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{
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{
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{
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{
"id": "mp-1247088",
"created_at": "2022-09-04T14:45:41.112396Z",
"structure_string": "Co16 Te12 N8\n1.0\n6.220168 0.000000 0.000000\n0.000000 10.189918 0.000000\n0.000000 0.000000 9.116879\nCo Te N\n16 12 8\ndirect\n0.636928 0.250000 0.946707 Co\n0.136928 0.250000 0.553293 Co\n0.363072 0.750000 0.053293 Co\n0.863072 0.750000 0.446707 Co\n0.804485 0.250000 0.425223 Co\n0.304485 0.250000 0.074777 Co\n0.195515 0.750000 0.574777 Co\n0.695515 0.750000 0.925223 Co\n0.696913 0.482752 0.069033 Co\n0.196913 0.017248 0.430967 Co\n0.303087 0.982752 0.930967 Co\n0.803087 0.517248 0.569033 Co\n0.303087 0.517248 0.930967 Co\n0.803087 0.982752 0.569033 Co\n0.696913 0.017248 0.069033 Co\n0.196913 0.482752 0.430967 Co\n0.901220 0.250000 0.159163 Te\n0.401220 0.250000 0.340837 Te\n0.098780 0.750000 0.840837 Te\n0.598780 0.750000 0.659163 Te\n0.573449 0.574801 0.327927 Te\n0.073449 0.925199 0.172073 Te\n0.426551 0.074801 0.672073 Te\n0.926551 0.425199 0.827927 Te\n0.426551 0.425199 0.672073 Te\n0.926551 0.074801 0.827927 Te\n0.573449 0.925199 0.327927 Te\n0.073449 0.574801 0.172073 Te\n0.538652 0.615859 0.988253 N\n0.038652 0.884141 0.511747 N\n0.461348 0.115859 0.011747 N\n0.961348 0.384141 0.488253 N\n0.461348 0.384141 0.011747 N\n0.961348 0.115859 0.488253 N\n0.538652 0.884141 0.988253 N\n0.038652 0.615859 0.511747 N\n",
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{
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"structure_string": "Mn10 Cu1 Ge5\n1.0\n-4.694423 4.694423 2.409388\n4.694423 -4.694423 2.409388\n4.694423 4.694423 -2.409388\nMn Cu Ge\n10 1 5\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.477425 0.330401 0.303462 Mn\n0.026939 0.173963 0.696538 Mn\n0.522575 0.826037 0.852976 Mn\n0.973061 0.669599 0.147024 Mn\n0.330401 0.026939 0.852976 Mn\n0.173963 0.477425 0.147024 Mn\n0.826037 0.973061 0.303462 Mn\n0.669599 0.522575 0.696538 Mn\n0.000000 0.000000 0.000000 Cu\n0.588045 0.088045 0.176090 Ge\n0.911955 0.411955 0.823910 Ge\n0.411955 0.588045 0.500000 Ge\n0.088045 0.911955 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
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"id": "mp-1026772",
"created_at": "2022-09-04T14:45:40.981751Z",
"structure_string": "La1 Mg14 B1\n1.0\n6.704197 0.388336 0.000000\n-3.015790 5.223501 0.000000\n0.000000 0.000000 10.241925\nLa Mg B\n1 14 1\ndirect\n0.106759 0.303379 0.125000 La\n0.157053 0.328526 0.625000 Mg\n0.143809 0.821904 0.625000 Mg\n0.584741 0.278407 0.125000 Mg\n0.653334 0.331190 0.625000 Mg\n0.584741 0.806333 0.125000 Mg\n0.653334 0.822143 0.625000 Mg\n0.346383 0.172097 0.379203 Mg\n0.346383 0.172097 0.870797 Mg\n0.346383 0.674287 0.379203 Mg\n0.346383 0.674287 0.870797 Mg\n0.822128 0.161064 0.388643 Mg\n0.822128 0.161064 0.861357 Mg\n0.920246 0.710123 0.295759 Mg\n0.920246 0.710123 0.954241 Mg\n0.245950 0.872975 0.125000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"B"
],
"chemical_system": "B-La-Mg",
"density": 2.1951124667647286,
"density_atomic": 0.04316617563242125,
"volume": 370.6605870357142,
"volume_molar": 13.951063933208138,
"formula_full": "La1 Mg14 B1",
"formula_reduced": "LaMg14B",
"formula_anonymous": "ABC14",
"energy": -31.99802026,
"energy_per_atom": -1.99987626625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.99802026,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.791000Z",
"spacegroup": 38
}
]
}