# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ab2a810-9f45-4fd5-bcc3-4d022b7c9edb/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 CdInBr3 / Pnma (62) / materials id 505222](https://mdr.nims.go.jp/datasets/412a2f28-af27-40c4-8b4d-0742606f7ac1)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.291514780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.073460039999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.090419710000001 ] # c  points:  - symbol: In # 1    coordinates: [  0.053747090000000,  0.250000000000000,  0.677151920000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.946252910000000,  0.750000000000000,  0.322848080000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.553747090000000,  0.250000000000000,  0.822848080000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.446252910000000,  0.750000000000000,  0.177151920000000 ]    mass: 114.818000  - symbol: Cd # 5    coordinates: [  0.331095980000000,  0.250000000000000,  0.443925760000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.668904020000000,  0.750000000000000,  0.556074240000000 ]    mass: 112.411000  - symbol: Cd # 7    coordinates: [  0.831095980000000,  0.250000000000000,  0.056074240000000 ]    mass: 112.411000  - symbol: Cd # 8    coordinates: [  0.168904020000000,  0.750000000000000,  0.943925760000000 ]    mass: 112.411000  - symbol: Br # 9    coordinates: [  0.838439890000000,  0.250000000000000,  0.491393100000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.161560110000000,  0.750000000000000,  0.508606900000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.338439890000000,  0.250000000000000,  0.008606900000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.661560110000000,  0.750000000000000,  0.991393100000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.207559440000000,  0.250000000000000,  0.283543010000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.792440560000000,  0.750000000000000,  0.716456990000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.707559440000000,  0.250000000000000,  0.216456990000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.292440560000000,  0.750000000000000,  0.783543010000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.477098400000000,  0.250000000000000,  0.606592380000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.522901600000000,  0.750000000000000,  0.393407620000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.977098400000000,  0.250000000000000,  0.893407620000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.022901600000000,  0.750000000000000,  0.106592380000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.107625077684050,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.245491545315368,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.066267209210711 ] # c*unit_cell:  lattice:  - [     9.291514780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.073460040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.090419710000001 ] # c  points:  - symbol: In # 1    coordinates: [  0.053747090000000,  0.250000000000000,  0.677151920000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.946252910000000,  0.750000000000000,  0.322848080000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.553747090000000,  0.250000000000000,  0.822848080000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.446252910000000,  0.750000000000000,  0.177151920000000 ]    mass: 114.818000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.331095980000000,  0.250000000000000,  0.443925760000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.668904020000000,  0.750000000000000,  0.556074240000000 ]    mass: 112.411000    reduced_to: 6  - symbol: Cd # 7    coordinates: [  0.831095980000000,  0.250000000000000,  0.056074240000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.168904020000000,  0.750000000000000,  0.943925760000000 ]    mass: 112.411000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.838439890000000,  0.250000000000000,  0.491393100000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.161560110000000,  0.750000000000000,  0.508606900000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.338439890000000,  0.250000000000000,  0.008606900000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.661560110000000,  0.750000000000000,  0.991393100000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.207559440000000,  0.250000000000000,  0.283543010000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.792440560000000,  0.750000000000000,  0.716456990000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.707559440000000,  0.250000000000000,  0.216456990000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.292440560000000,  0.750000000000000,  0.783543010000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.477098400000000,  0.250000000000000,  0.606592380000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.522901600000000,  0.750000000000000,  0.393407620000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.977098400000000,  0.250000000000000,  0.893407620000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.022901600000000,  0.750000000000000,  0.106592380000000 ]    mass: 79.904000    reduced_to: 20supercell:  lattice:  - [    18.583029560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.220380119999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.090419710000001 ] # c  points:  - symbol: In # 1    coordinates: [  0.026873545000000,  0.083333333333333,  0.677151920000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.526873545000000,  0.083333333333333,  0.677151920000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.026873545000000,  0.416666666666667,  0.677151920000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.526873545000000,  0.416666666666667,  0.677151920000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 5    coordinates: [  0.026873545000000,  0.750000000000000,  0.677151920000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.526873545000000,  0.750000000000000,  0.677151920000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 7    coordinates: [  0.473126455000000,  0.250000000000000,  0.322848080000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.973126455000000,  0.250000000000000,  0.322848080000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 9    coordinates: [  0.473126455000000,  0.583333333333333,  0.322848080000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 10    coordinates: [  0.973126455000000,  0.583333333333333,  0.322848080000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 11    coordinates: [  0.473126455000000,  0.916666666666667,  0.322848080000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 12    coordinates: [  0.973126455000000,  0.916666666666667,  0.322848080000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 13    coordinates: [  0.276873545000000,  0.083333333333333,  0.822848080000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 14    coordinates: [  0.776873545000000,  0.083333333333333,  0.822848080000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 15    coordinates: [  0.276873545000000,  0.416666666666667,  0.822848080000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 16    coordinates: [  0.776873545000000,  0.416666666666667,  0.822848080000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 17    coordinates: [  0.276873545000000,  0.750000000000000,  0.822848080000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 18    coordinates: [  0.776873545000000,  0.750000000000000,  0.822848080000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 19    coordinates: [  0.223126455000000,  0.250000000000000,  0.177151920000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.723126455000000,  0.250000000000000,  0.177151920000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 21    coordinates: [  0.223126455000000,  0.583333333333333,  0.177151920000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 22    coordinates: [  0.723126455000000,  0.583333333333333,  