# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c25ca998-2906-4616-b4db-663be980fbfd/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 Tl3VS4 / I-43m (217) / materials id 5513](https://mdr.nims.go.jp/datasets/a7a8aded-def4-48a6-bf38-b868e277a95e)

## 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: "I-43m"  number: 217  Hall_symbol: "I -4 2 3"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:  - [    -3.707398700000000,     3.707398700000000,     3.707398700000000 ] # a  - [     3.707398700000000,    -3.707398700000000,     3.707398700000000 ] # b  - [     3.707398700000000,     3.707398700000000,    -3.707398700000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.665154000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.334846000000000,  0.334846000000000,  0.334846000000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.665154000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.665154000000000 ]    mass: 32.065000  - symbol: V  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 50.941500  - symbol: Tl # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.134865451617060,     0.134865451617060 ] # a*  - [     0.134865451617060,     0.000000000000000,     0.134865451617060 ] # b*  - [     0.134865451617060,     0.134865451617060,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.414797400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.414797400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.414797400000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.332577000000000,  0.667423000000000,  0.332577000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.167423000000000,  0.167423000000000,  0.167423000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.167423000000000,  0.832577000000000,  0.832577000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.332577000000000,  0.332577000000000,  0.667423000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.832577000000000,  0.167423000000000,  0.832577000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.667423000000000,  0.667423000000000,  0.667423000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 7    coordinates: [  0.667423000000000,  0.332577000000000,  0.332577000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 8    coordinates: [  0.832577000000000,  0.832577000000000,  0.167423000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: V  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 50.941500    reduced_to: 9  - symbol: V  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 50.941500    reduced_to: 9  - symbol: Tl # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 13supercell:  lattice:  - [    14.829594800000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.829594800000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.829594800000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.166288500000000,  0.333711500000000,  0.166288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.666288500000000,  0.333711500000000,  0.166288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.166288500000000,  0.833711500000000,  0.166288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.666288500000000,  0.833711500000000,  0.166288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.166288500000000,  0.333711500000000,  0.666288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.666288500000000,  0.333711500000000,  0.666288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.166288500000000,  0.833711500000000,  0.666288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.666288500000000,  0.833711500000000,  0.666288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.083711500000000,  0.083711500000000,  0.083711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.583711500000000,  0.083711500000000,  0.083711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.083711500000000,  0.583711500000000,  0.083711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.583711500000000,  0.583711500000000,  0.083711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.083711500000000,  0.083711500000000,  0.583711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 14    coordinates: [  0.583711500000000,  0.083711500000000,  0.583711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 15    coordinates: [  0.083711500000000,  0.583711500000000,  0.583711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.583711500000000,  0.583711500000000,  0.583711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 17    coordinates: [  0.083711500000000,  0.416288500000000,  0.416288500000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.583711500000000,  0.416288500000000,  0.416288500000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.083711500000000,  0.916288500000000,  0.416288500000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.583711500000000,  0.916288500000000,  0.416288500000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.083711500000000,  0.416288500000000,  0.916288500000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 22    coordinates: [  0.583711500000000,  0.416288500000000,  0.916288500000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 23    coordinates: [  0.083711500000000,  0.916288500000000,  0.916288500000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.583711500000000,  0.916288500000000,  0.916288500000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 25    coordinates: [  0.166288500000000,  0.166288500000000,  0.333711500000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.666288500000000,  0.166288500000000,  0.333711500000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.166288500000000,  0.666288500000000,  0.333711500000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.666288500000000,  0.666288500000000,  0.333711500000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.166288500000000,  0.166288500000000,  0.833711500000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.666288500000000,  0.166288500000000,  0.833711500000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.166288500000000,  0.666288500000000,  0.833711500000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.666288500000000,  0.666288500000000,  0.833711500000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 33    coordinates: [  0.416288500000000,  0.083711500000000,  0.416288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.916288500000000,  0.083711500000000,  0.416288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.416288500000000,  0.583711500000000,  0.416288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 36    coordinates: [  0.916288500000000,  0.583711500000000,  0.416288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 37    coordinates: [  0.416288500000000,  0.083711500000000,  0.916288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.916288500000000,  0.083711500000000,  0.916288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.416288500000000,  0.583711500000000,  0.916288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.916288500000000,  0.583711500000000,  0.916288500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.333711500000000,  0.333711500000000,  0.333711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.833711500000000,  0.333711500000000,  0.333711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 43    coordinates: [  0.333711500000000,  0.833711500000000,  0.333711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 44    coordinates: [  0.833711500000000,  0.833711500000000,  0.333711500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 45    coordinates: [  0.333711500000000,  0.333711500000000,  0.833711500000000 ]    mass: 32.065000    reduced_to: 9  - 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