# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bdc0825-3d40-4b04-9822-1cd4889de3dd/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 Sc2S3 / Fddd (70) / materials id 401](https://mdr.nims.go.jp/datasets/813101f0-d3bd-44cb-92d4-6e7ffb72b9f9)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.137697835000000,    10.914508014999999 ] # a  - [     3.659441290000000,     0.000000000000000,    10.914508014999999 ] # b  - [     3.659441290000000,     5.137697835000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.006311420000000,  0.493688580000000,  0.493688580000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.493688580000000,  0.006311420000000,  0.006311420000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.243688580000000,  0.756311420000000,  0.756311420000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.756311420000000,  0.243688580000000,  0.243688580000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.409448320000000,  0.927828260000000,  0.584980720000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.077742700000000,  0.584980720000000,  0.927828260000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.584980720000000,  0.077742700000000,  0.409448320000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.927828260000000,  0.409448320000000,  0.077742700000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.840551680000000,  0.322171740000000,  0.665019280000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.172257300000000,  0.665019280000000,  0.322171740000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.665019280000000,  0.172257300000000,  0.840551680000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.322171740000000,  0.840551680000000,  0.172257300000000 ]    mass: 32.065000  - symbol: Sc # 13    coordinates: [  0.333591260000000,  0.333591260000000,  0.166408740000000 ]    mass: 44.955912  - symbol: Sc # 14    coordinates: [  0.166408740000000,  0.166408740000000,  0.333591260000000 ]    mass: 44.955912  - symbol: Sc # 15    coordinates: [  0.916408740000000,  0.916408740000000,  0.083591260000000 ]    mass: 44.955912  - symbol: Sc # 16    coordinates: [  0.083591260000000,  0.083591260000000,  0.916408740000000 ]    mass: 44.955912  - symbol: Sc # 17    coordinates: [  0.997920590000000,  0.997920590000000,  0.502079410000000 ]    mass: 44.955912  - symbol: Sc # 18    coordinates: [  0.502079410000000,  0.502079410000000,  0.997920590000000 ]    mass: 44.955912  - symbol: Sc # 19    coordinates: [  0.252079410000000,  0.252079410000000,  0.747920590000000 ]    mass: 44.955912  - symbol: Sc # 20    coordinates: [  0.747920590000000,  0.747920590000000,  0.252079410000000 ]    mass: 44.955912  reciprocal_lattice: # without 2pi  - [    -0.136632879277590,     0.097319853377481,     0.045810585260723 ] # a*  - [     0.136632879277590,    -0.097319853377481,     0.045810585260723 ] # b*  - [     0.136632879277590,     0.097319853377481,    -0.045810585260723 ] # c*unit_cell:  lattice:  - [     7.318882580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.275395670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.829016029999998 ] # c  points:  - symbol: S  # 1    coordinates: [  0.493688580000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.006311420000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.756311420000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.243688580000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.756404490000000,  0.997214520000000,  0.168638290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.756404490000000,  0.502785480000000,  0.331361710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.743595510000000,  0.997214520000000,  0.331361710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.743595510000000,  0.502785480000000,  0.168638290000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.493595510000000,  0.752785480000000,  0.581361710000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.493595510000000,  0.247214520000000,  0.418638290000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.506404490000000,  0.752785480000000,  0.418638290000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.506404490000000,  0.247214520000000,  0.581361710000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.493688580000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.006311420000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 15    coordinates: [  0.756311420000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.243688580000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 17    coordinates: [  0.756404490000000,  0.497214520000000,  0.668638290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 18    coordinates: [  0.756404490000000,  0.002785480000000,  0.831361710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 19    coordinates: [  0.743595510000000,  0.497214520000000,  0.831361710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 20    coordinates: [  0.743595510000000,  0.002785480000000,  0.668638290000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 21    coordinates: [  0.493595510000000,  0.252785480000000,  0.081361710000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 22    coordinates: [  0.493595510000000,  0.747214520000000,  0.918638290000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 23    coordinates: [  0.506404490000000,  0.252785480000000,  0.918638290000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 24    coordinates: [  0.506404490000000,  0.747214520000000,  0.081361710000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 25    coordinates: [  0.993688580000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.506311420000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.256311420000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.743688580000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.256404490000000,  0.997214520000000,  0.668638290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.256404490000000,  0.502785480000000,  0.831361710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.243595510000000,  0.997214520000000,  0.831361710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.243595510000000,  0.502785480000000,  0.668638290000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 33    coordinates: [  0.993595510000000,  0.752785480000000,  0.081361710000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.993595510000000,  0.247214520000000,  0.918638290000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.006404490000000,  0.752785480000000,  0.918638290000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.006404490000000,  0.247214520000000,  0.081361710000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 37    coordinates: [  0.993688580000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.506311420000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 39    coordinates: [  0.256311420000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 40    coordinates: [  0.743688580000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 41    coordinates: [  0.256404490000000,  0.497214520000000,  0.168638290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 42    coordinates: [  0.256404490000000,  0.002785480000000,  0.331361710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 43    coordinates: [  0.243595510000000,  0.497214520000000,  