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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": "Li16 Fe16 P16 O64\n1.0\n4.976501 8.846929 0.000000\n-4.976501 8.846929 0.000000\n0.000000 6.407228 16.445560\nLi Fe P O\n16 16 16 64\ndirect\n0.495609 0.878664 0.687044 Li\n0.938814 0.369344 0.687027 Li\n0.372923 0.441732 0.184806 Li\n0.369344 0.938814 0.187027 Li\n0.878664 0.495609 0.187044 Li\n0.441732 0.372923 0.684806 Li\n0.759697 0.621516 0.937168 Li\n0.994680 0.873784 0.687050 Li\n0.621516 0.759697 0.437168 Li\n0.258991 0.682464 0.936785 Li\n0.759305 0.122040 0.937205 Li\n0.682464 0.258991 0.436785 Li\n0.873784 0.994680 0.187050 Li\n0.181282 0.259457 0.436665 Li\n0.259457 0.181282 0.936665 Li\n0.122040 0.759305 0.437205 Li\n0.813384 0.744169 0.563137 Fe\n0.130801 0.002367 0.812078 Fe\n0.744135 0.312587 0.062955 Fe\n0.631379 0.058683 0.812656 Fe\n0.626327 0.557348 0.813444 Fe\n0.242638 0.374334 0.061867 Fe\n0.058683 0.631379 0.312656 Fe\n0.503936 0.126172 0.311324 Fe\n0.126172 0.503936 0.811324 Fe\n0.557348 0.626327 0.313444 Fe\n0.246064 0.872625 0.062185 Fe\n0.872625 0.246064 0.562185 Fe\n0.374334 0.242638 0.561867 Fe\n0.002367 0.130801 0.312078 Fe\n0.312587 0.744135 0.562955 Fe\n0.744169 0.813384 0.063137 Fe\n0.435015 0.371767 0.872974 P\n0.562135 0.127707 0.124439 P\n0.938442 0.815514 0.875240 P\n0.184984 0.061754 0.623455 P\n0.872337 0.438449 0.373163 P\n0.564925 0.627148 0.124558 P\n0.062261 0.686452 0.122776 P\n0.935640 0.315526 0.874710 P\n0.815514 0.938442 0.375240 P\n0.315526 0.935640 0.374710 P\n0.127707 0.562135 0.624439 P\n0.061754 0.184984 0.123455 P\n0.438449 0.872337 0.873163 P\n0.686452 0.062261 0.622776 P\n0.627148 0.564925 0.624558 P\n0.371767 0.435015 0.372974 P\n0.446437 0.512271 0.882770 O\n0.363541 0.412394 0.797200 O\n0.323862 0.329144 0.948082 O\n0.670340 0.169650 0.047300 O\n0.395731 0.271078 0.137892 O\n0.082467 0.136113 0.700599 O\n0.821451 0.897495 0.947463 O\n0.956135 0.147217 0.889359 O\n0.101751 0.805443 0.863469 O\n0.637731 0.085540 0.199064 O\n0.169650 0.670340 0.547300 O\n0.009755 0.453594 0.384078 O\n0.453594 0.009755 0.884078 O\n0.107203 0.175567 0.549368 O\n0.190875 0.899239 0.638334 O\n0.956569 0.648040 0.890122 O\n0.728470 0.604016 0.362740 O\n0.271078 0.395731 0.637892 O\n0.868274 0.918321 0.796858 O\n0.141064 0.582556 0.198190 O\n0.819797 0.396683 0.947293 O\n0.693565 0.898909 0.639013 O\n0.855054 0.041546 0.607763 O\n0.603252 0.230987 0.862620 O\n0.671836 0.670103 0.546407 O\n0.417908 0.862345 0.297339 O\n0.549371 0.488944 0.115579 O\n0.644151 0.583381 0.197592 O\n0.396683 0.819797 0.447293 O\n0.670103 0.671836 0.046407 O\n0.989303 0.546496 0.615837 O\n0.862345 0.417908 0.797339 O\n0.147217 0.956135 0.389359 O\n0.582556 0.141064 0.698190 O\n0.512271 0.446437 0.382770 O\n0.172498 0.609323 0.048019 O\n0.488944 0.549371 0.615579 O\n0.353435 0.040099 0.608627 O\n0.324484 0.831523 0.947466 O\n0.412394 0.363541 0.297200 O\n0.897495 0.821451 0.447463 O\n0.175567 0.107203 0.049368 O\n0.609323 0.172498 