# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79af5d7d-ff12-48ea-a417-7e51059ca09d/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 In2S3 / I4_1/amd (141) / materials id 22216](https://mdr.nims.go.jp/datasets/83fca653-5036-4f83-8b32-f10ade1fd3d4)

## 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: "I4_1/amd"  number: 141  Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.810793010000000,     3.810793010000000,    16.218368640000001 ] # a  - [     3.810793010000000,    -3.810793010000000,    16.218368640000001 ] # b  - [     3.810793010000000,     3.810793010000000,   -16.218368640000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.939081730000000,  0.212095670000000,  0.726986060000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.787904330000000,  0.514890390000000,  0.726986060000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.787904330000000,  0.060918270000000,  0.273013940000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.264890390000000,  0.037904330000000,  0.226986060000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.810918270000000,  0.037904330000000,  0.773013940000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.962095670000000,  0.189081730000000,  0.226986060000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.962095670000000,  0.735109610000000,  0.773013940000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.485109610000000,  0.212095670000000,  0.273013940000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.287877460000000,  0.546794870000000,  0.741082590000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.453205130000000,  0.194287720000000,  0.741082590000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.453205130000000,  0.712122540000000,  0.258917410000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.944287720000000,  0.703205130000000,  0.241082590000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.462122540000000,  0.703205130000000,  0.758917410000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.296794870000000,  0.537877460000000,  0.241082590000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.296794870000000,  0.055712280000000,  0.758917410000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.805712280000000,  0.546794870000000,  0.258917410000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.617003100000000,  0.374051340000000,  0.242951760000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.124051340000000,  0.867003100000000,  0.742951760000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.124051340000000,  0.381099580000000,  0.257048240000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.618900420000000,  0.875948660000000,  0.742951760000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.132996900000000,  0.875948660000000,  0.257048240000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.625948660000000,  0.868900420000000,  0.242951760000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.625948660000000,  0.382996900000000,  0.757048240000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.131099580000000,  0.374051340000000,  0.757048240000000 ]    mass: 32.065000  - symbol: In # 25    coordinates: [  0.579475510000000,  0.079475510000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 26    coordinates: [  0.829475510000000,  0.829475510000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 27    coordinates: [  0.170524490000000,  0.170524490000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 28    coordinates: [  0.920524490000000,  0.420524490000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 29    coordinates: [  0.061962570000000,  0.292718130000000,  0.769244440000000 ]    mass: 114.818000  - symbol: In # 30    coordinates: [  0.707281870000000,  0.476526310000000,  0.769244440000000 ]    mass: 114.818000  - symbol: In # 31    coordinates: [  0.707281870000000,  0.938037430000000,  0.230755560000000 ]    mass: 114.818000  - symbol: In # 32    coordinates: [  0.226526310000000,  0.957281870000000,  0.269244440000000 ]    mass: 114.818000  - symbol: In # 33    coordinates: [  0.688037430000000,  0.957281870000000,  0.730755560000000 ]    mass: 114.818000  - symbol: In # 34    coordinates: [  0.042718130000000,  0.311962570000000,  0.269244440000000 ]    mass: 114.818000  - symbol: In # 35    coordinates: [  0.042718130000000,  0.773473690000000,  0.730755560000000 ]    mass: 114.818000  - symbol: In # 36    coordinates: [  0.523473690000000,  0.292718130000000,  0.230755560000000 ]    mass: 114.818000  - symbol: In # 37    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 114.818000  - symbol: In # 38    coordinates: [  0.375000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 114.818000  - symbol: In # 39    coordinates: [  0.375000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 114.818000  - symbol: In # 40    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.131206286641110,     0.030829241281816 ] # a*  - [     0.131206286641110,     0.000000000000000,     0.030829241281816 ] # b*  - [     0.131206286641110,     0.131206286641110,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.621586020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.621586020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    32.436737280000003 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500000000000000,  0.226986060000000,  0.712095670000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.726986060000000,  0.000000000000000,  0.787904330000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.273013940000000,  0.000000000000000,  0.787904330000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.226986060000000,  0.037904330000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.773013940000000,  0.037904330000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.226986060000000,  0.000000000000000,  0.962095670000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.773013940000000,  0.000000000000000,  0.962095670000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.773013940000000,  0.712095670000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.500000000000000,  0.241082590000000,  0.046794870000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.241082590000000,  0.500000000000000,  0.953205130000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.758917410000000,  0.500000000000000,  0.953205130000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.000000000000000,  0.241082590000000,  0.703205130000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.758917410000000,  0.703205130000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.741082590000000,  0.500000000000000,  0.796794870000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.258917410000000,  0.500000000000000,  0.796794870000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.500000000000000,  0.758917410000000,  0.046794870000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.500000000000000,  0.742951760000000,  0.874051340000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.742951760000000,  0.000000000000000,  0.124051340000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.257048240000000,  0.000000000000000,  0.124051340000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.000000000000000,  0.742951760000000,  0.875948660000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.257048240000000,  0.875948660000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.242951760000000,  0.000000000000000,  0.625948660000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.757048240000000,  0.000000000000000,  0.625948660000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.500000000000000,  