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{
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"structure_string": "Na8 Ti10 Mn8 O36\n1.0\n2.943375 0.000000 0.000000\n0.000000 9.426923 0.000000\n0.000000 0.000000 26.496395\nNa Ti Mn O\n8 10 8 36\ndirect\n0.000000 0.170285 0.993290 Na\n0.000000 0.210425 0.202816 Na\n0.000000 0.289575 0.702816 Na\n0.000000 0.329715 0.493290 Na\n0.000000 0.670285 0.506710 Na\n0.000000 0.710425 0.297184 Na\n0.000000 0.789575 0.797184 Na\n0.000000 0.829715 0.006710 Na\n0.000000 0.000000 0.500000 Ti\n0.000000 0.015132 0.104899 Ti\n0.500000 0.137464 0.809178 Ti\n0.500000 0.362536 0.309178 Ti\n0.000000 0.484868 0.604899 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.515132 0.395101 Ti\n0.500000 0.637464 0.690822 Ti\n0.500000 0.862536 0.190822 Ti\n0.000000 0.984868 0.895101 Ti\n0.000000 0.028946 0.307248 Mn\n0.500000 0.141398 0.590198 Mn\n0.500000 0.358602 0.090198 Mn\n0.000000 0.471054 0.807248 Mn\n0.000000 0.528946 0.192752 Mn\n0.500000 0.641398 0.909802 Mn\n0.500000 0.858602 0.409802 Mn\n0.000000 0.971054 0.692752 Mn\n0.000000 0.988753 0.423837 O\n0.000000 0.011247 0.576163 O\n0.500000 0.026132 0.940068 O\n0.500000 0.053159 0.157011 O\n0.500000 0.090810 0.669585 O\n0.000000 0.085755 0.765093 O\n0.500000 0.139078 0.500888 O\n0.500000 0.160301 0.287940 O\n0.000000 0.169645 0.858995 O\n0.000000 0.218566 0.091521 O\n0.000000 0.281434 0.591521 O\n0.000000 0.330355 0.358995 O\n0.500000 0.339699 0.787940 O\n0.500000 0.360922 0.000888 O\n0.000000 0.414245 0.265093 O\n0.500000 0.409190 0.169585 O\n0.500000 0.446841 0.657011 O\n0.500000 0.473868 0.440068 O\n0.000000 0.488753 0.076163 O\n0.000000 0.511247 0.923837 O\n0.500000 0.526132 0.559932 O\n0.500000 0.553159 0.342989 O\n0.500000 0.590810 0.830415 O\n0.000000 0.585755 0.734907 O\n0.500000 0.639078 0.999112 O\n0.500000 0.660301 0.212060 O\n0.000000 0.669645 0.641005 O\n0.000000 0.718566 0.408479 O\n0.000000 0.781434 0.908479 O\n0.000000 0.830355 0.141005 O\n0.500000 0.839699 0.712060 O\n0.500000 0.860922 0.499112 O\n0.000000 0.914245 0.234907 O\n0.500000 0.909190 0.330415 O\n0.500000 0.946841 0.842989 O\n0.500000 0.973868 0.059932 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mn-Na-O-Ti",
"density": 3.790155788452469,
"density_atomic": 0.08433140646348151,
"volume": 735.1946635308187,
"volume_molar": 7.141041531908756,
"formula_full": "Na8 Ti10 Mn8 O36",
"formula_reduced": "Na4Ti5Mn4O18",
"formula_anonymous": "A4B4C5D18",
"energy": -510.32054344,
"energy_per_atom": -8.230976507096774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.24454344,
"band_gap": 1.6888999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0591748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.320000Z",
"spacegroup": 55
},
{
"id": "mp-1193130",
"created_at": "2022-09-04T14:42:26.102054Z",
"structure_string": "Na5 Nd4 Si4 O17\n1.0\n-6.004730 6.004730 2.778387\n6.004730 -6.004730 2.778387\n6.004730 6.004730 -2.778387\nNa Nd Si O\n5 4 4 17\ndirect\n0.404927 0.099700 0.484792 Na\n0.614908 0.920135 0.515208 Na\n0.900300 0.385092 0.305227 Na\n0.079865 0.595073 0.694773 Na\n0.500000 0.500000 0.000000 Na\n0.862777 0.797253 0.701162 Nd\n0.096091 0.161615 0.298838 Nd\n0.202747 0.903909 0.065525 Nd\n0.838385 0.137223 0.934475 Nd\n0.261196 0.407066 0.649663 Si\n0.757403 0.611533 0.350337 Si\n0.592934 0.242597 0.854130 Si\n0.388467 0.738804 0.145870 Si\n0.000000 0.000000 0.000000 O\n0.543280 0.719405 0.753989 O\n0.965416 0.789290 0.246011 O\n0.280595 0.034584 0.823874 O\n0.210710 0.456720 0.176126 O\n0.865310 0.586470 0.490585 O\n0.095885 0.374725 0.509415 O\n0.413530 0.904115 0.278840 O\n0.625275 0.134690 0.721160 O\n0.350311 0.321574 0.567817 O\n0.753757 0.782494 0.432183 O\n0.678426 0.246243 0.028737 O\n0.217506 0.649689 0.971263 O\n0.460073 0.317363 0.236315 O\n0.081048 0.223758 0.763685 O\n0.682637 0.918952 0.142710 O\n0.776242 0.539927 0.857290 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Nd",
"Si",
"O"
],
"chemical_system": "Na-Nd-O-Si",
"density": 4.459868128634633,
"density_atomic": 0.07486547018887034,
"volume": 400.71878162677814,
"volume_molar": 8.043949693773866,
"formula_full": "Na5 Nd4 Si4 O17",
"formula_reduced": "Na5Nd4Si4O17",
"formula_anonymous": "A4B4C5D17",
"energy": -226.21505407,
"energy_per_atom": -7.540501802333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.53605407,
"band_gap": 0.1099000000000001,
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"is_magnetic": true,
"total_magnetization": 0.9989568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.569000Z",
"spacegroup": 82
}
]
}