714 0.925048 Mn\n0.506497 0.345859 0.257527 Mn\n0.498788 0.650781 0.086820 Mn\n0.497970 0.637702 0.423331 Mn\n0.483290 0.634596 0.751030 Mn\n0.214117 0.112662 0.300406 O\n0.232484 0.119088 0.969742 O\n0.214390 0.884870 0.133332 O\n0.236230 0.886348 0.467694 O\n0.235083 0.882198 0.804631 O\n0.284251 0.400561 0.480650 O\n0.276632 0.606295 0.643807 O\n0.281096 0.394960 0.813379 O\n0.275020 0.611250 0.976913 O\n0.718191 0.381377 0.028164 O\n0.710999 0.615115 0.197251 O\n0.724520 0.383491 0.364162 O\n0.721375 0.615810 0.526836 O\n0.726035 0.392833 0.693583 O\n0.252009 0.117064 0.633342 F\n0.250954 0.382765 0.152538 F\n0.248878 0.616656 0.318591 F\n0.739938 0.616356 0.858851 F\n0.746680 0.114169 0.179425 F\n0.778213 0.129325 0.527795 F\n0.747905 0.871329 0.357786 F\n0.775175 0.870651 0.013093 F\n0.755157 0.117119 0.865062 F\n0.763969 0.883541 0.692763 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.488628235166002,
"density_atomic": 0.09067203384111479,
"volume": 397.0353203180932,
"volume_molar": 6.641673849020127,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.94651635,
"energy_per_atom": -7.720736565277779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.69251635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.474000Z",
"spacegroup": 1
}
]
}