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{
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{
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{
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"structure_string": "Li5 Br2 N1\n1.0\n-1.958239 3.044730 5.921875\n1.958239 -3.044730 5.921875\n1.958239 3.044730 -5.921875\nLi Br N\n5 2 1\ndirect\n0.903113 0.120194 0.782919 Li\n0.096887 0.879806 0.217081 Li\n0.662725 0.879806 0.782919 Li\n0.000000 0.500000 0.500000 Li\n0.337275 0.120194 0.217081 Li\n0.326342 0.326342 0.000000 Br\n0.673658 0.673658 0.000000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 2.451672634665652,
"density_atomic": 0.05664430826823114,
"volume": 141.23219515925814,
"volume_molar": 10.63150198866054,
"formula_full": "Li5 Br2 N1",
"formula_reduced": "Li5Br2N",
"formula_anonymous": "AB2C5",
"energy": -30.44047784,
"energy_per_atom": -3.80505973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.01147784,
"band_gap": 2.0781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.710000Z",
"spacegroup": 71
},
{
"id": "mp-778744",
"created_at": "2022-09-04T14:45:24.602470Z",
"structure_string": "Li4 Mn2 Ni2 P4 O16\n1.0\n0.003432 0.000009 4.765356\n10.371954 -0.000006 0.007416\n-0.000004 6.051933 0.000011\nLi Mn Ni P O\n4 2 2 4 16\ndirect\n0.000023 0.999994 0.000003 Li\n0.000023 0.999995 0.499998 Li\n0.500005 0.499987 0.000011 Li\n0.500005 0.499986 0.499988 Li\n0.018715 0.723572 0.750006 Mn\n0.981199 0.276407 0.249999 Mn\n0.481856 0.220349 0.749999 Ni\n0.518108 0.779670 0.250001 Ni\n0.420226 0.088095 0.249999 P\n0.579811 0.911943 0.750001 P\n0.910040 0.401794 0.749998 P\n0.089964 0.598178 0.249999 P\n0.705798 0.050492 0.750000 O\n0.294210 0.949519 0.250001 O\n0.742212 0.090805 0.249999 O\n0.257801 0.909198 0.750001 O\n0.232945 0.395027 0.749999 O\n0.767030 0.604970 0.250002 O\n0.205072 0.457979 0.250001 O\n0.794908 0.542010 0.749998 O\n0.287390 0.159487 0.044837 O\n0.287387 0.159487 0.455161 O\n0.712644 0.840538 0.544825 O\n0.712643 0.840538 0.955178 O\n0.769521 0.332511 0.547275 O\n0.769517 0.332511 0.952721 O\n0.230472 0.667477 0.047275 O\n0.230470 0.667479 0.452726 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Mn-Ni-O-P",
"density": 3.5246260267698415,
"density_atomic": 0.0936069750582285,
"volume": 299.1230085427129,
"volume_molar": 6.43343164999607,
"formula_full": "Li4 Mn2 Ni2 P4 O16",
"formula_reduced": "Li2MnNi(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -208.20209123,
"energy_per_atom": -7.4357889725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.79209123,
"band_gap": 2.6905,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.986000Z",
"spacegroup": 11
},
{
"id": "mp-570106",
"created_at": "2022-09-04T14:45:59.021359Z",
"structure_string": "Yb4 Al8 Cl32\n1.0\n-5.780412 5.780412 9.915183\n5.780412 -5.780412 9.915183\n5.780412 5.780412 -9.915183\nYb Al Cl\n4 8 32\ndirect\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Yb\n0.625000 0.849635 0.724635 Al\n0.125000 0.400365 0.775365 Al\n0.099635 0.375000 0.224635 Al\n0.125000 0.900365 0.275365 Al\n0.150365 0.875000 0.775365 Al\n0.625000 0.349635 0.224635 Al\n0.599635 0.375000 0.724635 Al\n0.650365 0.875000 0.275365 Al\n0.997655 0.529334 0.282972 Cl\n0.131665 0.933438 0.638535 Cl\n0.779334 0.747655 0.782972 Cl\n0.497655 0.214684 0.468321 Cl\n0.794903 0.433438 0.801773 Cl\n0.631665 0.993130 0.198227 Cl\n0.243130 0.381665 0.698227 Cl\n0.006870 0.205097 0.638535 Cl\n0.752345 0.720666 0.217028 Cl\n0.246363 0.714684 0.717028 Cl\n0.279334 0.496363 0.031679 Cl\n0.118335 0.256870 0.301773 Cl\n0.455097 0.756870 0.138535 Cl\n0.970666 0.502345 0.717028 Cl\n0.785316 0.253637 0.282972 Cl\n0.294903 0.493130 0.361465 Cl\n0.464684 0.247655 0.968321 Cl\n0.183438 0.881665 0.138535 Cl\n0.743130 0.044903 0.861465 Cl\n0.066562 0.705097 0.198227 Cl\n0.683438 0.544903 0.301773 Cl\n0.618335 0.316562 0.861465 Cl\n0.746363 0.029334 0.531679 Cl\n0.506870 0.868335 0.801773 Cl\n0.470666 0.753637 0.468321 Cl\n0.003637 0.220666 0.968321 Cl\n0.285316 0.002345 0.531679 Cl\n0.566562 0.368335 0.361465 Cl\n0.964684 0.996363 0.217028 Cl\n0.252345 0.035316 0.031679 Cl\n0.503637 0.535316 0.782972 Cl\n0.955097 0.816562 0.698227 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Cl"
],
"chemical_system": "Al-Cl-Yb",
"density": 2.559379081039215,
"density_atomic": 0.033202773522050866,
"volume": 1325.1904986424825,
"volume_molar": 18.137462992362767,
"formula_full": "Yb4 Al8 Cl32",
"formula_reduced": "Yb(AlCl4)2",
"formula_anonymous": "AB2C8",
"energy": -194.20574755,
"energy_per_atom": -4.413766989772728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.55774755,
"band_gap": 5.3967,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.664000Z",
"spacegroup": 142
}
]
}