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{
"id": "mp-753997",
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"structure_string": "Li8 Mn2 F14\n1.0\n4.481640 6.249411 0.000000\n-4.481640 6.249411 0.000000\n0.000000 1.273514 5.262039\nLi Mn F\n8 2 14\ndirect\n0.761138 0.942309 0.330386 Li\n0.942309 0.761138 0.830386 Li\n0.693969 0.579493 0.258140 Li\n0.579493 0.693969 0.758140 Li\n0.420507 0.306031 0.241860 Li\n0.306031 0.420507 0.741860 Li\n0.057691 0.238862 0.169614 Li\n0.238862 0.057691 0.669614 Li\n0.239646 0.760354 0.250000 Mn\n0.760354 0.239646 0.750000 Mn\n0.994486 0.813333 0.142393 F\n0.813333 0.994486 0.642393 F\n0.616597 0.785584 0.421017 F\n0.785584 0.616597 0.921017 F\n0.840804 0.336593 0.418760 F\n0.336593 0.840804 0.918760 F\n0.451390 0.548610 0.250000 F\n0.548610 0.451390 0.750000 F\n0.663407 0.159196 0.081240 F\n0.159196 0.663407 0.581240 F\n0.214416 0.383403 0.078983 F\n0.383403 0.214416 0.578983 F\n0.186667 0.005514 0.357607 F\n0.005514 0.186667 0.857607 F\n",
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{
"id": "mp-753998",
"created_at": "2022-09-04T14:41:51.688644Z",
"structure_string": "Li2 Mn3 Fe3 O12\n1.0\n5.109976 0.000000 0.000000\n1.732835 5.808882 0.000000\n1.733325 1.487055 7.647446\nLi Mn Fe O\n2 3 3 12\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.002314 0.662709 0.332904 Mn\n0.997686 0.337291 0.667096 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Fe\n0.502485 0.168171 0.836612 Fe\n0.497515 0.831829 0.163388 Fe\n0.761526 0.638936 0.557945 O\n0.273362 0.787473 0.404251 O\n0.748712 0.527220 0.272966 O\n0.726638 0.212527 0.595749 O\n0.214529 0.694482 0.099990 O\n0.238474 0.361064 0.442055 O\n0.785471 0.305518 0.900010 O\n0.779370 0.960799 0.237667 O\n0.251288 0.472780 0.727034 O\n0.247220 0.140027 0.064142 O\n0.752780 0.859973 0.935858 O\n0.220630 0.039201 0.762333 O\n",
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"formula_full": "Li2 Mn3 Fe3 O12",
"formula_reduced": "Li2Mn3(FeO4)3",
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{
"id": "mp-753999",
"created_at": "2022-09-04T14:45:55.261226Z",
"structure_string": "Li2 Cr4 P4 O16\n1.0\n8.098250 0.000000 0.000000\n0.000000 5.159061 0.000000\n0.000000 4.955395 9.296461\nLi Cr P O\n2 4 4 16\ndirect\n0.804010 0.959822 0.103439 Li\n0.195990 0.959822 0.603439 Li\n0.416947 0.038088 0.977064 Cr\n0.583053 0.038088 0.477064 Cr\n0.913650 0.483661 0.529408 Cr\n0.086350 0.483661 0.029408 Cr\n0.476562 0.291276 0.145043 P\n0.523438 0.291276 0.645043 P\n0.957336 0.082259 0.358353 P\n0.042664 0.082259 0.858353 P\n0.308819 0.260902 0.072546 O\n0.403086 0.190541 0.559259 O\n0.466965 0.069793 0.305023 O\n0.494960 0.603774 0.618813 O\n0.505040 0.603774 0.118813 O\n0.533035 0.069793 0.805023 O\n0.596914 0.190541 0.059259 O\n0.691181 0.260902 0.572546 O\n0.788728 0.902790 0.421429 O\n0.919728 0.845025 0.964751 O\n0.967018 0.133953 0.200134 O\n0.038142 0.375327 0.864238 O\n0.961858 0.375327 0.364238 O\n0.032982 0.133953 0.700134 O\n0.080272 0.845025 0.464751 O\n0.211272 0.902790 0.921429 O\n",
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{
"id": "mp-754",
"created_at": "2022-09-04T14:39:49.431894Z",