0.177151920000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 23    coordinates: [  0.223126455000000,  0.916666666666667,  0.177151920000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 24    coordinates: [  0.723126455000000,  0.916666666666667,  0.177151920000000 ]    mass: 114.818000    reduced_to: 19  - symbol: Cd # 25    coordinates: [  0.165547990000000,  0.083333333333333,  0.443925760000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 26    coordinates: [  0.665547990000000,  0.083333333333333,  0.443925760000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 27    coordinates: [  0.165547990000000,  0.416666666666667,  0.443925760000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 28    coordinates: [  0.665547990000000,  0.416666666666667,  0.443925760000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 29    coordinates: [  0.165547990000000,  0.750000000000000,  0.443925760000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 30    coordinates: [  0.665547990000000,  0.750000000000000,  0.443925760000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 31    coordinates: [  0.334452010000000,  0.250000000000000,  0.556074240000000 ]    mass: 112.411000    reduced_to: 31  - symbol: Cd # 32    coordinates: [  0.834452010000000,  0.250000000000000,  0.556074240000000 ]    mass: 112.411000    reduced_to: 31  - symbol: Cd # 33    coordinates: [  0.334452010000000,  0.583333333333333,  0.556074240000000 ]    mass: 112.411000    reduced_to: 31  - symbol: Cd # 34    coordinates: [  0.834452010000000,  0.583333333333333,  0.556074240000000 ]    mass: 112.411000    reduced_to: 31  - symbol: Cd # 35    coordinates: [  0.334452010000000,  0.916666666666667,  0.556074240000000 ]    mass: 112.411000    reduced_to: 31  - symbol: Cd # 36    coordinates: [  0.834452010000000,  0.916666666666667,  0.556074240000000 ]    mass: 112.411000    reduced_to: 31  - symbol: Cd # 37    coordinates: [  0.415547990000000,  0.083333333333333,  0.056074240000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 38    coordinates: [  0.915547990000000,  0.083333333333333,  0.056074240000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 39    coordinates: [  0.415547990000000,  0.416666666666667,  0.056074240000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 40    coordinates: [  0.915547990000000,  0.416666666666667,  0.056074240000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 41    coordinates: [  0.415547990000000,  0.750000000000000,  0.056074240000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 42    coordinates: [  0.915547990000000,  0.750000000000000,  0.056074240000000 ]    mass: 112.411000    reduced_to: 37  - symbol: Cd # 43    coordinates: [  0.084452010000000,  0.250000000000000,  0.943925760000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 44    coordinates: [  0.584452010000000,  0.250000000000000,  0.943925760000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 45    coordinates: [  0.084452010000000,  0.583333333333333,  0.943925760000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 46    coordinates: [  0.584452010000000,  0.583333333333333,  0.943925760000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 47    coordinates: [  0.084452010000000,  0.916666666666667,  0.943925760000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 48    coordinates: [  0.584452010000000,  0.916666666666667,  0.943925760000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Br # 49    coordinates: [  0.419219945000000,  0.083333333333333,  0.491393100000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.919219945000000,  0.083333333333333,  0.491393100000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.419219945000000,  0.416666666666667,  0.491393100000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.919219945000000,  0.416666666666667,  0.491393100000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.419219945000000,  0.750000000000000,  0.491393100000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.919219945000000,  0.750000000000000,  0.491393100000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.080780055000000,  0.250000000000000,  0.508606900000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.580780055000000,  0.250000000000000,  0.508606900000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.080780055000000,  0.583333333333333,  0.508606900000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 58    coordinates: [  0.580780055000000,  0.583333333333333,  0.508606900000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 59    coordinates: [  0.080780055000000,  0.916666666666667,  0.508606900000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 60    coordinates: [  0.580780055000000,  0.916666666666667,  0.508606900000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 61    coordinates: [  0.169219945000000,  0.083333333333333,  0.008606900000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.669219945000000,  0.083333333333333,  0.008606900000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.169219945000000,  0.416666666666667,  0.008606900000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.669219945000000,  0.416666666666667,  0.008606900000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.169219945000000,  0.750000000000000,  0.008606900000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.669219945000000,  0.750000000000000,  0.008606900000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.330780055000000,  0.250000000000000,  0.991393100000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 68    coordinates: [  0.830780055000000,  0.250000000000000,  0.991393100000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 69    coordinates: [  0.330780055000000,  0.583333333333333,  0.991393100000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 70    coordinates: [  0.830780055000000,  0.583333333333333,  0.991393100000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 71    coordinates: [  0.330780055000000,  0.916666666666667,  0.991393100000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 72    coordinates: [  0.830780055000000,  0.916666666666667,  0.991393100000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 73    coordinates: [  0.103779720000000,  0.083333333333333,  0.283543010000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.603779720000000,  0.083333333333333,  0.283543010000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.103779720000000,  0.416666666666667,  0.283543010000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.603779720000000,  0.416666666666667,  0.283543010000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.103779720000000,  0.750000000000000,  0.283543010000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.603779720000000,  0.750000000000000,  0.283543010000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.396220280000000,  0.250000000000000,  0.716456990000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 80    coordinates: [  0.896220280000000,  0.250000000000000,  0.716456990000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 81    coordinates: [  0.396220280000000,  0.583333333333333,  0.716456990000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 82    coordinates: [  0.896220280000000,  0.583333333333333,  0.716456990000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 83    coordinates: [  0.396220280000000,  0.916666666666667,  0.716456990000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 84    coordinates: [  0.896220280000000,  0.916666666666667,  0.716456990000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 85    coordinates: [  0.353779720000000,  0.083333333333333,  0.216456990000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 86    coordinates: [  0.853779720000000,  0.083333333333333,  0.216456990000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 87    coordinates: [  0.353779720000000,  0.416666666666667,  0.216456990000000 ]    mass: 79.904000    reduced_to: 85  - 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