# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db712992-ed95-4892-943c-0b998fa56872/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

[Ab-initio phonon calculation for SiC / P3m1 (156) / materials id 568619](https://mdr.nims.go.jp/datasets/8dda2f62-718b-4939-8f81-ba8c15bb5608)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P3m1"  number: 156  Hall_symbol: "P 3 -2\""supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.080368340000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.540184170000000,     2.667677240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.598721660000001 ] # c  points:  - symbol: Si # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.399649230000000 ]    mass: 28.085500  - symbol: Si # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.800134830000000 ]    mass: 28.085500  - symbol: Si # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.000173390000000 ]    mass: 28.085500  - symbol: Si # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.199914550000000 ]    mass: 28.085500  - symbol: Si # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.599759190000000 ]    mass: 28.085500  - symbol: C  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.950508740000000 ]    mass: 12.010700  - symbol: C  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.349943330000000 ]    mass: 12.010700  - symbol: C  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.150133430000000 ]    mass: 12.010700  - symbol: C  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.549655910000000 ]    mass: 12.010700  - symbol: C  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.750127400000000 ]    mass: 12.010700  reciprocal_lattice: # without 2pi  - [     0.324636501101034,     0.187428970980013,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.374857941960025,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.079373132210304 ] # c*unit_cell:  lattice:  - [     3.080368340000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.540184170000000,     2.667677240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.598721660000001 ] # c  points:  - symbol: Si # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.399649230000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.800134830000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.000173390000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.199914550000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.599759190000000 ]    mass: 28.085500    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.950508740000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.349943330000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.150133430000000 ]    mass: 12.010700    reduced_to: 8  - symbol: C  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.549655910000000 ]    mass: 12.010700    reduced_to: 9  - symbol: C  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.750127400000000 ]    mass: 12.010700    reduced_to: 10supercell:  lattice:  - [     9.241105020000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.620552510000000,     8.003031720000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.598721660000001 ] # c  points:  - symbol: Si # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.399649230000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.399649230000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.399649230000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.399649230000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.399649230000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.399649230000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.399649230000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.399649230000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.399649230000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.800134830000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.800134830000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.800134830000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.800134830000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.800134830000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.800134830000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.800134830000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.800134830000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.800134830000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.000173390000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.000173390000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.000173390000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.000173390000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.000173390000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.000173390000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.000173390000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.000173390000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.000173390000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.199914550000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.199914550000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.199914550000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.199914550000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.199914550000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.199914550000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.199914550000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.199914550000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.199914550000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.599759190000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.599759190000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.599759190000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.599759190000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.599759190000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.599759190000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.599759190000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.599759190000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.599759190000000 ]    mass: 28.085500    reduced_to: 37  - symbol: C  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.950508740000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.950508740000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.950508740000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.950508740000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.950508740000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.950508740000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.950508740000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.950508740000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.950508740000000 ]    mass: 12.010700    reduced_to: 46  - symbol: C  # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.349943330000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.349943330000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.349943330000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.349943330000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.349943330000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.349943330000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.349943330000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.349943330000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.349943330000000 ]    mass: 12.010700    reduced_to: 55  - symbol: C  # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.150133430000000 ]    mass: 12.010700    reduced_to: 64  - symbol: C  # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.150133430000000 ]    mass: 12.010700    reduced_to: 64  - symbol: C  # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.150133430000000 ]    mass: 12.010700    reduced_to: 64  - symbol: C  # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.150133430000000 ]    mass: 12.010700    reduced_to: 64  - symbol: C  # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.150133430000000 ]    mass: 12.010700    reduced_to: 64  - symbol: C  # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.150133430000000 ]    mass: 12.010700    reduced_to: 64  - symbol: C  # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.150133430000000 ]    mass: 12.010700    reduced_to: 64  - symbol: C  # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.150133430000000 ]    mass: 12.010700    reduced_to: 64  - symbol: C  # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.150133430000000 ]    mass: 12.010700    reduced_to: 64  - symbol: C  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.549655910000000 ]    mass: 12.010700    reduced_to: 73  - symbol: C  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.549655910000000 ]    mass: 12.010700    reduced_to: 73  - symbol: C  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.549655910000000 ]    mass: 12.010700    reduced_to: 73  - symbol: C  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.549655910000000 ]    mass: 12.010700    reduced_to: 73  - symbol: C  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.549655910000000 ]    mass: 12.010700    reduced_to: 73  - symbol: C  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.549655910000000 ]    mass: 12.010700    reduced_to: 73  - symbol: C  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.549655910000000 ]    mass: 12.010700    reduced_to: 73  - symbol: C  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.549655910000000 ]    mass: 12.010700    reduced_to: 73  - symbol: C  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.549655910000000 ]    mass: 12.010700    reduced_to: 73  - symbol: C  # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.750127400000000 ]    mass: 12.010700    reduced_to: 82  - symbol: C  # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.750127400000000 ]    mass: 12.010700    reduced_to: 82  - symbol: C  # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.750127400000000 ]    mass: 12.010700    reduced_to: 82  - symbol: C  # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.750127400000000 ]    mass: 12.010700    reduced_to: 82  - symbol: C  # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.750127400000000 ]    mass: 12.010700    reduced_to: 82  - symbol: C  # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.750127400000000 ]    mass: 12.010700    reduced_to: 82  - symbol: C  # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.750127400000000 ]    mass: 12.010700    reduced_to: 82  - symbol: C  # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.750127400000000 ]    mass: 12.010700    reduced_to: 82  - symbol: C  # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.750127400000000 ]    mass: 12.010700    reduced_to: 82born_effective_charge:- # 1 (Si)  - [  2.717952450000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.717952450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.778126930000000 ]- # 2 (Si)  - [  2.674533830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.674533830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.723296090000000 ]- # 3 (Si)  - [  2.702978260000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.702978260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.917224460000000 ]- # 4 (Si)  - [  2.721634860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.721634860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.783772300000000 ]- # 5 (Si)  - [  2.691060270000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.691060270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.620198820000000 ]- # 6 (C)  - [ -2.709824010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.709824010000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.703212470000000 ]- # 7 (C)  - [ -2.713867410000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.713867410000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.783222810000000 ]- # 8 (C)  - [ -2.704755830000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.704755830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.774302830000000 ]- # 9 (C)  - [ -2.688497690000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.688497690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.798884470000000 ]- # 10 (C)  - [ -2.691214710000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.691214710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.762996040000000 ]dielectric_constant:  - [  7.309564420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.309564420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.313462750000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2541398300000000, -0.0024886700000000, -0.0009733000000000 ]  - [   0.0259310900000000, -0.0027509000000000, -0.0007313400000000 ]  - [   0.0256626400000000,  0.0027862400000000, -0.0047247900000000 ]  - [  -0.0016735400000000, -0.0186438400000000, -0.0087758800000000 ]  - [  -0.0016640500000000,  0.0186067800000000,  0.0033343600000000 ]  - [   0.0051118800000000,  0.0000135900000000, -0.0027186100000000 ]  - [  -0.0017169200000000, -0.0131086400000000, -0.0067726900000000 ]  - [   0.0051122300000000,  0.0000000200000000, -0.0026993900000000 ]  - 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