# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ccfc6a46-7595-47b2-8ff3-d4e43e739556/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 Cd4B6O13 / I-43m (217) / materials id 755260](https://mdr.nims.go.jp/datasets/3ac09b54-9374-4e73-a2b5-12d1c493034c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.908343985000000, 3.908343985000000, 3.908343985000000 ] # a - [ 3.908343985000000, -3.908343985000000, 3.908343985000000 ] # b - [ 3.908343985000000, 3.908343985000000, -3.908343985000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.683163780740798, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.316836219259202, 0.316836219259202, 0.316836219259202 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.683163780740798, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.683163780740798 ] mass: 112.411000 - symbol: B # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 - symbol: O # 11 coordinates: [ 0.708047582652425, 0.000000000000000, 0.415734229844095 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.708047582652425, 0.415734229844095, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.707686647191670, 0.291952417347575, 0.291952417347575 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.415734229844095, 0.708047582652425, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.415734229844095, 0.000000000000000, 0.708047582652425 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.584265770155905, 0.292313352808330, 0.584265770155905 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.584265770155905, 0.584265770155905, 0.292313352808330 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.291952417347575, 0.291952417347575, 0.707686647191670 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.291952417347575, 0.707686647191670, 0.291952417347575 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.292313352808330, 0.584265770155905, 0.584265770155905 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.708047582652425, 0.415734229844095 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.415734229844095, 0.708047582652425 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.127931421061957, 0.127931421061957 ] # a* - [ 0.127931421061957, 0.000000000000000, 0.127931421061957 ] # b* - [ 0.127931421061957, 0.127931421061957, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.816687969999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.816687969999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.816687969999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.158418109629601, 0.841581890370399, 0.841581890370399 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.158418109629601, 0.158418109629601, 0.158418109629601 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.841581890370399, 0.158418109629601, 0.841581890370399 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.341581890370399, 0.341581890370399, 0.658418109629601 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.658418109629601, 0.341581890370399, 0.341581890370399 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.658418109629601, 0.658418109629601, 0.658418109629601 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 7 coordinates: [ 0.341581890370399, 0.658418109629601, 0.341581890370399 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 8 coordinates: [ 0.841581890370399, 0.841581890370399, 0.158418109629601 ] mass: 112.411000 reduced_to: 4 - symbol: B # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 20 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.353843323595835, 0.061890906248260, 0.646156676404165 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.853843323595835, 0.146156676404165, 0.561890906248260 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.438109093751740, 0.853843323595835, 0.853843323595835 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.146156676404165, 0.853843323595835, 0.561890906248260 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.146156676404165, 0.561890906248260, 0.853843323595835 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.146156676404165, 0.438109093751740, 0.146156676404165 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.146156676404165, 0.146156676404165, 0.438109093751740 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.353843323595835, 0.353843323595835, 0.938109093751740 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.853843323595835, 0.438109093751740, 0.853843323595835 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.438109093751740, 0.146156676404165, 0.146156676404165 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.061890906248260, 0.353843323595835, 0.646156676404165 