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"structure_string": "Cr3 Co5 O16\n1.0\n2.880431 4.954675 0.000000\n-2.880431 4.954675 0.000000\n0.000000 0.000166 8.610896\nCr Co O\n3 5 16\ndirect\n0.672280 0.168452 0.797670 Cr\n0.168452 0.672280 0.797670 Cr\n0.838498 0.838498 0.299229 Cr\n0.329265 0.329265 0.512925 Co\n0.173067 0.173067 0.786666 Co\n0.664769 0.664769 0.018365 Co\n0.831433 0.339846 0.291958 Co\n0.339846 0.831433 0.291958 Co\n0.662248 0.167353 0.394713 O\n0.471468 0.471468 0.656289 O\n0.327659 0.327659 0.905484 O\n0.008799 0.008799 0.682609 O\n0.008652 0.008652 0.183774 O\n0.167353 0.662248 0.394713 O\n0.473380 0.044365 0.655360 O\n0.044365 0.473380 0.655360 O\n0.824891 0.824891 0.891253 O\n0.168290 0.168290 0.396755 O\n0.951960 0.521729 0.158538 O\n0.521729 0.951960 0.158538 O\n0.660457 0.660457 0.402030 O\n0.827937 0.340258 0.897713 O\n0.521117 0.521117 0.161233 O\n0.340258 0.827937 0.897713 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Cr-O",
"density": 4.774184514890739,
"density_atomic": 0.09764730317223153,
"volume": 245.78251749224967,
"volume_molar": 6.167237152856207,
"formula_full": "Cr3 Co5 O16",
"formula_reduced": "Cr3Co5O16",
"formula_anonymous": "A3B5C16",
"energy": -176.21118087,
"energy_per_atom": -7.342132536249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.03218087,
"band_gap": 0.0,
"is_gap_direct": false,
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"updated_at": "2021-11-28T01:38:23.294000Z",
"spacegroup": 8
},
{
"id": "mp-756556",
"created_at": "2022-09-04T14:40:04.835057Z",
"structure_string": "Mn3 Nb2 Cr3 O16\n1.0\n2.923558 5.077121 0.000000\n-2.923558 5.077121 0.000000\n0.000000 0.074712 9.310791\nMn Nb Cr O\n3 2 3 16\ndirect\n0.829607 0.829607 0.212601 Mn\n0.167707 0.661987 0.714824 Mn\n0.661987 0.167707 0.714824 Mn\n0.665542 0.665542 0.498475 Nb\n0.331481 0.331481 0.998548 Nb\n0.339859 0.827963 0.217076 Cr\n0.827963 0.339859 0.217076 Cr\n0.168329 0.168329 0.714939 Cr\n0.331397 0.832687 0.600105 O\n0.521171 0.521171 0.338131 O\n0.668773 0.668773 0.107592 O\n0.999897 0.999897 0.301927 O\n0.996218 0.996218 0.810176 O\n0.832687 0.331397 0.600105 O\n0.524983 0.959127 0.332317 O\n0.959127 0.524983 0.332317 O\n0.166430 0.166430 0.098902 O\n0.834051 0.834051 0.601155 O\n0.042017 0.485026 0.832600 O\n0.485026 0.042017 0.832600 O\n0.337033 0.337033 0.609129 O\n0.165860 0.664757 0.100626 O\n0.480597 0.480597 0.829697 O\n0.664757 0.165860 0.100626 O\n",
"nsites": 24,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mn-Nb-O",
"density": 4.581453499449934,
"density_atomic": 0.08682912808249192,
"volume": 276.4049407152727,
"volume_molar": 6.935622748945114,
"formula_full": "Mn3 Nb2 Cr3 O16",
"formula_reduced": "Mn3Nb2Cr3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -209.5594695,
"energy_per_atom": -8.7316445625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -187.5664695,
"band_gap": 0.2024000000000001,
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"total_magnetization": 17.0016903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.635000Z",
"spacegroup": 8
},
{
"id": "mp-756557",
"created_at": "2022-09-04T14:40:29.316711Z",
"structure_string": "Li1 Y4 Ti4 S4 O10\n1.0\n11.303408 2.732376 0.000000\n-11.303408 2.732376 0.000000\n0.000000 0.084598 5.464714\nLi Y Ti S O\n1 4 4 4 10\ndirect\n0.500000 0.500000 0.000000 Li\n0.914569 0.582852 0.751499 Y\n0.582852 0.914569 0.751499 Y\n0.417148 0.085431 0.248501 Y\n0.085431 0.417148 0.248501 Y\n0.162725 0.327267 0.744895 Ti\n0.327267 0.162725 0.744895 Ti\n0.672733 0.837275 0.255105 Ti\n0.837275 0.672733 0.255105 Ti\n0.046722 0.456070 0.750999 S\n0.456070 0.046722 0.750999 S\n0.543930 0.953278 0.249001 S\n0.953278 0.543930 0.249001 S\n0.399447 0.600553 0.500000 O\n0.257914 0.257914 0.758041 O\n0.101029 0.898971 0.500000 O\n0.594525 0.405475 0.000000 O\n0.742086 0.742086 0.241959 O\n0.899355 0.100645 0.000000 O\n0.898971 0.101029 0.500000 O\n0.600553 0.399447 0.500000 O\n0.100645 0.899355 0.000000 O\n0.405475 0.594525 0.000000 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Li",
"Y",
"Ti",
"S",
"O"
],
"chemical_system": "Li-O-S-Ti-Y",
"density": 4.143445077759475,
"density_atomic": 0.06813661225671622,
"volume": 337.5571405479276,
"volume_molar": 8.838333108359667,
"formula_full": "Li1 Y4 Ti4 S4 O10",
"formula_reduced": "LiY4Ti4(S2O5)2",
"formula_anonymous": "AB4C4D4E10",
"energy": -198.9477012,
"energy_per_atom": -8.649900052173914,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -190.0657012,
"band_gap": 0.0,
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"total_magnetization": 0.4148601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.277000Z",
"spacegroup": 12
}
]
}