0.257048240000000,  0.874051340000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.000000000000000,  0.726986060000000,  0.212095670000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.226986060000000,  0.500000000000000,  0.287904330000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.773013940000000,  0.500000000000000,  0.287904330000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.500000000000000,  0.726986060000000,  0.537904330000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.500000000000000,  0.273013940000000,  0.537904330000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.726986060000000,  0.500000000000000,  0.462095670000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.273013940000000,  0.500000000000000,  0.462095670000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.000000000000000,  0.273013940000000,  0.212095670000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 33    coordinates: [  0.000000000000000,  0.741082590000000,  0.546794870000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.741082590000000,  0.000000000000000,  0.453205130000000 ]    mass: 32.065000    reduced_to: 10  - 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symbol: S  # 43    coordinates: [  0.757048240000000,  0.500000000000000,  0.624051340000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 44    coordinates: [  0.500000000000000,  0.242951760000000,  0.375948660000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 45    coordinates: [  0.500000000000000,  0.757048240000000,  0.375948660000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 46    coordinates: [  0.742951760000000,  0.500000000000000,  0.125948660000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 47    coordinates: [  0.257048240000000,  0.500000000000000,  0.125948660000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 48    coordinates: [  0.000000000000000,  0.757048240000000,  0.374051340000000 ]    mass: 32.065000    reduced_to: 24  - symbol: In # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.079475510000000 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.829475510000000 ]    mass: 114.818000    reduced_to: 50  - symbol: In # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.670524490000000 ]    mass: 114.818000    reduced_to: 51  - symbol: In # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.920524490000000 ]    mass: 114.818000    reduced_to: 52  - symbol: In # 53    coordinates: [  0.500000000000000,  0.269244440000000,  0.792718130000000 ]    mass: 114.818000    reduced_to: 53  - symbol: In # 54    coordinates: [  0.769244440000000,  0.000000000000000,  0.707281870000000 ]    mass: 114.818000    reduced_to: 54  - symbol: In # 55    coordinates: [  0.230755560000000,  0.000000000000000,  0.707281870000000 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 56    coordinates: [  0.000000000000000,  0.269244440000000,  0.957281870000000 ]    mass: 114.818000    reduced_to: 56  - symbol: In # 57    coordinates: [  0.000000000000000,  0.730755560000000,  0.957281870000000 ]    mass: 114.818000    reduced_to: 57  - symbol: In # 58    coordinates: [  0.269244440000000,  0.000000000000000,  0.042718130000000 ]    mass: 114.818000    reduced_to: 58  - symbol: In # 59    coordinates: [  0.730755560000000,  0.000000000000000,  0.042718130000000 ]    mass: 114.818000    reduced_to: 59  - symbol: In # 60    coordinates: [  0.500000000000000,  0.730755560000000,  0.792718130000000 ]    mass: 114.818000    reduced_to: 60  - symbol: In # 61    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 61  - symbol: In # 62    coordinates: [  0.750000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 62  - symbol: In # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 63  - symbol: In # 64    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 64  - symbol: In # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.579475510000000 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 66    coordinates: [  0.500000000000000,  0.500000000000000,  0.329475510000000 ]    mass: 114.818000    reduced_to: 50  - symbol: In # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.170524490000000 ]    mass: 114.818000    reduced_to: 51  - symbol: In # 68    coordinates: [  0.000000000000000,  0.500000000000000,  0.420524490000000 ]    mass: 114.818000    reduced_to: 52  - symbol: In # 69    coordinates: [  0.000000000000000,  0.769244440000000,  0.292718130000000 ]    mass: 114.818000    reduced_to: 53  - symbol: In # 70    coordinates: [  0.269244440000000,  0.500000000000000,  0.207281870000000 ]    mass: 114.818000    reduced_to: 54  - symbol: In # 71    coordinates: [  0.730755560000000,  0.500000000000000,  0.207281870000000 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 72    coordinates: [  0.500000000000000,  0.769244440000000,  0.457281870000000 ]    mass: 114.818000    reduced_to: 56  - symbol: In # 73    coordinates: [  0.500000000000000,  0.230755560000000,  0.457281870000000 ]    mass: 114.818000    reduced_to: 57  - symbol: In # 74    coordinates: [  0.769244440000000,  0.500000000000000,  0.542718130000000 ]    mass: 114.818000    reduced_to: 58  - symbol: In # 75    coordinates: [  0.230755560000000,  0.500000000000000,  0.542718130000000 ]    mass: 114.818000    reduced_to: 59  - symbol: In # 76    coordinates: [  0.000000000000000,  0.230755560000000,  0.292718130000000 ]    mass: 114.818000    reduced_to: 60  - symbol: In # 77    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 61  - symbol: In # 78    coordinates: [  0.250000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 62  - symbol: In # 79    coordinates: [  0.750000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 63  - symbol: In # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 64supercell:  lattice:  - [     7.621586020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.621586020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    32.436737280000003 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500000000000000,  0.226986060000000,  0.712095670000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.726986060000000,  0.000000000000000,  0.787904330000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.273013940000000,  0.000000000000000,  0.787904330000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.226986060000000,  0.037904330000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.773013940000000,  0.037904330000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.226986060000000,  0.000000000000000,  0.962095670000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.773013940000000,  0.000000000000000,  0.962095670000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.773013940000000,  0.712095670000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.500000000000000,  0.241082590000000,  0.046794870000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.241082590000000,  0.500000000000000,  0.953205130000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.758917410000000,  0.500000000000000,  0.953205130000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.000000000000000,  0.241082590000000,  0.703205130000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.758917410000000,  0.703205130000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.741082590000000,  0.500000000000000,  0.796794870000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.258917410000000,  0.500000000000000,  0.796794870000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.500000000000000,  0.758917410000000,  0.046794870000000 ]    mass: 32.065000    reduced_to: 16  - 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