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.561890906248260, 0.146156676404165, 0.853843323595835 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.853843323595835, 0.561890906248260, 0.146156676404165 ] mass: 15.999400 reduced_to: 21 - symbol: O # 35 coordinates: [ 0.353843323595835, 0.646156676404165, 0.061890906248260 ] mass: 15.999400 reduced_to: 22 - symbol: O # 36 coordinates: [ 0.938109093751740, 0.353843323595835, 0.353843323595835 ] mass: 15.999400 reduced_to: 23 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 38 coordinates: [ 0.646156676404165, 0.353843323595835, 0.061890906248260 ] mass: 15.999400 reduced_to: 25 - symbol: O # 39 coordinates: [ 0.646156676404165, 0.061890906248260, 0.353843323595835 ] mass: 15.999400 reduced_to: 26 - symbol: O # 40 coordinates: [ 0.646156676404165, 0.938109093751740, 0.646156676404165 ] mass: 15.999400 reduced_to: 27 - symbol: O # 41 coordinates: [ 0.646156676404165, 0.646156676404165, 0.938109093751740 ] mass: 15.999400 reduced_to: 28 - symbol: O # 42 coordinates: [ 0.853843323595835, 0.853843323595835, 0.438109093751740 ] mass: 15.999400 reduced_to: 29 - symbol: O # 43 coordinates: [ 0.353843323595835, 0.938109093751740, 0.353843323595835 ] mass: 15.999400 reduced_to: 30 - symbol: O # 44 coordinates: [ 0.938109093751740, 0.646156676404165, 0.646156676404165 ] mass: 15.999400 reduced_to: 31 - symbol: O # 45 coordinates: [ 0.561890906248260, 0.853843323595835, 0.146156676404165 ] mass: 15.999400 reduced_to: 32 - symbol: O # 46 coordinates: [ 0.061890906248260, 0.646156676404165, 0.353843323595835 ] mass: 15.999400 reduced_to: 33supercell: lattice: - [ 7.816687969999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.816687969999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.816687969999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.158418109629601, 0.841581890370399, 0.841581890370399 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.158418109629601, 0.158418109629601, 0.158418109629601 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.841581890370399, 0.158418109629601, 0.841581890370399 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.341581890370399, 0.341581890370399, 0.658418109629601 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.658418109629601, 0.341581890370399, 0.341581890370399 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.658418109629601, 0.658418109629601, 0.658418109629601 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 7 coordinates: [ 0.341581890370399, 0.658418109629601, 0.341581890370399 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 8 coordinates: [ 0.841581890370399, 0.841581890370399, 0.158418109629601 ] mass: 112.411000 reduced_to: 4 - symbol: B # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 20 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.353843323595835, 0.061890906248260, 0.646156676404165 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.853843323595835, 0.146156676404165, 0.561890906248260 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.438109093751740, 0.853843323595835, 0.853843323595835 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.146156676404165, 0.853843323595835, 0.561890906248260 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.146156676404165, 0.561890906248260, 0.853843323595835 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.146156676404165, 0.438109093751740, 0.146156676404165 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.146156676404165, 0.146156676404165, 0.438109093751740 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.353843323595835, 0.353843323595835, 0.938109093751740 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.853843323595835, 0.438109093751740, 0.853843323595835 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.438109093751740, 0.146156676404165, 0.146156676404165 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.061890906248260, 0.353843323595835, 0.646156676404165 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.561890906248260, 0.146156676404165, 0.853843323595835 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.853843323595835, 0.561890906248260, 0.146156676404165 ] mass: 15.999400 reduced_to: 21 - symbol: O # 35 coordinates: [ 0.353843323595835, 0.646156676404165, 0.061890906248260 ] mass: 15.999400 reduced_to: 22 - symbol: O # 36 coordinates: [ 0.938109093751740, 0.353843323595835, 0.353843323595835 ] mass: 15.999400 reduced_to: 23 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 38 coordinates: [ 0.646156676404165, 0.353843323595835, 0.061890906248260 ] mass: 15.999400 reduced_to: 25 - symbol: O # 39 coordinates: [ 0.646156676404165, 