# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7197e8ae-b8ef-4337-862d-73e4c0e8e3ab/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 H4NCl / P-43m (215) / materials id 34337](https://mdr.nims.go.jp/datasets/a167b796-c899-48f8-998b-ba0bb975317a) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43m" number: 215 Hall_symbol: "P -4 2 3"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: - [ 3.774054050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.774054050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.774054050000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: H # 2 coordinates: [ 0.660308206840155, 0.660308206840155, 0.339691793159845 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.660308206840155, 0.339691793159845, 0.660308206840155 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.339691793159845, 0.660308206840155, 0.660308206840155 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.339691793159845, 0.339691793159845, 0.339691793159845 ] mass: 1.007940 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.264967058434153, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.264967058434153, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.264967058434153 ] # c*unit_cell: lattice: - [ 3.774054050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.774054050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.774054050000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.660308206840155, 0.660308206840155, 0.339691793159845 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.660308206840155, 0.339691793159845, 0.660308206840155 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.339691793159845, 0.660308206840155, 0.660308206840155 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.339691793159845, 0.339691793159845, 0.339691793159845 ] mass: 1.007940 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 6supercell: lattice: - [ 7.548108100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.548108100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.548108100000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.330154103420078, 0.330154103420078, 0.169845896579922 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.830154103420077, 0.330154103420078, 0.169845896579922 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.330154103420078, 0.830154103420077, 0.169845896579922 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.830154103420077, 0.830154103420077, 0.169845896579922 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.330154103420078, 0.330154103420078, 0.669845896579923 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.830154103420077, 0.330154103420078, 0.669845896579923 ] mass: 1.007940 reduced_to: 9 - symbol: H # 15 coordinates: [ 0.330154103420078, 0.830154103420077, 0.669845896579923 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.830154103420077, 0.830154103420077, 0.669845896579923 ] mass: 1.007940 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.330154103420078, 0.169845896579922, 0.330154103420078 ] mass: 1.007940 reduced_to: 17 - 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