# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/359b6c26-c666-4cf7-a0bd-91da87608b2a/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 GaCuI4 / I-4 (82) / materials id 29403](https://mdr.nims.go.jp/datasets/00132bf8-a581-4286-ae93-258c0acb58b6)

## 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: "I-4"  number: 82  Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -3.046872275000000,     3.046872275000000,     5.668997500000000 ] # a  - [     3.046872275000000,    -3.046872275000000,     5.668997500000000 ] # b  - [     3.046872275000000,     3.046872275000000,    -5.668997500000000 ] # c  points:  - symbol: Cu # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000  - symbol: Ga # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: I  # 3    coordinates: [  0.627065800000000,  0.123407710000000,  0.992659830000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.876592290000000,  0.869252120000000,  0.503658090000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.365594030000000,  0.372934200000000,  0.496341910000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.130747880000000,  0.634405970000000,  0.007340170000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.164102710869296,     0.088199015787183 ] # a*  - [     0.164102710869296,     0.000000000000000,     0.088199015787183 ] # b*  - [     0.164102710869296,     0.164102710869296,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.093744550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.093744550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.337994999999999 ] # c  points:  - symbol: Cu # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Ga # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 3  - symbol: I  # 5    coordinates: [  0.244500870000000,  0.748158960000000,  0.878906840000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.248158960000000,  0.255499130000000,  0.621093160000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.751841040000000,  0.744500870000000,  0.621093160000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.755499130000000,  0.251841040000000,  0.878906840000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.744500870000000,  0.248158960000000,  0.378906840000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 10    coordinates: [  0.748158960000000,  0.755499130000000,  0.121093160000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 11    coordinates: [  0.251841040000000,  0.244500870000000,  0.121093160000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 12    coordinates: [  0.255499130000000,  0.751841040000000,  0.378906840000000 ]    mass: 126.904470    reduced_to: 8supercell:  lattice:  - [    12.187489100000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.187489100000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.675989999999999 ] # c  points:  - symbol: Cu # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Ga # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: I  # 33    coordinates: [  0.122250435000000,  0.374079480000000,  0.439453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.622250435000000,  0.374079480000000,  0.439453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.122250435000000,  0.874079480000000,  0.439453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.622250435000000,  0.874079480000000,  0.439453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.122250435000000,  0.374079480000000,  0.939453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 38    coordinates: [  0.622250435000000,  0.374079480000000,  0.939453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 39    coordinates: [  0.122250435000000,  0.874079480000000,  0.939453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 40    coordinates: [  0.622250435000000,  0.874079480000000,  0.939453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 41    coordinates: [  0.124079480000000,  0.127749565000000,  0.310546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.624079480000000,  0.127749565000000,  0.310546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 43    coordinates: [  0.124079480000000,  0.627749565000000,  0.310546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 44    coordinates: [  0.624079480000000,  0.627749565000000,  0.310546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 45    coordinates: [  0.124079480000000,  0.127749565000000,  0.810546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 46    coordinates: [  0.624079480000000,  0.127749565000000,  0.810546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 47    coordinates: [  0.124079480000000,  0.627749565000000,  0.810546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 48    coordinates: [  0.624079480000000,  0.627749565000000,  0.810546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 49    coordinates: [  0.375920520000000,  0.372250435000000,  0.310546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.875920520000000,  0.372250435000000,  0.310546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.375920520000000,  0.872250435000000,  0.310546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.875920520000000,  0.872250435000000,  0.310546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.375920520000000,  0.372250435000000,  0.810546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 54    coordinates: [  0.875920520000000,  0.372250435000000,  0.810546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 55    coordinates: [  0.375920520000000,  0.872250435000000,  0.810546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 56    coordinates: [  0.875920520000000,  0.872250435000000,  0.810546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 57    coordinates: [  0.377749565000000,  0.125920520000000,  0.439453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.877749565000000,  0.125920520000000,  0.439453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.377749565000000,  0.625920520000000,  0.439453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.877749565000000,  0.625920520000000,  0.439453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.377749565000000,  0.125920520000000,  0.939453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 62    coordinates: [  0.877749565000000,  0.125920520000000,  0.939453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 63    coordinates: [  0.377749565000000,  0.625920520000000,  0.939453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 64    coordinates: [  0.877749565000000,  0.625920520000000,  0.939453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 65    coordinates: [  0.372250435000000,  0.124079480000000,  0.189453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 66    coordinates: [  0.872250435000000,  0.124079480000000,  0.189453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 