0.061890906248260, 0.353843323595835 ] mass: 15.999400 reduced_to: 26 - symbol: O # 40 coordinates: [ 0.646156676404165, 0.938109093751740, 0.646156676404165 ] mass: 15.999400 reduced_to: 27 - symbol: O # 41 coordinates: [ 0.646156676404165, 0.646156676404165, 0.938109093751740 ] mass: 15.999400 reduced_to: 28 - symbol: O # 42 coordinates: [ 0.853843323595835, 0.853843323595835, 0.438109093751740 ] mass: 15.999400 reduced_to: 29 - symbol: O # 43 coordinates: [ 0.353843323595835, 0.938109093751740, 0.353843323595835 ] mass: 15.999400 reduced_to: 30 - symbol: O # 44 coordinates: [ 0.938109093751740, 0.646156676404165, 0.646156676404165 ] mass: 15.999400 reduced_to: 31 - symbol: O # 45 coordinates: [ 0.561890906248260, 0.853843323595835, 0.146156676404165 ] mass: 15.999400 reduced_to: 32 - symbol: O # 46 coordinates: [ 0.061890906248260, 0.646156676404165, 0.353843323595835 ] mass: 15.999400 reduced_to: 33nac: born_effective_charge: - # 1 (Cd) - [ 2.297498091739132, -0.069866120000000, -0.069866120000000 ] - [ -0.069866120000000, 2.297498091739133, 0.069866120000000 ] - [ -0.069866120000000, 0.069866120000000, 2.297498091739133 ] - # 2 (Cd) - [ 2.297498091739132, 0.069866120000000, 0.069866120000000 ] - [ 0.069866120000000, 2.297498091739133, 0.069866120000000 ] - [ 0.069866120000000, 0.069866120000000, 2.297498091739133 ] - # 3 (Cd) - [ 2.297498091739132, -0.069866120000000, 0.069866120000000 ] - [ -0.069866120000000, 2.297498091739133, -0.069866120000000 ] - [ 0.069866120000000, -0.069866120000000, 2.297498091739133 ] - # 4 (Cd) - [ 2.297498091739132, 0.069866120000000, -0.069866120000000 ] - [ 0.069866120000000, 2.297498091739133, -0.069866120000000 ] - [ -0.069866120000000, -0.069866120000000, 2.297498091739133 ] - # 5 (B) - [ 2.567571621739129, -0.000000000000000, 0.157657210000000 ] - [ 0.000000000000000, 2.499471961739129, 0.000000000000000 ] - [ -0.157657210000000, 0.000000000000000, 2.567571621739129 ] - # 6 (B) - [ 2.567571621739129, 0.157657210000000, -0.000000000000000 ] - [ -0.157657210000000, 2.567571621739129, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.499471961739129 ] - # 7 (B) - [ 2.499471961739128, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.567571621739129, -0.157657210000000 ] - [ -0.000000000000000, 0.157657210000000, 2.567571621739129 ] - # 8 (B) - [ 2.499471961739128, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.567571621739129, 0.157657210000000 ] - [ -0.000000000000000, -0.157657210000000, 2.567571621739129 ] - # 9 (B) - [ 2.567571621739129, -0.157657210000000, -0.000000000000000 ] - [ 0.157657210000000, 2.567571621739129, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.499471961739129 ] - # 10 (B) - [ 2.567571621739129, -0.000000000000000, -0.157657210000000 ] - [ 0.000000000000000, 2.499471961739129, 0.000000000000000 ] - [ 0.157657210000000, 0.000000000000000, 2.567571621739129 ] - # 11 (O) - [ -1.962735248260868, 0.036521890000000, -0.762163260000001 ] - [ 0.007965500000000, -1.708007268260869, -0.007965500000000 ] - [ -0.762163260000001, -0.036521890000000, -1.962735248260868 ] - # 12 (O) - [ -1.962735248260868, -0.762163260000001, 0.036521890000000 ] - [ -0.762163260000001, -1.962735248260868, -0.036521890000000 ] - [ 0.007965500000000, -0.007965500000000, -1.708007268260869 ] - # 13 (O) - [ -1.708007268260869, -0.007965500000000, -0.007965500000000 ] - [ -0.036521890000000, -1.962735248260868, 0.762163260000001 ] - [ -0.036521890000000, 0.762163260000001, -1.962735248260868 ] - # 14 (O) - [ -1.925311718260869, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.925311718260869, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.925311718260869 ] - # 15 (O) - [ -1.962735248260868, -0.762163260000001, -0.036521890000000 ] - [ -0.762163260000001, -1.962735248260868, 0.036521890000000 ] - [ -0.007965500000000, 0.007965500000000, -1.708007268260869 ] - # 16 (O) - [ -1.962735248260868, -0.036521890000000, -0.762163260000001 ] - [ -0.007965500000000, -1.708007268260869, 0.007965500000000 ] - [ -0.762163260000001, 0.036521890000000, -1.962735248260868 ] - # 17 (O) - [ -1.962735248260868, 0.036521890000000, 0.762163260000001 ] - [ 0.007965500000000, -1.708007268260869, 0.007965500000000 ] - [ 0.762163260000001, 0.036521890000000, -1.962735248260868 ] - # 18 (O) - [ -1.962735248260868, 0.762163260000001, 0.036521890000000 ] - [ 0.762163260000001, -1.962735248260868, 0.036521890000000 ] - [ 0.007965500000000, 0.007965500000000, -1.708007268260869 ] - # 19 (O) - [ -1.962735248260868, 0.762163260000001, -0.036521890000000 ] - 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[ 1904, 0 ] - [ 1756, 0 ] - [ 1535, 0 ] - [ 1259, 0 ] - [ 1903, 0 ] - [ 1755, 0 ]