# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/606bb800-cb0b-4bae-a334-c0e079b16462/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for U(SbO3)2 / C2/m (12) / materials id 31256](https://mdr.nims.go.jp/datasets/6d100d35-293f-46bf-a30a-135d487bb4d1) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.663571860422296, -1.969301660000000, 0.000000000000000 ] # a - 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symbol: Sb # 85 coordinates: [ 0.308738411313121, 0.166666666666667, 0.384894341688150 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 86 coordinates: [ 0.308738411313121, 0.500000000000000, 0.384894341688150 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 87 coordinates: [ 0.308738411313121, 0.833333333333333, 0.384894341688150 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 88 coordinates: [ 0.308738411313121, 0.166666666666667, 0.884894341688150 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 89 coordinates: [ 0.308738411313121, 0.500000000000000, 0.884894341688150 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 90 coordinates: [ 0.308738411313121, 0.833333333333333, 0.884894341688150 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 91 coordinates: [ 0.191261588686879, 0.000000000000000, 0.115105658311851 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 92 coordinates: [ 0.191261588686879, 0.333333333333333, 0.115105658311851 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 93 coordinates: [ 0.191261588686879, 0.666666666666667, 0.115105658311851 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 94 coordinates: [ 0.191261588686879, 0.000000000000000, 0.615105658311850 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 95 coordinates: [ 0.191261588686879, 0.333333333333333, 0.615105658311850 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 96 coordinates: [ 0.191261588686879, 0.666666666666667, 0.615105658311850 ] mass: 121.760000 reduced_to: 79 - symbol: U # 97 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 98 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 99 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 101 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 102 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 103 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 105 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 107 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 108 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 238.028910 reduced_to: 97nac: born_effective_charge: - # 1 (O) - [ -1.742064760000000, 0.000000000000000, -1.567308890000000 ] - [ 0.000000000000000, -1.211040938888889, 0.000000000000000 ] - [ -1.187463590000000, 0.000000000000000, -3.419656038888888 ] - # 2 (O) - [ -1.742064760000000, 0.000000000000000, -1.567308890000000 ] - [ 0.000000000000000, -1.211040938888889, 0.000000000000000 ] - [ -1.187463590000000, 0.000000000000000, -3.419656038888888 ] - # 3 (O) - [ -1.945394650000000, 0.000000000000000, -0.623225930000000 ] - [ 0.000000000000000, -3.693708188888889, 0.000000000000000 ] - [ -0.264504090000000, 0.000000000000000, -2.369708928888888 ] - # 4 (O) - [ -3.208818369999999, 0.000000000000000, 1.219499870000000 ] - [ 0.000000000000000, -3.483184398888888, 0.000000000000000 ] - [ 0.794389930000000, 0.000000000000000, -1.009984538888888 ] - # 5 (O) - [ -3.208818369999999, 0.000000000000000, 1.219499870000000 ] - [ 0.000000000000000, -3.483184398888888, 0.000000000000000 ] - [ 0.794389930000000, 0.000000000000000, -1.009984538888888 ] - # 6 (O) - [ -1.945394650000000, 0.000000000000000, -0.623225930000000 ] - [ 0.000000000000000, -3.693708188888889, 0.000000000000000 ] - [ -0.264504090000000, 0.000000000000000, -2.369708928888888 ] - # 7 (Sb) - [ 3.943332360000000, 0.000000000000000, 0.333843920000000 ] - 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