67    coordinates: [  0.372250435000000,  0.624079480000000,  0.189453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 68    coordinates: [  0.872250435000000,  0.624079480000000,  0.189453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 69    coordinates: [  0.372250435000000,  0.124079480000000,  0.689453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 70    coordinates: [  0.872250435000000,  0.124079480000000,  0.689453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 71    coordinates: [  0.372250435000000,  0.624079480000000,  0.689453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 72    coordinates: [  0.872250435000000,  0.624079480000000,  0.689453420000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 73    coordinates: [  0.374079480000000,  0.377749565000000,  0.060546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 74    coordinates: [  0.874079480000000,  0.377749565000000,  0.060546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 75    coordinates: [  0.374079480000000,  0.877749565000000,  0.060546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 76    coordinates: [  0.874079480000000,  0.877749565000000,  0.060546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 77    coordinates: [  0.374079480000000,  0.377749565000000,  0.560546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 78    coordinates: [  0.874079480000000,  0.377749565000000,  0.560546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 79    coordinates: [  0.374079480000000,  0.877749565000000,  0.560546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 80    coordinates: [  0.874079480000000,  0.877749565000000,  0.560546580000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 81    coordinates: [  0.125920520000000,  0.122250435000000,  0.060546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 82    coordinates: [  0.625920520000000,  0.122250435000000,  0.060546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 83    coordinates: [  0.125920520000000,  0.622250435000000,  0.060546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 84    coordinates: [  0.625920520000000,  0.622250435000000,  0.060546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 85    coordinates: [  0.125920520000000,  0.122250435000000,  0.560546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 86    coordinates: [  0.625920520000000,  0.122250435000000,  0.560546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 87    coordinates: [  0.125920520000000,  0.622250435000000,  0.560546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 88    coordinates: [  0.625920520000000,  0.622250435000000,  0.560546580000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 89    coordinates: [  0.127749565000000,  0.375920520000000,  0.189453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 90    coordinates: [  0.627749565000000,  0.375920520000000,  0.189453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 91    coordinates: [  0.127749565000000,  0.875920520000000,  0.189453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 92    coordinates: [  0.627749565000000,  0.875920520000000,  0.189453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 93    coordinates: [  0.127749565000000,  0.375920520000000,  0.689453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 94    coordinates: [  0.627749565000000,  0.375920520000000,  0.689453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 95    coordinates: [  0.127749565000000,  0.875920520000000,  0.689453420000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 96    coordinates: [  0.627749565000000,  0.875920520000000,  0.689453420000000 ]    mass: 126.904470    reduced_to: 57born_effective_charge:- # 1 (Cu)  - [  0.927608800000000,  0.090725800000000,  0.000000000000000 ]  - [ -0.090725800000000,  0.927608800000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  0.856473210000000 ]- # 2 (Ga)  - [  2.440811230000000,  0.516697390000000, -0.000000000000000 ]  - [ -0.516697390000000,  2.440811230000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.990073300000000 ]- # 3 (I)  - [ -0.926450830000000, -0.416701770000000, -0.357880330000000 ]  - [ -0.112990180000000, -0.757759190000000, -0.123628730000000 ]  - [ -0.474368030000000, -0.349094830000000, -0.961636630000000 ]- # 4 (I)  - [ -0.757759190000000,  0.112990180000000,  0.123628730000000 ]  - [  0.416701770000000, -0.926450830000000, -0.357880330000000 ]  - [  0.349094830000000, -0.474368030000000, -0.961636630000000 ]- # 5 (I)  - [ -0.757759190000000,  0.112990180000000, -0.123628730000000 ]  - [  0.416701770000000, -0.926450830000000,  0.357880330000000 ]  - [ -0.349094830000000,  0.474368030000000, -0.961636630000000 ]- # 6 (I)  - [ -0.926450830000000, -0.416701770000000,  0.357880330000000 ]  - [ -0.112990180000000, -0.757759190000000,  0.123628730000000 ]  - [  0.474368030000000,  0.349094830000000, -0.961636630000000 ]dielectric_constant:  - [  5.320001740000000, -0.000000690000000,  0.000000000000000 ]  - [  0.000000690000000,  5.320001740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.879403200000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0372297800000000, -0.0000007800000000,  0.0000615100000000 ]  - [   0.0003662400000000,  0.0000083100000000, -0.0000057900000000 ]  - [  -0.0000978700000000, -0.0000114600000000,  0.0000007200000000 ]  - [   0.0002108900000000, -0.0000017600000000,  0.0000004400000000 ]  - [  -0.0000134500000000, -0.0000021000000000,  0.0000002900000000 ]  - [   0.0000075700000000,  0.0000016600000000, -0.0000000400000000 ]  - [  -0.0000120600000000, -0.0000049200000000,  0.0000001800000000 ]  - [   0.0000028400000000, -0.0000025300000000,  0.0000000800000000 ]  - [   0.0000360400000000,  0.0000021900000000, -0.0000866900000000 ]  - [   0.0000173700000000, -0.0000053100000000,  0.0000003000000000 ]  - [   0.0000179700000000, -0.0000053100000000, -0.0000001000000000 ]  - [   0.0000363100000000,  0.0000013800000000,  0.0000845700000000 ]  - [   0.0000361400000000,  0.0000085200000000,  0.0000280000000000 ]  - [   0.0000174100000000, -0.0000123100000000, -0.0001287500000000 ]  - [   0.0000172500000000, -0.0000123600000000,  0.0001294300000000 ]  - [   0.0000362200000000,  0.0000088100000000, -0.0000284900000000 ]  - [   0.0000349600000000, -0.0000354500000000, -0.0000149000000000 ]  - [   0.0000359000000000, -0.0000365100000000,  0.0000138300000000 ]  - [  -0.0000132900000000,  0.0000248100000000, -0.0000359100000000 ]  - [  -0.0000132900000000,  0.0000243300000000,  0.0000353200000000 ]  - [   0.0020514700000000,  0.0020619200000000,  0.0017714100000000 ]  - [   0.0020655800000000,  0.0020554600000000, -0.0017707400000000 ]  - [   0.0001538500000000, -0.0002562700000000, -0.0000759300000000 ]  - 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