# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ad834fa-3a58-41b5-a502-12f64e19b910/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-AlN (PBE)](https://mdr.nims.go.jp/datasets/1b4491fe-72f4-40c6-a20d-bc32478a863f) ## 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: - [ 3.128495535931362, 0.000000000000000, 0.000000000000000 ] # a - [ -1.564247767965681, 2.709356609742772, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.015356915531168 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000778863374408 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500778863374408 ] mass: 26.981539 - symbol: N # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.619221136625590 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.119221136625589 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.319642457057973, 0.184545658626854, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.369091317253708, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.199387604280620 ] # c*unit_cell: lattice: - [ 3.128495535931362, 0.000000000000000, 0.000000000000000 ] # a - [ -1.564247767965681, 2.709356609742772, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.015356915531168 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000778863374408 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500778863374408 ] mass: 26.981539 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.619221136625590 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.119221136625589 ] mass: 14.006700 reduced_to: 4supercell: lattice: - [ 9.385486607794086, 0.000000000000000, 0.000000000000000 ] # a - [ -4.692743303897043, 8.128069829228316, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.030713831062336 ] # c points: - symbol: Al # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.000389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.000389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.000389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.000389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.000389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.000389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.000389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.000389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.000389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.500389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.500389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.500389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.500389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.500389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.500389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.500389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.500389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.500389431687204 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.250389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.250389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.250389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.250389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.250389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.250389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.250389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.250389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.250389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.750389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.750389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.750389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.750389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.750389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 33 coordinates: [ 0.888888888888888, 0.444444444444445, 0.750389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 34 coordinates: [ 0.222222222222221, 0.777777777777779, 0.750389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 35 coordinates: [ 0.555555555555555, 0.777777777777779, 0.750389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 36 coordinates: [ 0.888888888888888, 0.777777777777779, 0.750389431687204 ] mass: 26.981539 reduced_to: 19 - symbol: N # 37 coordinates: [ 0.111111111111112, 0.222222222222221, 0.309610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.444444444444445, 0.222222222222221, 0.309610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.777777777777779, 0.222222222222221, 0.309610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.111111111111112, 0.555555555555555, 0.309610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.444444444444445, 0.555555555555555, 0.309610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 42 coordinates: [ 0.777777777777779, 0.555555555555555, 0.309610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 43 coordinates: [ 0.111111111111112, 0.888888888888888, 0.309610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 44 coordinates: [ 0.444444444444445, 0.888888888888888, 0.309610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 45 coordinates: [ 0.777777777777779, 0.888888888888888, 0.309610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 46 coordinates: [ 0.111111111111112, 0.222222222222221, 0.809610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 47 coordinates: [ 0.444444444444445, 0.222222222222221, 0.809610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 48 coordinates: [ 0.777777777777779, 0.222222222222221, 0.809610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 49 coordinates: [ 0.111111111111112, 0.555555555555555, 0.809610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 50 coordinates: [ 0.444444444444445, 0.555555555555555, 0.809610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 51 coordinates: [ 0.777777777777779, 0.555555555555555, 0.809610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 52 coordinates: [ 0.111111111111112, 0.888888888888888, 0.809610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 53 coordinates: [ 0.444444444444445, 0.888888888888888, 0.809610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 54 coordinates: [ 0.777777777777779, 0.888888888888888, 0.809610568312795 ] mass: 14.006700 reduced_to: 37 - symbol: N # 55 coordinates: [ 0.222222222222221, 0.111111111111112, 0.059610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.555555555555555, 0.111111111111112, 0.059610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.888888888888888, 0.111111111111112, 0.059610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 58 coordinates: [ 0.222222222222221, 0.444444444444445, 0.059610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 59 coordinates: [ 0.555555555555555, 0.444444444444445, 0.059610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.059610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.059610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.059610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.059610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.559610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.559610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.559610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.559610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.559610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.559610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.559610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.559610568312795 ] mass: 14.006700 reduced_to: 55 - symbol: N # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.559610568312795 ] mass: 14.006700 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.128495535931362, 0.000000000000000, 0.000000000000000 ] # a - [ -1.564247767965681, 2.709356609742772, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.015356915531168 ] # c points: - symbol: Al # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.000778863374408 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.500778863374408 ] mass: 26.981539 - symbol: N # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.619221136625590 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.119221136625589 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.319642457057973, 0.184545658626854, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.369091317253708, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.199387604280620 ] # c*phonon_supercell: lattice: - [ 15.642477679656807, 0.000000000000000, 0.000000000000000 ] # a - [ -7.821238839828403, 13.546783048713863, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.046070746593504 ] # c points: - symbol: Al # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000259621124803 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.333592954458136 ] mass: 26.981539 reduced_to: 1 - 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# 1 (Al) - [ 2.518390000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.518390000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.679170000000000 ] - # 2 (Al) - [ 2.518390000000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.518390000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.679170000000000 ] - # 3 (N) - [ -2.518390000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.518390000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.679170000000000 ] - # 4 (N) - [ -2.518390000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.518390000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.679170000000000 ] dielectric_constant: - [ 4.464000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.464000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.685000000000000 ] unit_conversion_factor: 14.400000phonon_displacements:- atom: 1 displacement: [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 forces: - 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