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{
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{
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"structure_string": "Li8 Ca20 N16\n1.0\n7.930950 0.000000 0.000000\n0.000000 7.930950 0.000000\n0.000000 0.000000 13.058414\nLi Ca N\n8 20 16\ndirect\n0.097467 0.902533 0.250000 Li\n0.402533 0.902533 0.750000 Li\n0.097467 0.597467 0.750000 Li\n0.402533 0.597467 0.250000 Li\n0.902533 0.097467 0.750000 Li\n0.597467 0.097467 0.250000 Li\n0.902533 0.402533 0.250000 Li\n0.597467 0.402533 0.750000 Li\n0.750000 0.750000 0.373817 Ca\n0.750000 0.750000 0.873817 Ca\n0.250000 0.250000 0.626183 Ca\n0.250000 0.250000 0.126183 Ca\n0.132318 0.578036 0.415225 Ca\n0.367682 0.578036 0.915225 Ca\n0.132318 0.921964 0.915225 Ca\n0.367682 0.921964 0.415225 Ca\n0.578036 0.132318 0.915225 Ca\n0.921964 0.132318 0.415225 Ca\n0.578036 0.367682 0.415225 Ca\n0.921964 0.367682 0.915225 Ca\n0.867682 0.421964 0.584775 Ca\n0.632318 0.421964 0.084775 Ca\n0.867682 0.078036 0.084775 Ca\n0.632318 0.078036 0.584775 Ca\n0.421964 0.867682 0.084775 Ca\n0.078036 0.867682 0.584775 Ca\n0.421964 0.632318 0.584775 Ca\n0.078036 0.632318 0.084775 Ca\n0.635174 0.053279 0.394215 N\n0.864826 0.053279 0.894215 N\n0.635174 0.446721 0.894215 N\n0.864826 0.446721 0.394215 N\n0.053279 0.635174 0.894215 N\n0.446721 0.635174 0.394215 N\n0.053279 0.864826 0.394215 N\n0.446721 0.864826 0.894215 N\n0.364826 0.946721 0.605785 N\n0.135174 0.946721 0.105785 N\n0.364826 0.553279 0.105785 N\n0.135174 0.553279 0.605785 N\n0.946721 0.364826 0.105785 N\n0.553279 0.364826 0.605785 N\n0.946721 0.135174 0.605785 N\n0.553279 0.135174 0.105785 N\n",
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{
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{
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"structure_string": "Ce6 C2 I10\n1.0\n7.890280 0.000000 0.000000\n-2.461990 9.416515 0.000000\n-1.114884 -3.338687 9.122432\nCe C I\n6 2 10\ndirect\n0.108262 0.040143 0.778343 Ce\n0.381795 0.133365 0.179739 Ce\n0.891738 0.959857 0.221657 Ce\n0.032985 0.737298 0.924572 Ce\n0.967015 0.262702 0.075428 Ce\n0.618205 0.866635 0.820261 Ce\n0.910801 0.969083 0.958174 C\n0.089199 0.030917 0.041826 C\n0.189023 0.727419 0.635666 I\n0.089357 0.374891 0.818033 I\n0.454555 0.806287 0.094359 I\n0.257818 0.086139 0.465044 I\n0.545445 0.193713 0.905641 I\n0.810977 0.272581 0.364334 I\n0.349908 0.458645 0.274256 I\n0.910643 0.625109 0.181967 I\n0.650092 0.541355 0.725744 I\n0.742182 0.913861 0.534956 I\n",
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{
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{
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{
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"structure_string": "La3 Ni2 B2 N3\n1.0\n-1.883568 1.883568 9.965962\n1.883568 -1.883568 9.965962\n1.883568 1.883568 -9.965962\nLa Ni B N\n3 2 2 3\ndirect\n0.630367 0.630367 0.000000 La\n0.369633 0.369633 0.000000 La\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.800123 0.800123 0.000000 B\n0.199877 0.199877 0.000000 B\n0.872726 0.872726 0.000000 N\n0.500000 0.500000 0.000000 N\n0.127274 0.127274 0.000000 N\n",
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"density_atomic": 0.07070631026153398,
"volume": 141.4300924911967,
"volume_molar": 8.517119246818055,
"formula_full": "La3 Ni2 B2 N3",
"formula_reduced": "La3Ni2B2N3",
"formula_anonymous": "A2B2C3D3",
"energy": -76.174478,
"energy_per_atom": -7.617447799999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.091478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.728000Z",
"spacegroup": 139
},
{
"id": "mp-1080094",
"created_at": "2022-09-04T14:46:30.974696Z",
"structure_string": "Sr2 Hg6\n1.0\n3.407478 -6.276931 0.000000\n3.407478 6.276931 0.000000\n0.000000 0.000000 5.337114\nSr Hg\n2 6\ndirect\n0.666086 0.333914 0.250000 Sr\n0.333914 0.666086 0.750000 Sr\n0.689779 0.845341 0.250000 Hg\n0.157187 0.842813 0.250000 Hg\n0.154659 0.310221 0.250000 Hg\n0.310221 0.154659 0.750000 Hg\n0.842813 0.157187 0.750000 Hg\n0.845341 0.689779 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 10.028296877917983,
"density_atomic": 0.03504072609278391,
"volume": 228.30577137063023,
"volume_molar": 17.186118643928918,
"formula_full": "Sr2 Hg6",
"formula_reduced": "SrHg3",
"formula_anonymous": "AB3",
"energy": -8.56965113,
"energy_per_atom": -1.07120639125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.56965113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.568000Z",
"spacegroup": 63
}
]
}