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{
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"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.858623 0.000000 0.426900\n-0.056932 5.080048 0.381229\n0.004686 -0.086785 9.753096\nLi Mn Co O\n5 1 2 8\ndirect\n0.623175 0.874042 0.753651 Li\n0.376825 0.125958 0.246349 Li\n0.120499 0.382909 0.759001 Li\n0.879501 0.617091 0.240999 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750180 0.250469 0.499641 Co\n0.249820 0.749531 0.500359 Co\n0.444696 0.833330 0.110608 O\n0.193439 0.068297 0.613122 O\n0.941678 0.287255 0.116644 O\n0.692381 0.564318 0.615239 O\n0.806561 0.931703 0.386878 O\n0.555304 0.166670 0.889392 O\n0.307619 0.435682 0.384761 O\n0.058322 0.712745 0.883356 O\n",
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{
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"structure_string": "Na9 Li1 Fe10 Si20 O60\n1.0\n9.808619 0.000000 0.000000\n-1.644373 10.252673 0.000000\n-1.615594 -1.225061 11.066072\nNa Li Fe Si O\n9 1 10 20 60\ndirect\n0.990663 0.712687 0.981351 Na\n0.809385 0.487381 0.618742 Na\n0.790694 0.912604 0.581341 Na\n0.609500 0.687483 0.218655 Na\n0.390552 0.312631 0.781280 Na\n0.209287 0.087364 0.418637 Na\n0.409287 0.887420 0.818760 Na\n0.190571 0.512432 0.381186 Na\n0.009436 0.287342 0.018725 Na\n0.592746 0.121017 0.185506 Li\n0.870088 0.230852 0.740542 Fe\n0.929663 0.969056 0.859730 Fe\n0.729572 0.168640 0.458628 Fe\n0.670141 0.430630 0.340287 Fe\n0.529544 0.368105 0.059735 Fe\n0.470333 0.631131 0.940712 Fe\n0.329744 0.569016 0.659509 Fe\n0.270442 0.831100 0.540318 Fe\n0.070204 0.030802 0.140397 Fe\n0.129867 0.769155 0.259397 Fe\n0.924336 0.275580 0.268606 Si\n0.860815 0.518636 0.140561 Si\n0.939068 0.681150 0.459466 Si\n0.874729 0.923530 0.330837 Si\n0.738659 0.881665 0.060272 Si\n0.725358 0.476479 0.869305 Si\n0.674096 0.123182 0.932284 Si\n0.660863 0.718751 0.740424 Si\n0.539222 0.081449 0.660054 Si\n0.525360 0.676671 0.469040 Si\n0.474745 0.323584 0.530611 Si\n0.461644 0.919626 0.339167 Si\n0.339605 0.280252 0.259281 Si\n0.326067 0.877203 0.069175 Si\n0.274853 0.523517 0.130730 Si\n0.260843 0.118784 0.940358 Si\n0.125313 0.076422 0.669272 Si\n0.060673 0.318649 0.540337 Si\n0.139102 0.481290 0.859571 Si\n0.074645 0.723589 0.730664 Si\n0.948380 0.155954 0.176207 O\n0.949759 0.408475 0.195957 O\n0.971115 0.064531 0.712702 O\n0.950151 0.664959 0.181005 O\n0.852427 0.043797 0.423796 O\n0.902612 0.291215 0.575866 O\n0.896620 0.908867 0.023987 O\n0.952470 0.701711 0.609408 O\n0.849814 0.534620 0.418862 O\n0.768208 0.261172 0.309251 O\n0.828041 0.135640 0.887962 O\n0.849873 0.791186 0.404340 O\n0.650798 0.241414 0.027183 O\n0.847383 0.497889 0.990597 O\n0.702677 0.491150 0.176152 O\n0.696809 0.108642 0.623535 O\n0.752680 0.901434 0.210006 O\n0.747934 0.356117 0.776624 O\n0.649835 0.735158 0.018993 O\n0.750101 0.608715 0.795776 O\n0.629001 0.335618 0.487240 O\n0.649035 0.991983 0.006769 O\n0.750007 0.865147 0.781026 O\n0.551189 0.066553 0.376830 O\n0.647423 0.698185 0.590402 O\n0.498103 0.304126 0.223413 O\n0.552817 0.102182 0.810134 O\n0.547904 0.556122 0.376367 O\n0.550089 0.809245 0.395557 O\n0.571350 0.463877 0.912818 O\n0.429043 0.535377 0.087503 O\n0.450004 0.191258 0.604133 O\n0.452062 0.443780 0.623355 O\n0.449130 0.900591 0.189531 O\n0.502863 0.691170 0.775992 O\n0.352840 0.301824 0.409241 O\n0.449979 0.935159 0.619149 O\n0.249238 0.134537 0.219063 O\n0.349886 0.008838 0.995139 O\n0.371243 0.664512 0.512514 O\n0.251210 0.391129 0.204285 O\n0.349810 0.265302 0.980762 O\n0.252156 0.643754 0.223469 O\n0.247450 0.098234 0.790384 O\n0.303820 0.891754 0.375717 O\n0.297115 0.508776 0.823978 O\n0.152572 0.501787 0.009543 O\n0.348081 0.756256 0.976780 O\n0.150029 0.208682 0.595652 O\n0.171735 0.864496 0.112718 O\n0.228812 0.735556 0.687310 O\n0.150128 0.464932 0.580843 O\n0.046078 0.298079 0.390324 O\n0.102757 0.091255 0.975887 O\n0.097177 0.708791 0.423941 O\n0.147974 0.956158 0.576548 O\n0.049759 0.334919 0.818968 O\n0.028898 0.935432 0.287493 O\n0.049873 0.591287 0.804189 O\n0.051959 0.843829 0.823373 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Na",
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-Na-O-Si",
"density": 3.4229371254496095,
"density_atomic": 0.08985899082706049,
"volume": 1112.8546968934534,
"volume_molar": 6.7017676301195115,
"formula_full": "Na9 Li1 Fe10 Si20 O60",
"formula_reduced": "Na9LiFe10(SiO3)20",
"formula_anonymous": "AB9C10D20E60",
"energy": -777.01227776,
"energy_per_atom": -7.770122777599999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.23227776,
"band_gap": 2.7449000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.394000Z",
"spacegroup": 1
},
{
"id": "mp-861661",
"created_at": "2022-09-04T14:48:30.028745Z",
"structure_string": "Li1 Pr2 Ru1\n1.0\n0.000000 3.607868 3.607868\n3.607868 0.000000 3.607868\n3.607868 3.607868 0.000000\nLi Pr Ru\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pr",
"Ru"
],
"chemical_system": "Li-Pr-Ru",
"density": 6.891889702290148,
"density_atomic": 0.04258710087434187,
"volume": 93.92515381130214,
"volume_molar": 14.140762428907799,
"formula_full": "Li1 Pr2 Ru1",
"formula_reduced": "LiPr2Ru",
"formula_anonymous": "ABC2",
"energy": -21.20230781,
"energy_per_atom": -5.3005769525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.20230781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.178000Z",
"spacegroup": 225
}
]
}