# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/814e383b-883b-4d09-881e-ff8bac7e9488/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 TaPO5 / P4/nmm (129) / materials id 15844](https://mdr.nims.go.jp/datasets/fd87f6c6-9551-4aaf-bca3-06b12ee83e43) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: P # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 89 - symbol: Ta # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.118364475195963 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.118364475195963 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.118364475195963 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.118364475195963 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.618364475195962 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.618364475195962 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.618364475195962 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.618364475195962 ] mass: 180.947880 reduced_to: 97 - symbol: Ta # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.381635524804038 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.381635524804038 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.381635524804038 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.381635524804038 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.881635524804038 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.881635524804038 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.881635524804038 ] mass: 180.947880 reduced_to: 105 - symbol: Ta # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.881635524804038 ] mass: 180.947880 reduced_to: 105nac: born_effective_charge: - # 1 (O) - [ -1.265383201428572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.207054361428572, 0.975969350000000 ] - [ 0.000000000000000, 0.577454450000000, -1.291965680000000 ] - # 2 (O) - [ -4.207054361428571, 0.000000000000000, -0.975969350000000 ] - [ 0.000000000000000, -1.265383201428572, 0.000000000000000 ] - [ -0.577454450000000, 0.000000000000000, -1.291965680000000 ] - # 3 (O) - [ -1.002131551428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.002131551428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.807325779999999 ] - # 4 (O) - [ -1.002131551428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.002131551428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.807325779999999 ] - # 5 (O) - [ -4.207054361428571, 0.000000000000000, 0.975969350000000 ] - [ 0.000000000000000, -1.265383201428572, 0.000000000000000 ] - [ 0.577454450000000, 0.000000000000000, -1.291965680000000 ] - # 6 (O) - [ -1.265383201428572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.207054361428572, -0.975969350000000 ] - [ 0.000000000000000, -0.577454450000000, -1.291965680000000 ] - # 7 (O) - [ -1.265383201428572, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.207054361428572, -0.975969350000000 ] - [ 0.000000000000000, -0.577454450000000, -1.291965680000000 ] - # 8 (O) - [ -4.207054361428571, 0.000000000000000, 0.975969350000000 ] - [ 0.000000000000000, -1.265383201428572, 0.000000000000000 ] - [ 0.577454450000000, 0.000000000000000, -1.291965680000000 ] - # 9 (O) - 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