0.548019 O\n0.546496 0.989303 0.115837 O\n0.831523 0.324484 0.447466 O\n0.769000 0.397454 0.638899 O\n0.230987 0.603252 0.362620 O\n0.918321 0.868274 0.296858 O\n0.085540 0.637731 0.699064 O\n0.604016 0.728470 0.862740 O\n0.136113 0.082467 0.200599 O\n0.098555 0.306885 0.862799 O\n0.917773 0.367617 0.296460 O\n0.041546 0.855054 0.107763 O\n0.898909 0.693565 0.139013 O\n0.397454 0.769000 0.138899 O\n0.583381 0.644151 0.697592 O\n0.899239 0.190875 0.138334 O\n0.040099 0.353435 0.108627 O\n0.306885 0.098555 0.362799 O\n0.648040 0.956569 0.390122 O\n0.329144 0.323862 0.448082 O\n0.805443 0.101751 0.363469 O\n0.367617 0.917773 0.796460 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.89443243175393,
"density_atomic": 0.0773433044047,
"volume": 1448.089150858597,
"volume_molar": 7.786247053124416,
"formula_full": "Li16 Fe16 P16 O64",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -784.88127471,
"energy_per_atom": -7.007868524196428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -704.81727471,
"band_gap": 3.5227000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.7118468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.375000Z",
"spacegroup": 9
},
{
"id": "mp-1188790",
"created_at": "2022-09-04T14:43:14.626389Z",
"structure_string": "Cu2 Sb4 O12\n1.0\n4.744999 0.000000 -0.085043\n0.000000 4.696715 0.000000\n0.008390 0.000000 9.382050\nCu Sb O\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500203 0.509434 0.167992 Sb\n0.000203 0.990566 0.667992 Sb\n0.499797 0.490566 0.832008 Sb\n0.999797 0.009434 0.332008 Sb\n0.685626 0.694780 0.669184 O\n0.185626 0.805220 0.169184 O\n0.314374 0.305220 0.330816 O\n0.814374 0.194780 0.830816 O\n0.183755 0.775526 0.826471 O\n0.683755 0.724474 0.326471 O\n0.816245 0.224474 0.173529 O\n0.316245 0.275526 0.673529 O\n0.181052 0.799770 0.498118 O\n0.681052 0.700230 0.998118 O\n0.818948 0.200230 0.501882 O\n0.318948 0.299770 0.001882 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-O-Sb",
"density": 6.402009923813838,
"density_atomic": 0.08608697916080106,
"volume": 209.0908541044049,
"volume_molar": 6.995414194696389,
"formula_full": "Cu2 Sb4 O12",
"formula_reduced": "Cu(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -113.55192512,
"energy_per_atom": -6.308440284444445,
"energy_above_hull": null,
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"energy_uncorrected": -105.30792512,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0021556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.283000Z",
"spacegroup": 14
},
{
"id": "mp-1196259",
"created_at": "2022-09-04T14:43:14.629029Z",
