# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/53b5cae7-a7aa-47c6-adfc-75a11b79d8f1/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 conductvities for wurtzite-AgI](https://mdr.nims.go.jp/datasets/5b7e53f9-4fde-4a05-9ec2-5fe95c0d7620) ## Fulltext phono3py: version: 2.3.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652physical_unit: atomic_mass: "AMU"space_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: - [ 4.556340561269590, 0.000000000000000, 0.000000000000000 ] # a - [ -2.278170280634795, 3.945906674352911, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.446308720723541 ] # c points: - symbol: Ag # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.001734192635380 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.501734192635380 ] mass: 107.868200 - symbol: I # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376708787364615 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876708787364615 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.219474375664614, 0.126713589870190, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.253427179740380, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134294727428764 ] # c*unit_cell: lattice: - [ 4.556340561269590, 0.000000000000000, 0.000000000000000 ] # a - [ -2.278170280634795, 3.945906674352912, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.446308720723541 ] # c points: - symbol: Ag # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.001734192635380 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.501734192635380 ] mass: 107.868200 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376708787364615 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876708787364615 ] mass: 126.904470 reduced_to: 4supercell: lattice: - [ 13.669021683808769, 0.000000000000000, 0.000000000000000 ] # a - [ -6.834510841904384, 11.837720023058734, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.892617441447081 ] # c points: - symbol: Ag # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.000867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.000867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.000867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.000867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.000867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.000867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.000867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.000867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.000867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.500867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.500867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.500867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.500867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.500867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.500867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.500867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.500867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.500867096317690 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.250867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.250867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.250867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.250867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 23 coordinates: [ 0.555555555555556, 0.444444444444444, 0.250867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 24 coordinates: [ 0.888888888888889, 0.444444444444444, 0.250867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 25 coordinates: [ 0.222222222222222, 0.777777777777778, 0.250867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 26 coordinates: [ 0.555555555555556, 0.777777777777778, 0.250867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 27 coordinates: [ 0.888888888888889, 0.777777777777778, 0.250867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 28 coordinates: [ 0.222222222222222, 0.111111111111111, 0.750867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 29 coordinates: [ 0.555555555555556, 0.111111111111111, 0.750867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 30 coordinates: [ 0.888888888888889, 0.111111111111111, 0.750867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 31 coordinates: [ 0.222222222222222, 0.444444444444444, 0.750867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 32 coordinates: [ 0.555555555555556, 0.444444444444444, 0.750867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 33 coordinates: [ 0.888888888888889, 0.444444444444444, 0.750867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 34 coordinates: [ 0.222222222222222, 0.777777777777778, 0.750867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 35 coordinates: [ 0.555555555555556, 0.777777777777778, 0.750867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 36 coordinates: [ 0.888888888888889, 0.777777777777778, 0.750867096317690 ] mass: 107.868200 reduced_to: 19 - symbol: I # 37 coordinates: [ 0.111111111111111, 0.222222222222222, 0.188354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.444444444444444, 0.222222222222222, 0.188354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.777777777777778, 0.222222222222222, 0.188354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.111111111111111, 0.555555555555555, 0.188354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.444444444444444, 0.555555555555555, 0.188354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 42 coordinates: [ 0.777777777777778, 0.555555555555555, 0.188354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 43 coordinates: [ 0.111111111111111, 0.888888888888889, 0.188354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 44 coordinates: [ 0.444444444444444, 0.888888888888889, 0.188354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 45 coordinates: [ 0.777777777777778, 0.888888888888889, 0.188354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 46 coordinates: [ 0.111111111111111, 0.222222222222222, 0.688354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 47 coordinates: [ 0.444444444444444, 0.222222222222222, 0.688354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 48 coordinates: [ 0.777777777777778, 0.222222222222222, 0.688354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 49 coordinates: [ 0.111111111111111, 0.555555555555555, 0.688354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.688354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.688354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.688354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.688354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.688354393682308 ] mass: 126.904470 reduced_to: 37 - symbol: I # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.438354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.438354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.438354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.438354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.438354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.438354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.438354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.438354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.438354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.938354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.938354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.938354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.938354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938354393682308 ] mass: 126.904470 reduced_to: 55 - symbol: I # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938354393682308 ] mass: 126.904470 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.556340561269590, 0.000000000000000, 0.000000000000000 ] # a - [ -2.278170280634795, 3.945906674352911, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.446308720723541 ] # c points: - symbol: Ag # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.001734192635380 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.501734192635380 ] mass: 107.868200 - symbol: I # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376708787364615 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876708787364615 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.219474375664614, 0.126713589870190, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.253427179740380, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134294727428764 ] # c*phonon_supercell: lattice: - [ 22.781702806347948, 0.000000000000000, 0.000000000000000 ] # a - [ -11.390851403173974, 19.729533371764557, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.338926162170623 ] # c points: - symbol: Ag # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000578064211793 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.333911397545127 ] mass: 107.868200 reduced_to: 1 - 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