# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01399653-2aa4-4ecc-8a3b-284a896cba1f/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 InS / Pnnm (58) / materials id 19795](https://mdr.nims.go.jp/datasets/daa8e654-02f0-4795-97c7-6dd60063a173)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     4.300154539999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.712663360000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.949762999999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.504398500000000,  0.849963010000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.495601500000000,  0.150036990000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.004398500000000,  0.650036990000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.995601500000000,  0.349963010000000,  0.000000000000000 ]    mass: 32.065000  - symbol: In # 5    coordinates: [  0.383166960000000,  0.620302230000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 6    coordinates: [  0.616833040000000,  0.379697770000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 7    coordinates: [  0.883166960000000,  0.879697770000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.116833040000000,  0.120302230000000,  0.000000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.232549781803888,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.093347467982043,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.253179747746890 ] # c*unit_cell:  lattice:  - [     4.300154540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.712663360000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.949763000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.504398500000000,  0.849963010000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.495601500000000,  0.150036990000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.004398500000000,  0.650036990000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.995601500000000,  0.349963010000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.383166960000000,  0.620302230000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.616833040000000,  0.379697770000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 6  - symbol: In # 7    coordinates: [  0.883166960000000,  0.879697770000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.116833040000000,  0.120302230000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 8supercell:  lattice:  - [    12.900463620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.425326720000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.849288999999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.168132833333333,  0.424981505000000,  0.166666666666667 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.501466166666667,  0.424981505000000,  0.166666666666667 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.834799500000000,  0.424981505000000,  0.166666666666667 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.168132833333333,  0.924981505000000,  0.166666666666667 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.501466166666667,  0.924981505000000,  0.166666666666667 ]    mass: 32.065000    reduced_to: 1  - 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