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{
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{
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"structure_string": "Li8 Ti6 Nb4 Ni6 O32\n1.0\n-2.983089 5.166489 0.000165\n0.000199 0.000427 9.796346\n8.982354 5.185583 -0.001397\nLi Ti Nb Ni O\n8 6 4 6 32\ndirect\n0.499994 0.903097 0.165633 Li\n0.999992 0.903121 0.665534 Li\n0.499987 0.985399 0.498373 Li\n0.999988 0.985338 0.998450 Li\n0.999989 0.495584 0.001242 Li\n0.499991 0.495557 0.501213 Li\n0.999991 0.408401 0.332393 Li\n0.499991 0.408422 0.832334 Li\n0.999985 0.733833 0.177822 Ti\n0.499987 0.733837 0.677800 Ti\n0.748504 0.220200 0.094773 Ti\n0.248493 0.220248 0.594784 Ti\n0.251476 0.220202 0.094776 Ti\n0.751469 0.220262 0.594789 Ti\n0.500010 0.500923 0.166685 Nb\n0.999994 0.500888 0.666721 Nb\n0.000014 0.987851 0.352174 Nb\n0.500013 0.987829 0.852183 Nb\n0.000000 0.209567 0.831487 Ni\n0.746744 0.708797 0.913165 Ni\n0.253272 0.708806 0.913173 Ni\n0.500000 0.209620 0.331482 Ni\n0.246746 0.708755 0.413180 Ni\n0.753262 0.708765 0.413182 Ni\n0.499987 0.333143 0.017947 O\n0.999984 0.333162 0.517953 O\n0.499964 0.106657 0.155039 O\n0.999988 0.106671 0.655055 O\n0.999986 0.305770 0.005035 O\n0.499985 0.305806 0.504994 O\n0.000016 0.797722 0.005404 O\n0.500014 0.797702 0.505411 O\n0.999992 0.101282 0.164188 O\n0.499991 0.101526 0.664217 O\n0.499987 0.583301 0.331707 O\n0.999946 0.583293 0.831726 O\n0.999982 0.608200 0.319364 O\n0.499981 0.608233 0.819418 O\n0.000588 0.849361 0.480563 O\n0.500553 0.849477 0.980641 O\n0.747191 0.589081 0.086158 O\n0.247211 0.589059 0.586173 O\n0.252764 0.589068 0.086160 O\n0.752758 0.589066 0.586171 O\n0.729277 0.337785 0.234308 O\n0.229265 0.337787 0.734309 O\n0.270697 0.337785 0.234307 O\n0.770707 0.337789 0.734310 O\n0.219352 0.849069 0.250629 O\n0.719276 0.849212 0.750510 O\n0.780579 0.849062 0.250660 O\n0.280703 0.849215 0.750540 O\n0.249233 0.093785 0.418433 O\n0.749253 0.093783 0.918440 O\n0.750754 0.093763 0.418439 O\n0.250734 0.093762 0.918445 O\n",
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{
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{
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"id": "mp-755934",
"created_at": "2022-09-04T14:42:18.375724Z",
"structure_string": "Li2 Mn2 Sn2 O8\n1.0\n5.913246 -0.000005 -0.000014\n0.000010 3.596621 -5.086374\n-2.956638 1.937864 5.185058\nLi Mn Sn O\n2 2 2 8\ndirect\n0.369459 0.119459 0.238920 Li\n0.630542 0.880540 0.761080 Li\n0.499987 0.500002 0.000009 Mn\n0.999999 0.499996 0.999988 Mn\n0.000004 0.000001 0.500000 Sn\n0.000003 0.499999 0.500002 Sn\n0.766578 0.250573 0.501143 O\n0.234573 0.250577 0.501154 O\n0.765429 0.749424 0.498848 O\n0.233423 0.749427 0.498857 O\n0.233815 0.270936 0.967631 O\n0.233818 0.696694 0.967632 O\n0.766185 0.729063 0.032368 O\n0.766185 0.303307 0.032368 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.819028371543574,
"density_atomic": 0.08305689394009466,
"volume": 168.55915669200914,
"volume_molar": 7.25062119990125,
"formula_full": "Li2 Mn2 Sn2 O8",
"formula_reduced": "LiMnSnO4",
"formula_anonymous": "ABCD4",
"energy": -99.64389988,
"energy_per_atom": -7.11742142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.81189988,
"band_gap": 0.7551999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.912000Z",
"spacegroup": 74
},
{
"id": "mp-753846",
"created_at": "2022-09-04T14:41:34.987499Z",
"structure_string": "Mg2 Ga4 O8\n1.0\n5.145798 -2.980210 0.000000\n5.145798 2.980210 0.000000\n3.419797 0.000000 4.864759\nMg Ga O\n2 4 8\ndirect\n0.121301 0.121301 0.121301 Mg\n0.498086 0.498086 0.498086 Mg\n0.497064 0.010235 0.497064 Ga\n0.010235 0.497064 0.497064 Ga\n0.497064 0.497064 0.010235 Ga\n0.880123 0.880123 0.880123 Ga\n0.718354 0.254921 0.254921 O\n0.254921 0.254921 0.718354 O\n0.254921 0.718354 0.254921 O\n0.258064 0.258064 0.258064 O\n0.744931 0.744931 0.744931 O\n0.746084 0.272773 0.746084 O\n0.746084 0.746084 0.272773 O\n0.272773 0.746084 0.746084 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O",
"density": 5.069252006919178,
"density_atomic": 0.09382900444125962,
"volume": 149.20759399898046,
"volume_molar": 6.418208096591369,
"formula_full": "Mg2 Ga4 O8",
"formula_reduced": "Mg(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -90.11556562,
"energy_per_atom": -6.436826115714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.61956562,
"band_gap": 2.3585,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.868000Z",
"spacegroup": 160
}
]
}