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{
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{
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{
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"structure_string": "Tb6 Fe4 Si6\n1.0\n2.044012 -5.319173 0.000000\n2.044012 5.319173 0.000000\n0.000000 0.000000 13.660193\nTb Fe Si\n6 4 6\ndirect\n0.636826 0.363174 0.250000 Tb\n0.363174 0.636826 0.750000 Tb\n0.921203 0.078797 0.112808 Tb\n0.078797 0.921203 0.887192 Tb\n0.078797 0.921203 0.612808 Tb\n0.921203 0.078797 0.387192 Tb\n0.784712 0.215288 0.580084 Fe\n0.215288 0.784712 0.419916 Fe\n0.215288 0.784712 0.080084 Fe\n0.784712 0.215288 0.919916 Fe\n0.325697 0.674303 0.250000 Si\n0.674303 0.325697 0.750000 Si\n0.626194 0.373806 0.039396 Si\n0.373806 0.626194 0.960604 Si\n0.373806 0.626194 0.539396 Si\n0.626194 0.373806 0.460604 Si\n",
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{
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{
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"structure_string": "Ho2 Si3 Pt3\n1.0\n2.791305 0.000000 0.000000\n0.000000 2.791305 0.000000\n0.000000 0.000000 20.678533\nHo Si Pt\n2 3 3\ndirect\n0.500000 0.500000 0.753006 Ho\n0.500000 0.500000 0.246994 Ho\n0.500000 0.500000 0.386915 Si\n0.500000 0.500000 0.613085 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.115574 Pt\n0.500000 0.500000 0.884426 Pt\n0.500000 0.500000 0.500000 Pt\n",
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{
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"created_at": "2022-09-04T14:42:51.296940Z",
"structure_string": "Sm6 Ga4 Sn6\n1.0\n4.014412 -4.986165 0.000000\n4.014412 4.986165 0.000000\n0.000000 0.000000 10.145522\nSm Ga Sn\n6 4 6\ndirect\n0.636649 0.636649 0.250000 Sm\n0.363351 0.363351 0.750000 Sm\n0.798156 0.201844 0.000000 Sm\n0.201844 0.798156 0.000000 Sm\n0.201844 0.798156 0.500000 Sm\n0.798156 0.201844 0.500000 Sm\n0.315087 0.315087 0.042929 Ga\n0.684913 0.684913 0.957071 Ga\n0.684913 0.684913 0.542929 Ga\n0.315087 0.315087 0.457071 Ga\n0.087078 0.495948 0.250000 Sn\n0.912922 0.504052 0.750000 Sn\n0.495948 0.087078 0.250000 Sn\n0.504052 0.912922 0.750000 Sn\n0.023730 0.023730 0.250000 Sn\n0.976270 0.976270 0.750000 Sn\n",
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{
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"id": "mp-976401",
"created_at": "2022-09-04T14:44:07.822526Z",
"structure_string": "Ge12 Rh8 Se12\n1.0\n6.144163 -6.132301 0.000000\n6.144163 6.132301 0.000000\n0.023701 0.000000 8.680742\nGe Rh Se\n12 8 12\ndirect\n0.849096 0.666087 0.002052 Ge\n0.002052 0.849096 0.666087 Ge\n0.666087 0.002052 0.849096 Ge\n0.150904 0.333913 0.997948 Ge\n0.997948 0.150904 0.333913 Ge\n0.333913 0.997948 0.150904 Ge\n0.652066 0.166040 0.501788 Ge\n0.501788 0.652066 0.166040 Ge\n0.166040 0.501788 0.652066 Ge\n0.347934 0.833960 0.498212 Ge\n0.498212 0.347934 0.833960 Ge\n0.833960 0.498212 0.347934 Ge\n0.751917 0.751917 0.751917 Rh\n0.248083 0.248083 0.248083 Rh\n0.248870 0.252536 0.749408 Rh\n0.749408 0.248870 0.252536 Rh\n0.252536 0.749408 0.248870 Rh\n0.751130 0.747464 0.250592 Rh\n0.250592 0.751130 0.747464 Rh\n0.747464 0.250592 0.751130 Rh\n0.000439 0.857813 0.352525 Se\n0.352525 0.000439 0.857813 Se\n0.857813 0.352525 0.000439 Se\n0.642513 0.853347 0.503147 Se\n0.503147 0.642513 0.853347 Se\n0.853347 0.503147 0.642513 Se\n0.357487 0.146653 0.496853 Se\n0.496853 0.357487 0.146653 Se\n0.146653 0.496853 0.357487 Se\n0.647475 0.999561 0.142187 Se\n0.142187 0.647475 0.999561 Se\n0.999561 0.142187 0.647475 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ge",
"Rh",
"Se"
],
"chemical_system": "Ge-Rh-Se",
"density": 6.707826993653258,
"density_atomic": 0.048918929128903235,
"volume": 654.1435098809867,
"volume_molar": 12.310450917949229,
"formula_full": "Ge12 Rh8 Se12",
"formula_reduced": "Ge3Rh2Se3",
"formula_anonymous": "A2B3C3",
"energy": -178.09689201999998,
"energy_per_atom": -5.5655278756249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.43289202,
"band_gap": 0.3303000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.586000Z",
"spacegroup": 148
}
]
}