# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ccc62e6-1b7d-4525-a265-61a1249ff56c/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 [Phono3py input data to calculate lattice thermal conductivities for wurtzite-AgI (PBE)](https://mdr.nims.go.jp/datasets/823643ab-c5f9-49be-a37c-07b09f670261) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.670091569238297, 0.000000000000000, 0.000000000000000 ] # a - [ -2.335045784619148, 4.044417936959899, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.639086716683686 ] # c points: - symbol: Ag # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001863836824509 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501863836824509 ] mass: 107.868200 - symbol: I # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376579148478388 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876579148478388 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.214128563685337, 0.123627183884917, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.247254367769835, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130905700784363 ] # c*unit_cell: lattice: - [ 4.670091569238298, 0.000000000000000, 0.000000000000000 ] # a - [ -2.335045784619149, 4.044417936959899, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.639086716683686 ] # c points: - symbol: Ag # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001863836824509 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501863836824509 ] mass: 107.868200 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376579148478388 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876579148478388 ] mass: 126.904470 reduced_to: 4supercell: lattice: - [ 14.010274707714892, 0.000000000000000, 0.000000000000000 ] # a - [ -7.005137353857446, 12.133253810879697, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.278173433367373 ] # c points: - symbol: Ag # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.000931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.000931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.000931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.000931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.000931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.000931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.000931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.000931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.000931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.500931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.500931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.500931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.500931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.500931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.500931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.500931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.500931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.500931918412254 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.250931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.250931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.250931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.250931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.250931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.250931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.250931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.250931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.250931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.750931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.750931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.750931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.750931918412254 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.750931918412254 ] mass: 107.868200 reduced_to: 19 - 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symbol: I # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.438289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.438289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.438289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.438289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.938289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.938289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.938289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.938289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.938289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.938289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.938289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.938289574239194 ] mass: 126.904470 reduced_to: 55 - symbol: I # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.938289574239194 ] mass: 126.904470 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.670091569238297, 0.000000000000000, 0.000000000000000 ] # a - [ -2.335045784619148, 4.044417936959899, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.639086716683686 ] # c points: - symbol: Ag # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.001863836824509 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.501863836824509 ] mass: 107.868200 - symbol: I # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.376579148478388 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.876579148478388 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.214128563685337, 0.123627183884917, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.247254367769835, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130905700784363 ] # c*phonon_supercell: lattice: - [ 23.350457846191489, 0.000000000000000, 0.000000000000000 ] # a - [ -11.675228923095744, 20.222089684799496, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.917260150051060 ] # c points: - symbol: Ag # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000621278941503 ] mass: 107.868200 reduced_to: 1 - 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# 1 (Ag) - [ 1.235915000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.235915000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.275690000000000 ] - # 2 (Ag) - [ 1.235915000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.235915000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.275690000000000 ] - # 3 (I) - [ -1.235915000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.235915000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.275690000000000 ] - # 4 (I) - [ -1.235915000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.235915000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.275690000000000 ] dielectric_constant: - [ 5.031000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.031000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.093000000000000 ] unit_conversion_factor: 14.400000phonon_displacements:- atom: 1 displacement: [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 forces: - 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