"structure_string": "Te8 Rh4\n1.0\n6.541972 0.000000 0.000000\n0.000000 6.541972 0.000000\n0.000000 0.000000 6.541972\nTe Rh\n8 4\ndirect\n0.132038 0.867962 0.367962 Te\n0.867962 0.367962 0.132038 Te\n0.367962 0.132038 0.867962 Te\n0.632038 0.632038 0.632038 Te\n0.867962 0.132038 0.632038 Te\n0.132038 0.632038 0.867962 Te\n0.632038 0.867962 0.132038 Te\n0.367962 0.367962 0.367962 Te\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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"elements": [
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"formula_full": "Te8 Rh4",
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"formula_anonymous": "AB2",
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{
"id": "mp-7540",
"created_at": "2022-09-04T14:45:57.205474Z",
"structure_string": "Cu6 P2\n1.0\n2.027393 -3.511548 0.000000\n2.027393 3.511548 0.000000\n0.000000 0.000000 7.151224\nCu P\n6 2\ndirect\n0.333333 0.666667 0.586633 Cu\n0.666667 0.333333 0.413367 Cu\n0.333333 0.666667 0.937903 Cu\n0.666667 0.333333 0.062097 Cu\n0.000000 0.000000 0.779697 Cu\n0.000000 0.000000 0.220303 Cu\n0.666667 0.333333 0.737882 P\n0.333333 0.666667 0.262118 P\n",
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{
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"created_at": "2022-09-04T14:39:28.582476Z",
"structure_string": "Li4 V2 F10\n1.0\n2.559711 5.190988 0.000000\n-2.559711 5.190988 0.000000\n0.000000 2.663383 6.799168\nLi V F\n4 2 10\ndirect\n0.653853 0.629896 0.755722 Li\n0.629896 0.653853 0.255722 Li\n0.370104 0.346147 0.744278 Li\n0.346147 0.370104 0.244278 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.814317 0.185683 0.250000 F\n0.761914 0.405685 0.544465 F\n0.970766 0.669852 0.147526 F\n0.669852 0.970766 0.647526 F\n0.405685 0.761914 0.044465 F\n0.185683 0.814317 0.750000 F\n0.594315 0.238086 0.955535 F\n0.330148 0.029234 0.352474 F\n0.029234 0.330148 0.852474 F\n0.238086 0.594315 0.455535 F\n",
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"density": 2.9374555726710985,
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"volume": 180.68692526676824,
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"formula_full": "Li4 V2 F10",
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{
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"structure_string": "V2 O2 F2\n1.0\n4.765546 0.046100 0.000002\n-0.465082 4.743006 -0.000002\n0.000001 -0.000001 3.083181\nV O F\n2 2 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.299737 0.299737 0.000000 O\n0.700263 0.700263 0.000000 O\n0.195820 0.804180 0.499999 F\n0.804180 0.195820 0.500001 F\n",
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{
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"structure_string": "Co3 Sb1 P4 O16\n1.0\n5.983974 0.000000 0.000000\n0.000000 4.904203 0.000000\n0.000000 0.028500 9.969335\nCo Sb P O\n3 1 4 16\ndirect\n0.000000 0.030276 0.267260 Co\n0.000000 0.453536 0.778790 Co\n0.500000 0.548482 0.234777 Co\n0.500000 0.959291 0.715772 Sb\n0.500000 0.095235 0.397325 P\n0.500000 0.387337 0.904806 P\n0.000000 0.597193 0.102402 P\n0.000000 0.926660 0.587584 P\n0.500000 0.188586 0.556468 O\n0.294619 0.237115 0.334387 O\n0.705381 0.237115 0.334387 O\n0.000000 0.228465 0.615516 O\n0.000000 0.287031 0.128561 O\n0.303115 0.232659 0.826627 O\n0.696885 0.232659 0.826627 O\n0.500000 0.346694 0.052574 O\n0.000000 0.642235 0.950226 O\n0.798441 0.745770 0.171129 O\n0.201559 0.745770 0.171129 O\n0.500000 0.699935 0.869544 O\n0.500000 0.787304 0.398629 O\n0.796988 0.773291 0.666874 O\n0.203012 0.773291 0.666874 O\n0.000000 0.844069 0.441730 O\n",
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{
