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{
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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": "Li6 Mn2 Co2 O10\n1.0\n5.024130 0.000000 0.000000\n0.845448 5.065334 0.000000\n2.496742 2.125403 7.012346\nLi Mn Co O\n6 2 2 10\ndirect\n0.300565 0.505824 0.894158 Li\n0.486993 0.500394 0.504714 Li\n0.906126 0.500793 0.691325 Li\n0.096238 0.490976 0.307697 Li\n0.704772 0.499826 0.102183 Li\n0.198511 0.996888 0.600894 Li\n0.002242 0.001373 0.996440 Mn\n0.603169 0.002696 0.794463 Mn\n0.399547 0.007570 0.212451 Co\n0.807168 0.990113 0.408598 Co\n0.048015 0.223494 0.146450 O\n0.256128 0.225138 0.768325 O\n0.666535 0.221309 0.946724 O\n0.822079 0.233287 0.563324 O\n0.461444 0.229794 0.339916 O\n0.562521 0.772374 0.656850 O\n0.761467 0.771551 0.233739 O\n0.141484 0.761619 0.438364 O\n0.344696 0.784619 0.036597 O\n0.930302 0.780361 0.856790 O\n",
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"id": "mp-752890",
"created_at": "2022-09-04T14:47:18.944157Z",
"structure_string": "Li2 Cu4 C4 O14\n1.0\n2.393954 4.177058 -0.019515\n-2.450532 4.167244 -0.016506\n0.017450 0.176362 15.241674\nLi Cu C O\n2 4 4 14\ndirect\n0.001909 0.995771 0.499380 Li\n0.000065 0.004156 0.999905 Li\n0.330755 0.334291 0.864882 Cu\n0.331982 0.337962 0.634605 Cu\n0.663662 0.668562 0.366536 Cu\n0.671722 0.659507 0.136226 Cu\n0.664129 0.669655 0.588693 C\n0.665461 0.669455 0.910550 C\n0.333670 0.331787 0.410556 C\n0.334153 0.329806 0.088904 C\n0.388287 0.925685 0.912790 O\n0.077778 0.609386 0.412538 O\n0.386083 0.688640 0.585812 O\n0.316344 0.606165 0.091017 O\n0.684897 0.926772 0.586926 O\n0.073903 0.312946 0.085548 O\n0.677068 0.679042 0.251195 O\n0.347664 0.308877 0.749730 O\n0.922954 0.691152 0.908107 O\n0.309363 0.076677 0.411372 O\n0.683794 0.392549 0.912890 O\n0.613291 0.308979 0.409854 O\n0.920160 0.392719 0.591127 O\n0.610136 0.072032 0.087896 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 2.9110872446346074,
"density_atomic": 0.07790097022504035,
"volume": 308.08345429676666,
"volume_molar": 7.730508031675649,
"formula_full": "Li2 Cu4 C4 O14",
"formula_reduced": "LiCu2C2O7",
"formula_anonymous": "AB2C2D7",
"energy": -162.12682755,
"energy_per_atom": -6.75528448125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.50882755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.538000Z",
"spacegroup": 2
},
{
"id": "mp-1385224",
"created_at": "2022-09-04T14:47:23.468485Z",
"structure_string": "La2 Zn1 Ni1 O6\n1.0\n4.665961 -2.770321 0.000000\n4.665961 2.770321 0.000000\n3.021139 0.000000 4.507614\nLa Zn Ni O\n2 1 1 6\ndirect\n0.751110 0.751110 0.751110 La\n0.248890 0.248890 0.248890 La\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ni\n0.764820 0.305696 0.172962 O\n0.172962 0.764820 0.305696 O\n0.305696 0.172962 0.764820 O\n0.235180 0.694304 0.827038 O\n0.694304 0.827038 0.235180 O\n0.827038 0.235180 0.694304 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Zn",
"Ni",
"O"
],
"chemical_system": "La-Ni-O-Zn",
"density": 7.0949903002036105,
"density_atomic": 0.0858128027249002,
"volume": 116.53272801330274,
"volume_molar": 7.017764912429043,
"formula_full": "La2 Zn1 Ni1 O6",
"formula_reduced": "La2ZnNiO6",
"formula_anonymous": "ABC2D6",
"energy": -71.98416902999999,
"energy_per_atom": -7.198416902999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.32116903,
"band_gap": 1.0987999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0014762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.735000Z",
"spacegroup": 148
}
]
}