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{
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{
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"structure_string": "Li4 Fe3 Co1 O8\n1.0\n10.330353 0.016849 0.010581\n8.644222 5.655908 0.010637\n13.809465 4.128587 2.526641\nLi Fe Co O\n4 3 1 8\ndirect\n0.000000 0.000000 0.499999 Li\n0.000000 0.500000 0.499999 Li\n0.500001 0.000000 0.499999 Li\n0.500001 0.500000 0.499999 Li\n0.999997 0.499998 0.000004 Fe\n0.499999 0.000002 0.999999 Fe\n0.499995 0.499998 0.000005 Fe\n0.000000 0.000000 0.000000 Co\n0.000101 0.000088 0.256377 O\n0.000031 0.514239 0.248601 O\n0.514263 0.000020 0.248594 O\n0.999901 0.999912 0.743621 O\n0.485581 0.485562 0.277366 O\n0.999972 0.485763 0.751395 O\n0.485736 0.999981 0.751406 O\n0.514421 0.514436 0.722634 O\n",
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{
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"structure_string": "Li4 Zr4 O10\n1.0\n3.310059 4.555772 0.000000\n-3.310059 4.555772 0.000000\n0.000000 2.918808 7.025811\nLi Zr O\n4 4 10\ndirect\n0.781445 0.184859 0.500718 Li\n0.184859 0.781445 0.000718 Li\n0.815141 0.218555 0.999282 Li\n0.218555 0.815141 0.499282 Li\n0.223001 0.278887 0.620870 Zr\n0.278887 0.223001 0.120870 Zr\n0.721113 0.776999 0.879130 Zr\n0.776999 0.721113 0.379130 Zr\n0.000000 0.500000 0.000000 O\n0.929890 0.639272 0.628340 O\n0.639272 0.929890 0.128340 O\n0.938057 0.061943 0.750000 O\n0.500000 0.500000 0.500000 O\n0.061943 0.938057 0.250000 O\n0.500000 0.500000 0.000000 O\n0.360728 0.070110 0.871660 O\n0.070110 0.360728 0.371660 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Li3 Fe3 Sb1 O8\n1.0\n5.296124 -3.046573 0.000000\n5.296124 3.046573 0.000000\n3.543596 0.000000 4.977295\nLi Fe Sb O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Sb\n0.258957 0.258957 0.258957 O\n0.243332 0.767361 0.767361 O\n0.767361 0.767361 0.243332 O\n0.741043 0.741043 0.741043 O\n0.767361 0.243332 0.767361 O\n0.756668 0.232639 0.232639 O\n0.232639 0.232639 0.756668 O\n0.232639 0.756668 0.232639 O\n",
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{
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{
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"structure_string": "Li8 Ti12 Ni4 O32\n1.0\n-2.985882 5.171617 0.000147\n2.992753 -1.719626 9.754643\n8.971927 5.179862 0.005667\nLi Ti Ni O\n8 12 4 32\ndirect\n0.030207 0.060407 0.150973 Li\n0.280205 0.560404 0.400981 Li\n0.530208 0.060408 0.650979 Li\n0.780211 0.560417 0.900970 Li\n0.219795 0.439596 0.099019 Li\n0.469793 0.939594 0.349026 Li\n0.719789 0.439583 0.599031 Li\n0.969793 0.939592 0.849021 Li\n0.374997 0.249993 0.375006 Ti\n0.624993 0.750004 0.625010 Ti\n0.875004 0.249994 0.874991 Ti\n0.125006 0.750005 0.124994 Ti\n0.875002 0.249992 0.375006 Ti\n0.125011 0.750005 0.625010 Ti\n0.374990 0.249997 0.874988 Ti\n0.625000 0.750005 0.124995 Ti\n0.000005 0.000007 0.500006 Ti\n0.250000 0.500001 0.750000 Ti\n0.499997 0.999993 0.999994 Ti\n0.750000 0.500001 0.250000 Ti\n0.625007 0.250013 0.124978 Ni\n0.874994 0.749989 0.375024 Ni\n0.125006 0.250014 0.624986 Ni\n0.374993 0.749991 0.875015 Ni\n0.065167 0.130351 0.325905 O\n0.315170 0.630352 0.575903 O\n0.565165 0.130352 0.825896 O\n0.815166 0.630350 0.075897 O\n0.184833 0.369648 0.924095 O\n0.434833 0.869650 0.174096 O\n0.684833 0.369649 0.424103 O\n0.934831 0.869647 0.674105 O\n0.177617 0.355248 0.431583 O\n0.427622 0.855255 0.681569 O\n0.677616 0.355245 0.931570 O\n0.927621 0.855251 0.181563 O\n0.291757 0.126978 0.545720 O\n0.541779 0.626988 0.795705 O\n0.791754 0.126979 0.045709 O\n0.041772 0.626983 0.295699 O\n0.835213 0.126978 0.545718 O\n0.085199 0.626987 0.795705 O\n0.335216 0.126979 0.045709 O\n0.585201 0.626983 0.295698 O\n0.414801 0.373013 0.704295 O\n0.664786 0.873018 0.954282 O\n0.914798 0.373018 0.204301 O\n0.164783 0.873021 0.454293 O\n0.958222 0.373012 0.704292 O\n0.208239 0.873019 0.954281 O\n0.458227 0.373017 0.204301 O\n0.708246 0.873022 0.454293 O\n0.072382 0.144746 0.818429 O\n0.322381 0.644752 0.068419 O\n0.572381 0.144749 0.318436 O\n0.822384 0.644755 0.568429 O\n",