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"formula_full": "W2 O2 F8",
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"formula_anonymous": "ABC4",
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"spacegroup": 2
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{
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"structure_string": "Tm4 H4 O8\n1.0\n3.479274 0.000000 0.000000\n0.000000 4.904819 0.000000\n0.000000 0.000000 10.960995\nTm H O\n4 4 8\ndirect\n0.250000 0.067634 0.855270 Tm\n0.250000 0.432366 0.355270 Tm\n0.750000 0.567634 0.644730 Tm\n0.750000 0.932366 0.144730 Tm\n0.250000 0.108339 0.588553 H\n0.250000 0.391661 0.088553 H\n0.750000 0.608339 0.911447 H\n0.750000 0.891661 0.411447 H\n0.250000 0.198625 0.059219 O\n0.750000 0.187064 0.307196 O\n0.750000 0.312936 0.807196 O\n0.250000 0.301375 0.559219 O\n0.750000 0.698625 0.440781 O\n0.250000 0.687064 0.192804 O\n0.250000 0.812936 0.692804 O\n0.750000 0.801375 0.940781 O\n",
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{
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"structure_string": "Mg2 C4 O8\n1.0\n5.119908 0.000000 0.000000\n0.000000 5.427243 0.000000\n0.000000 3.122662 5.284892\nMg C O\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.622726 0.456353 0.585897 C\n0.122726 0.543647 0.914103 C\n0.877274 0.456353 0.085897 C\n0.377274 0.543647 0.414103 C\n0.722332 0.646074 0.619728 O\n0.705360 0.200134 0.679017 O\n0.222332 0.353926 0.880272 O\n0.205360 0.799866 0.820983 O\n0.794640 0.200134 0.179017 O\n0.777668 0.646074 0.119728 O\n0.294640 0.799866 0.320983 O\n0.277668 0.353926 0.380272 O\n",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.851000Z",
"spacegroup": 14
},
{
"id": "mp-754006",
"created_at": "2022-09-04T14:46:30.053514Z",
"structure_string": "Li8 Al2 Cr6 O16\n1.0\n1.464722 0.845663 4.856510\n7.334092 4.234340 -4.860773\n-2.925588 5.067272 0.000004\nLi Al Cr O\n8 2 6 16\ndirect\n0.499942 0.499066 0.000197 Li\n0.999965 0.999056 0.500181 Li\n0.000059 0.000936 0.000197 Li\n0.500038 0.500946 0.500181 Li\n0.250002 0.250000 0.247501 Li\n0.749999 0.750000 0.747509 Li\n0.250001 0.249999 0.752198 Li\n0.749999 0.750001 0.252196 Li\n0.750001 0.249999 0.998763 Al\n0.249999 0.749999 0.498725 Al\n0.250002 0.750000 0.998496 Cr\n0.998706 0.499025 0.251522 Cr\n0.501267 0.000977 0.251533 Cr\n0.749991 0.250003 0.498523 Cr\n0.498727 0.999030 0.751529 Cr\n0.001271 0.500972 0.751516 Cr\n0.391837 0.121656 0.501837 O\n0.891832 0.621644 0.001817 O\n0.108171 0.378344 0.501827 O\n0.608169 0.878354 0.001822 O\n0.405988 0.126343 0.000416 O\n0.905964 0.626336 0.500405 O\n0.094018 0.373656 0.000417 O\n0.594038 0.873662 0.500402 O\n0.851886 0.132319 0.757784 O\n0.351863 0.632315 0.257731 O\n0.855403 0.133001 0.239844 O\n0.355380 0.632998 0.739793 O\n0.644602 0.366995 0.239838 O\n0.144623 0.867003 0.739792 O\n0.648114 0.367681 0.757779 O\n0.148140 0.867684 0.257730 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-Li-O",
"density": 3.895889939772531,
"density_atomic": 0.11082178348974152,
"volume": 288.7518950907531,
"volume_molar": 5.4340767404789645,
"formula_full": "Li8 Al2 Cr6 O16",
"formula_reduced": "Li4AlCr3O8",
"formula_anonymous": "AB3C4D8",
"energy": -242.03880105,
"energy_per_atom": -7.5637125328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.05280105,
"band_gap": 3.1048,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.380000Z",
"spacegroup": 12
}
]
}