# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ff918e69-b626-4f0a-a773-0079fa2791d9/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 Ba2ZnN2 / I4/mmm (139) / materials id 9307](https://mdr.nims.go.jp/datasets/4402bc09-127a-4735-b88f-be2bb457bef4) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.074086804999999, 2.074086804999999, 6.439474485000000 ] # a - [ 2.074086804999999, -2.074086804999999, 6.439474485000000 ] # b - [ 2.074086804999999, 2.074086804999999, -6.439474485000000 ] # c points: - symbol: N # 1 coordinates: [ 0.141492881850458, 0.141492881850458, 0.000000000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.858507118149542, 0.858507118149542, 0.000000000000000 ] mass: 14.006700 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Ba # 4 coordinates: [ 0.345316694902047, 0.345316694902047, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.654683305097953, 0.654683305097953, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.241069948853949, 0.077646087606169 ] # a* - [ 0.241069948853949, 0.000000000000000, 0.077646087606169 ] # b* - [ 0.241069948853949, 0.241069948853949, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.148173609999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.148173609999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.878948970000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.141492881850458 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.358507118149542 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.641492881850458 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.858507118149542 ] mass: 14.006700 reduced_to: 2 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.345316694902047 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.154683305097953 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.845316694902047 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.654683305097953 ] mass: 137.327000 reduced_to: 8supercell: lattice: - [ 12.444520829999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.444520829999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.878948970000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.141492881850458 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.141492881850458 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.141492881850458 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.141492881850458 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.141492881850458 ] mass: 14.006700 reduced_to: 1 - 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