# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/91d4032f-95f8-4d9b-920e-9bd4f34f5541/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 Ba2ZrS4 / I4/mmm (139) / materials id 3813](https://mdr.nims.go.jp/datasets/e94386e0-00dd-4a91-80ca-7053bbf883e3)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.465319334999999,     2.465319334999999,     7.841271000000000 ] # a  - [     2.465319334999999,    -2.465319334999999,     7.841271000000000 ] # b  - [     2.465319334999999,     2.465319334999999,    -7.841271000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.836550500000000,  0.836550500000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.163449500000000,  0.163449500000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Zr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Ba # 6    coordinates: [  0.641429420000000,  0.641429420000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.358570580000000,  0.358570580000000,  0.000000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.202813482578718,     0.063765172763446 ] # a*  - [     0.202813482578718,     0.000000000000000,     0.063765172763446 ] # b*  - [     0.202813482578718,     0.202813482578718,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.930638670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.930638670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.682542000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.336550500000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.163449500000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.836550500000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.663449500000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Zr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.141429420000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.358570580000000 ]    mass: 137.327000    reduced_to: 12  - symbol: Ba # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.641429420000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.858570580000000 ]    mass: 137.327000    reduced_to: 12supercell:  lattice:  - [    14.791916009999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.791916009999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.682542000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 16    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 18    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.336550500000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.336550500000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.336550500000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.336550500000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.336550500000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.336550500000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.336550500000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.336550500000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.336550500000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.163449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.163449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.163449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.163449500000000 ]    mass: 32.065000    reduced_to: 28  - 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symbol: S  # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 10  - 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symbol: S  # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.663449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.663449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.663449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.663449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.663449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.663449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.663449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.663449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.663449500000000 ]    mass: 32.065000    reduced_to: 28  - symbol: Zr # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 91.224000    reduced_to: 73  - 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symbol: Zr # 88    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 89    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Zr # 90    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 91.224000    reduced_to: 73  - symbol: Ba # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.141429420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.141429420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.141429420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.141429420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.141429420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.141429420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.141429420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.141429420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.141429420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.358570580000000 ]    mass: 137.327000    reduced_to: 100  - symbol: Ba # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.358570580000000 ]    mass: 137.327000    reduced_to: 100  - symbol: Ba # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.358570580000000 ]    mass: 137.327000    reduced_to: 100  - symbol: Ba # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.358570580000000 ]    mass: 137.327000    reduced_to: 100  - symbol: Ba # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.358570580000000 ]    mass: 137.327000    reduced_to: 100  - symbol: Ba # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.358570580000000 ]    mass: 137.327000    reduced_to: 100  - symbol: Ba # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.358570580000000 ]    mass: 137.327000    reduced_to: 100  - symbol: Ba # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.358570580000000 ]    mass: 137.327000    reduced_to: 100  - symbol: Ba # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.358570580000000 ]    mass: 137.327000    reduced_to: 100  - symbol: Ba # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.641429420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.641429420000000 ]    mass: 137.327000    reduced_to: 91  - symbol: Ba # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.641429420000000 ]    mass: 137.327000    reduced_to: 91  - 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