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{
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{
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{
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"structure_string": "Ca4 Al5 Fe1 Si6 H2 O26\n1.0\n5.680030 0.000000 0.000000\n0.000000 8.976313 0.000000\n0.000000 4.388349 9.279069\nCa Al Fe Si H O\n4 5 1 6 2 26\ndirect\n0.500000 0.239811 0.156650 Ca\n0.000000 0.759284 0.846382 Ca\n0.500000 0.390591 0.423011 Ca\n0.000000 0.607983 0.578069 Ca\n0.750149 0.996532 0.001665 Al\n0.249851 0.996532 0.001665 Al\n0.750561 0.000929 0.499560 Al\n0.249439 0.000929 0.499560 Al\n0.000000 0.710911 0.225494 Al\n0.500000 0.290668 0.779152 Fe\n0.000000 0.322406 0.273930 Si\n0.500000 0.685574 0.724531 Si\n0.500000 0.816907 0.315824 Si\n0.000000 0.181385 0.683042 Si\n0.500000 0.660627 0.048799 Si\n0.000000 0.337249 0.953027 Si\n0.000000 0.939477 0.325916 H\n0.500000 0.061330 0.673308 H\n0.500000 0.482346 0.179938 O\n0.000000 0.514844 0.820953 O\n0.737269 0.700627 0.349614 O\n0.231535 0.302326 0.643592 O\n0.768465 0.302326 0.643592 O\n0.262731 0.700627 0.349614 O\n0.746877 0.763219 0.045156 O\n0.244114 0.230785 0.959987 O\n0.755886 0.230785 0.959987 O\n0.253123 0.763219 0.045156 O\n0.000000 0.939796 0.131946 O\n0.500000 0.046221 0.872283 O\n0.000000 0.365834 0.101143 O\n0.500000 0.633068 0.899248 O\n0.000000 0.490382 0.294743 O\n0.500000 0.525534 0.691530 O\n0.500000 0.960346 0.144074 O\n0.000000 0.039833 0.856096 O\n0.500000 0.936688 0.403420 O\n0.000000 0.061697 0.596699 O\n0.000000 0.919224 0.427742 O\n0.500000 0.081875 0.571243 O\n0.765002 0.210379 0.343761 O\n0.262285 0.794260 0.657568 O\n0.737715 0.794260 0.657568 O\n0.234998 0.210379 0.343761 O\n",
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{
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{
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"id": "mp-1223381",
"created_at": "2022-09-04T14:47:18.775787Z",
"structure_string": "Li2 Co2 H24 C6 N12 O15\n1.0\n0.007515 -5.052574 0.018352\n-9.659615 0.014128 0.403942\n0.009974 0.043018 -11.582873\nLi Co H C N O\n2 2 24 6 12 15\ndirect\n0.761947 0.800617 0.186613 Li\n0.262509 0.201496 0.816423 Li\n0.277266 0.268551 0.330876 Co\n0.780021 0.729091 0.671023 Co\n0.062576 0.513117 0.435717 H\n0.553997 0.487372 0.566287 H\n0.119568 0.061519 0.039837 H\n0.625606 0.933502 0.959764 H\n0.081401 0.676598 0.047747 H\n0.600858 0.329669 0.943656 H\n0.910958 0.460076 0.314086 H\n0.423697 0.532139 0.693359 H\n0.866017 0.211076 0.179233 H\n0.365058 0.791397 0.814696 H\n0.102151 0.289347 0.108113 H\n0.594063 0.703244 0.884713 H\n0.956195 0.063622 0.386968 H\n0.468903 0.936926 0.613247 H\n0.215250 0.819274 0.084842 H\n0.714680 0.179993 0.916062 H\n0.028523 0.071171 0.597852 H\n0.529356 0.927707 0.402199 H\n0.186600 0.667089 0.294782 H\n0.700186 0.331018 0.704986 H\n0.815251 0.202577 0.450438 H\n0.317078 0.798897 0.551922 H\n0.394082 0.504041 0.940468 H\n0.588316 0.550284 0.046915 H\n0.380642 0.030715 0.176396 C\n0.885455 0.966480 0.825323 C\n0.358383 0.191140 0.566241 C\n0.858163 0.806911 0.434180 C\n0.481983 0.523572 0.245669 C\n0.990634 0.476545 0.758051 C\n0.248158 0.565753 0.293639 N\n0.769927 0.430079 0.698659 N\n0.067150 0.216509 0.168037 N\n0.565063 0.782103 0.828370 N\n0.093758 0.470888 0.354042 N\n0.598669 0.526147 0.647956 N\n0.162153 0.087018 0.125091 N\n0.668553 0.908314 0.875176 N\n0.994938 0.155381 0.432242 N\n0.499870 0.844426 0.568154 N\n0.123817 0.126333 0.536980 N\n0.623236 0.870274 0.462326 N\n0.478609 0.921883 0.125497 O\n0.987179 0.073592 0.878373 O\n0.468589 0.084420 0.272408 O\n0.969736 0.915291 0.728194 O\n0.556531 0.397257 0.257407 O\n0.057252 0.605433 0.749626 O\n0.615143 0.611004 0.189756 O\n0.124619 0.391049 0.814361 O\n0.456253 0.169695 0.665538 O\n0.954987 0.829418 0.335144 O\n0.468783 0.266525 0.490426 O\n0.969399 0.731073 0.509569 O\n0.041463 0.772859 0.067266 O\n0.549123 0.231405 0.934095 O\n0.578908 0.522897 0.962881 O\n",
"nsites": 61,
"nelements": 6,
"elements": [
"Li",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-Li-N-O",
"density": 1.8684903827674453,
"density_atomic": 0.10791047023573634,
"volume": 565.2834230704598,
"volume_molar": 5.580682529549081,
"formula_full": "Li2 Co2 H24 C6 N12 O15",
"formula_reduced": "Li2Co2H24C6(N4O5)3",
"formula_anonymous": "A2B2C6D12E15F24",
"energy": -380.77862323,
"energy_per_atom": -6.242272511967213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.19762323,
"band_gap": 1.2679999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.756000Z",
"spacegroup": 1
}
]
}