0.331361710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 44    coordinates: [  0.243595510000000,  0.002785480000000,  0.168638290000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 45    coordinates: [  0.993595510000000,  0.252785480000000,  0.581361710000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 46    coordinates: [  0.993595510000000,  0.747214520000000,  0.418638290000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 47    coordinates: [  0.006404490000000,  0.252785480000000,  0.418638290000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 48    coordinates: [  0.006404490000000,  0.747214520000000,  0.581361710000000 ]    mass: 32.065000    reduced_to: 12  - symbol: Sc # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.333591260000000 ]    mass: 44.955912    reduced_to: 49  - symbol: Sc # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.166408740000000 ]    mass: 44.955912    reduced_to: 50  - symbol: Sc # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.416408740000000 ]    mass: 44.955912    reduced_to: 51  - symbol: Sc # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.583591260000000 ]    mass: 44.955912    reduced_to: 52  - symbol: Sc # 53    coordinates: [  0.750000000000000,  0.250000000000000,  0.497920590000000 ]    mass: 44.955912    reduced_to: 53  - symbol: Sc # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.502079410000000 ]    mass: 44.955912    reduced_to: 54  - symbol: Sc # 55    coordinates: [  0.500000000000000,  0.500000000000000,  0.252079410000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.247920590000000 ]    mass: 44.955912    reduced_to: 56  - symbol: Sc # 57    coordinates: [  0.750000000000000,  0.250000000000000,  0.833591260000000 ]    mass: 44.955912    reduced_to: 49  - symbol: Sc # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.666408740000000 ]    mass: 44.955912    reduced_to: 50  - symbol: Sc # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.916408740000000 ]    mass: 44.955912    reduced_to: 51  - symbol: Sc # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.083591260000000 ]    mass: 44.955912    reduced_to: 52  - symbol: Sc # 61    coordinates: [  0.750000000000000,  0.750000000000000,  0.997920590000000 ]    mass: 44.955912    reduced_to: 53  - symbol: Sc # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.002079410000000 ]    mass: 44.955912    reduced_to: 54  - symbol: Sc # 63    coordinates: [  0.500000000000000,  0.000000000000000,  0.752079410000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.747920590000000 ]    mass: 44.955912    reduced_to: 56  - symbol: Sc # 65    coordinates: [  0.250000000000000,  0.750000000000000,  0.833591260000000 ]    mass: 44.955912    reduced_to: 49  - symbol: Sc # 66    coordinates: [  0.250000000000000,  0.750000000000000,  0.666408740000000 ]    mass: 44.955912    reduced_to: 50  - symbol: Sc # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.916408740000000 ]    mass: 44.955912    reduced_to: 51  - symbol: Sc # 68    coordinates: [  0.000000000000000,  0.000000000000000,  0.083591260000000 ]    mass: 44.955912    reduced_to: 52  - symbol: Sc # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.997920590000000 ]    mass: 44.955912    reduced_to: 53  - symbol: Sc # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.002079410000000 ]    mass: 44.955912    reduced_to: 54  - symbol: Sc # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.752079410000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.747920590000000 ]    mass: 44.955912    reduced_to: 56  - symbol: Sc # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.333591260000000 ]    mass: 44.955912    reduced_to: 49  - symbol: Sc # 74    coordinates: [  0.250000000000000,  0.250000000000000,  0.166408740000000 ]    mass: 44.955912    reduced_to: 50  - symbol: Sc # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.416408740000000 ]    mass: 44.955912    reduced_to: 51  - symbol: Sc # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.583591260000000 ]    mass: 44.955912    reduced_to: 52  - symbol: Sc # 77    coordinates: [  0.250000000000000,  0.750000000000000,  0.497920590000000 ]    mass: 44.955912    reduced_to: 53  - symbol: Sc # 78    coordinates: [  0.750000000000000,  0.750000000000000,  0.502079410000000 ]    mass: 44.955912    reduced_to: 54  - symbol: Sc # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.252079410000000 ]    mass: 44.955912    reduced_to: 55  - symbol: Sc # 80    coordinates: [  0.500000000000000,  0.000000000000000,  0.247920590000000 ]    mass: 44.955912    reduced_to: 56supercell:  lattice:  - [     7.318882580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.275395670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.829016029999998 ] # c  points:  - symbol: S  # 1    coordinates: [  0.493688580000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.006311420000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.756311420000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.243688580000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.756404490000000,  0.997214520000000,  0.168638290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.756404490000000,  0.502785480000000,  0.331361710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.743595510000000,  0.997214520000000,  0.331361710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.743595510000000,  0.502785480000000,  0.168638290000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.493595510000000,  0.752785480000000,  0.581361710000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.493595510000000,  0.247214520000000,  0.418638290000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.506404490000000,  0.752785480000000,  0.418638290000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.506404490000000,  0.247214520000000,  0.581361710000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.493688580000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.006311420000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 15    coordinates: [  0.756311420000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.243688580000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 17    coordinates: [  0.756404490000000,  0.497214520000000,  0.668638290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 18    coordinates: [  0.756404490000000,  0.002785480000000,  0.831361710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 19    coordinates: [  0.743595510000000,  0.497214520000000,  0.831361710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 20    coordinates: [  0.743595510000000,  0.002785480000000,  0.668638290000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 21    coordinates: [  0.493595510000000,  0.252785480000000,  0.081361710000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 22    coordinates: [  0.493595510000000,  0.747214520000000,  0.918638290000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 23    coordinates: [  0.506404490000000,  0.252785480000000,  0.918638290000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 24    coordinates: [  0.506404490000000,  0.747214520000000,  0.081361710000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 25    coordinates: [  0.993688580000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.506311420000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 2  - 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