"structure_string": "Sb4 W20 Br60\n1.0\n9.912876 0.000000 0.000000\n0.275669 15.338856 0.000000\n3.219649 0.514805 19.319368\nSb W Br\n4 20 60\ndirect\n0.649168 0.366581 0.983444 Sb\n0.350832 0.633419 0.016556 Sb\n0.316928 0.070493 0.001818 Sb\n0.683072 0.929507 0.998182 Sb\n0.929676 0.739975 0.788079 W\n0.070324 0.260025 0.211921 W\n0.898896 0.745530 0.655633 W\n0.101104 0.254470 0.344367 W\n0.050854 0.622845 0.701153 W\n0.949146 0.377155 0.298847 W\n0.199742 0.737137 0.749568 W\n0.800258 0.262863 0.250432 W\n0.051785 0.860569 0.702474 W\n0.948215 0.139431 0.297526 W\n0.401569 0.239178 0.750022 W\n0.598431 0.760822 0.249978 W\n0.509906 0.157833 0.636215 W\n0.490094 0.842167 0.363785 W\n0.508431 0.329442 0.636500 W\n0.491569 0.670558 0.363500 W\n0.243004 0.327109 0.675683 W\n0.756996 0.672891 0.324317 W\n0.244091 0.158140 0.676458 W\n0.755909 0.841860 0.323542 W\n0.783806 0.619801 0.740889 Br\n0.216194 0.380199 0.259111 Br\n0.077899 0.611382 0.832172 Br\n0.922101 0.388618 0.167828 Br\n0.081167 0.859074 0.833338 Br\n0.918833 0.140926 0.166662 Br\n0.784857 0.867217 0.740335 Br\n0.215143 0.132783 0.259665 Br\n0.025218 0.632206 0.572294 Br\n0.974782 0.367794 0.427706 Br\n0.310815 0.625977 0.660323 Br\n0.689185 0.374023 0.339677 Br\n0.312233 0.854943 0.663571 Br\n0.687767 0.145057 0.336429 Br\n0.026028 0.862591 0.573737 Br\n0.973972 0.137409 0.426263 Br\n0.765615 0.740994 0.905943 Br\n0.234385 0.259006 0.094057 Br\n0.688416 0.748568 0.597319 Br\n0.311584 0.251432 0.402681 Br\n0.038462 0.446577 0.700346 Br\n0.961538 0.553423 0.299654 Br\n0.401915 0.727671 0.815151 Br\n0.598085 0.272329 0.184849 Br\n0.042006 0.038412 0.703320 Br\n0.957994 0.961588 0.296680 Br\n0.669868 0.239874 0.709578 Br\n0.330132 0.760126 0.290422 Br\n0.393639 0.411344 0.749873 Br\n0.606361 0.588656 0.250127 Br\n0.131485 0.240612 0.788588 Br\n0.868515 0.759388 0.211412 Br\n0.398548 0.066500 0.748921 Br\n0.601452 0.933500 0.251079 Br\n0.605912 0.247299 0.526987 Br\n0.394088 0.752701 0.473013 Br\n0.347280 0.408545 0.563358 Br\n0.652720 0.591455 0.436642 Br\n0.086572 0.245840 0.606247 Br\n0.913428 0.754160 0.393753 Br\n0.350458 0.084817 0.563981 Br\n0.649542 0.915183 0.436019 Br\n0.435561 0.232226 0.878367 Br\n0.564439 0.767774 0.121633 Br\n0.698660 0.043652 0.611558 Br\n0.301340 0.956348 0.388442 Br\n0.690493 0.445871 0.612435 Br\n0.309507 0.554129 0.387565 Br\n0.715182 0.424542 0.859174 Br\n0.284818 0.575458 0.140826 Br\n0.681371 0.508614 0.044181 Br\n0.318629 0.491386 0.955819 Br\n0.879247 0.295665 0.993044 Br\n0.120753 0.704335 0.006956 Br\n0.393386 0.932093 0.929335 Br\n0.606614 0.067907 0.070665 Br\n0.102494 0.089465 0.945841 Br\n0.897506 0.910535 0.054159 Br\n0.223734 0.978842 0.111461 Br\n0.776266 0.021158 0.888539 Br\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Sb",
"W",
"Br"
],
"chemical_system": "Br-Sb-W",
"density": 5.06382250966491,
"density_atomic": 0.028595238751845786,
"volume": 2937.551972514232,
"volume_molar": 21.05994222416233,
"formula_full": "Sb4 W20 Br60",
"formula_reduced": "Sb(WBr3)5",
"formula_anonymous": "AB5C15",
"energy": -448.8402746,
"energy_per_atom": -5.343336602380952,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -416.8002746,
"band_gap": 1.0793,
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"is_magnetic": false,
"total_magnetization": 0.0738939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.590000Z",
"spacegroup": 2
}
]
}