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"updated_at": "2021-11-28T01:37:56.589000Z",
"spacegroup": 166
},
{
"id": "mp-756410",
"created_at": "2022-09-04T14:43:52.366818Z",
"structure_string": "Li4 Mn5 Fe1 O12\n1.0\n4.458568 2.598937 0.000000\n-4.458568 2.598937 0.000000\n0.000000 0.009941 10.284587\nLi Mn Fe O\n4 5 1 12\ndirect\n0.845565 0.347084 0.248901 Li\n0.652916 0.154435 0.751099 Li\n0.347084 0.845565 0.248901 Li\n0.154435 0.652916 0.751099 Li\n0.836045 0.163955 0.500000 Mn\n0.336924 0.663076 0.000000 Mn\n0.663076 0.336924 0.000000 Mn\n0.163955 0.836045 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.978767 0.333006 0.893597 O\n0.666994 0.021233 0.106403 O\n0.842477 0.478612 0.607289 O\n0.478612 0.842477 0.607289 O\n0.521388 0.157523 0.392711 O\n0.826121 0.826121 0.408496 O\n0.157523 0.521388 0.392711 O\n0.333006 0.978767 0.893597 O\n0.662284 0.662284 0.904322 O\n0.021233 0.666994 0.106403 O\n0.337716 0.337716 0.095678 O\n0.173879 0.173879 0.591504 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.8338429434131793,
"density_atomic": 0.09230275889039148,
"volume": 238.34607182353844,
"volume_molar": 6.524334518701902,
"formula_full": "Li4 Mn5 Fe1 O12",
"formula_reduced": "Li4Mn5FeO12",
"formula_anonymous": "AB4C5D12",
"energy": -164.58626976,
"energy_per_atom": -7.48119408,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:36:21.148000Z",
"spacegroup": 12
},
{
"id": "mp-756411",
"created_at": "2022-09-04T14:47:08.593911Z",
"structure_string": "Li24 Ni4 O16\n1.0\n-0.000518 -6.524212 4.668905\n6.677494 0.000509 -4.667758\n0.001293 6.523368 4.667743\nLi Ni O\n24 4 16\ndirect\n0.349503 0.249992 0.599512 Li\n0.849524 0.250060 0.099489 Li\n0.150481 0.749992 0.900523 Li\n0.650466 0.750006 0.400519 Li\n0.099633 0.250097 0.349659 Li\n0.599607 0.249963 0.849551 Li\n0.400380 0.750051 0.150451 Li\n0.900323 0.749941 0.650365 Li\n0.123685 0.032072 0.655907 Li\n0.623653 0.032044 0.155894 Li\n0.905162 0.031169 0.873933 Li\n0.405260 0.031213 0.374022 Li\n0.342821 0.468881 0.874043 Li\n0.842801 0.468834 0.374052 Li\n0.123798 0.468005 0.091690 Li\n0.623822 0.467959 0.591638 Li\n0.375818 0.530920 0.406937 Li\n0.875872 0.530805 0.906847 Li\n0.158636 0.532421 0.626107 Li\n0.658474 0.532231 0.126108 Li\n0.593814 0.967765 0.626250 Li\n0.093843 0.967769 0.126305 Li\n0.376020 0.969073 0.844905 Li\n0.875991 0.969075 0.344956 Li\n0.368212 0.250014 0.118203 Ni\n0.632155 0.749985 0.882231 Ni\n0.868400 0.250038 0.618162 Ni\n0.131686 0.750048 0.381839 Ni\n0.363555 0.017248 0.613901 O\n0.863568 0.017283 0.113959 O\n0.597017 0.483307 0.846429 O\n0.097039 0.483495 0.346560 O\n0.903505 0.516547 0.652962 O\n0.403412 0.516546 0.152933 O\n0.136067 0.982750 0.886411 O\n0.636146 0.982816 0.386483 O\n0.350483 0.249138 0.360841 O\n0.850549 0.249195 0.860593 O\n0.111809 0.250751 0.601626 O\n0.611781 0.250795 0.101632 O\n0.148203 0.748953 0.138319 O\n0.648284 0.748738 0.638288 O\n0.389447 0.751222 0.899713 O\n0.889288 0.751148 0.399612 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 2.683581467470703,
"density_atomic": 0.1081740318855941,
"volume": 406.7519647093752,
"volume_molar": 5.5670854224691135,
"formula_full": "Li24 Ni4 O16",
"formula_reduced": "Li6NiO4",
"formula_anonymous": "AB4C6",
"energy": -231.14666182,
"energy_per_atom": -5.253333223181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -209.99066182,
"band_gap": 2.7349,
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"is_magnetic": true,
"total_magnetization": 4.44e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.631000Z",
"spacegroup": 59
}
]
}