# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16cd2a83-d357-4401-8a0b-6cac9b80654c/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 Ba3(GaS3)2 / C2/c (15) / materials id 29302](https://mdr.nims.go.jp/datasets/e9acc165-e540-4382-be90-135e44405525)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.507723145000000,    -7.181190525000000,     0.004101525000000 ] # a  - [     4.507723145000000,     7.181190525000000,     0.004101525000000 ] # b  - [    -0.265943670000000,     0.000000000000000,     8.975428230000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.532616300000000,  0.916452060000000,  0.168362410000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.083547940000000,  0.467383700000000,  0.331637590000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.467383700000000,  0.083547940000000,  0.831637590000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.916452060000000,  0.532616300000000,  0.668362410000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.273532280000000,  0.367612840000000,  0.668688810000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.632387160000000,  0.726467720000000,  0.831311190000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.726467720000000,  0.632387160000000,  0.331311190000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.367612840000000,  0.273532280000000,  0.168688810000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.204815690000000,  0.922156210000000,  0.454325560000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.077843790000000,  0.795184310000000,  0.045674440000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.922156210000000,  0.204815690000000,  0.954325560000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.795184310000000,  0.077843790000000,  0.545674440000000 ]    mass: 32.065000  - symbol: Ga # 13    coordinates: [  0.979971420000000,  0.655454440000000,  0.429360620000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.344545560000000,  0.020028580000000,  0.070639380000000 ]    mass: 69.723000  - symbol: Ga # 15    coordinates: [  0.020028580000000,  0.344545560000000,  0.570639380000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.655454440000000,  0.979971420000000,  0.929360620000000 ]    mass: 69.723000  - symbol: Ba # 17    coordinates: [  0.037478560000000,  0.962521440000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 18    coordinates: [  0.962521440000000,  0.037478560000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 19    coordinates: [  0.266509270000000,  0.543862110000000,  0.991268330000000 ]    mass: 137.327000  - symbol: Ba # 20    coordinates: [  0.456137890000000,  0.733490730000000,  0.508731670000000 ]    mass: 137.327000  - symbol: Ba # 21    coordinates: [  0.733490730000000,  0.456137890000000,  0.008731670000000 ]    mass: 137.327000  - symbol: Ba # 22    coordinates: [  0.543862110000000,  0.266509270000000,  0.491268330000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.110917752531805,    -0.069626338176009,     0.003286514405838 ] # a*  - [     0.110917752531805,     0.069626338176009,     0.003286514405838 ] # b*  - [    -0.000101372753098,    -0.000000000000000,     0.111412293088773 ] # c*unit_cell:  lattice:  - [     9.015446290000000,     0.000000000000000,     0.008203050000000 ] # a  - [     0.000000000000000,    14.362381050000000,     0.000000000000000 ] # b  - [    -0.265943670000000,     0.000000000000000,     8.975428230000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.724534180000000,  0.191917880000000,  0.168362410000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.275465820000000,  0.191917880000000,  0.331637590000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.275465820000000,  0.808082120000000,  0.831637590000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.724534180000000,  0.808082120000000,  0.668362410000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.320572560000000,  0.047040280000000,  0.668688810000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.679427440000000,  0.047040280000000,  0.831311190000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.679427440000000,  0.952959720000000,  0.331311190000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.320572560000000,  0.952959720000000,  0.168688810000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.563485950000000,  0.358670260000000,  0.454325560000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.436514050000000,  0.358670260000000,  0.045674440000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.563485950000000,  0.641329740000000,  0.954325560000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.436514050000000,  0.641329740000000,  0.545674440000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.224534180000000,  0.691917880000000,  0.168362410000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.775465820000000,  0.691917880000000,  0.331637590000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 15    coordinates: [  0.775465820000000,  0.308082120000000,  0.831637590000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.224534180000000,  0.308082120000000,  0.668362410000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 17    coordinates: [  0.820572560000000,  0.547040280000000,  0.668688810000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 18    coordinates: [  0.179427440000000,  0.547040280000000,  0.831311190000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 19    coordinates: [  0.179427440000000,  0.452959720000000,  0.331311190000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 20    coordinates: [  0.820572560000000,  0.452959720000000,  0.168688810000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 21    coordinates: [  0.063485950000000,  0.858670260000000,  0.454325560000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 22    coordinates: [  0.936514050000000,  0.858670260000000,  0.045674440000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 23    coordinates: [  0.063485950000000,  0.141329740000000,  0.954325560000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 24    coordinates: [  0.936514050000000,  0.141329740000000,  0.545674440000000 ]    mass: 32.065000    reduced_to: 12  - symbol: Ga # 25    coordinates: [  0.817712930000000,  0.837741510000000,  0.429360620000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.182287070000000,  0.837741510000000,  0.070639380000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 27    coordinates: [  0.182287070000000,  0.162258490000000,  0.570639380000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 28    coordinates: [  0.817712930000000,  0.162258490000000,  0.929360620000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 29    coordinates: [  0.317712930000000,  0.337741510000000,  0.429360620000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 30    coordinates: [  0.682287070000000,  0.337741510000000,  0.070639380000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 31    coordinates: [  0.682287070000000,  0.662258490000000,  0.570639380000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 32    coordinates: [  0.317712930000000,  0.662258490000000,  0.929360620000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ba # 33    coordinates: [  0.500000000000000,  0.462521440000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.500000000000000,  0.537478560000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 35    coordinates: [  0.405185690000000,  0.138676420000000,  0.991268330000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 36    coordinates: [  0.594814310000000,  0.138676420000000,  0.508731670000000 ]    mass: 137.327000    reduced_to: 36  - symbol: Ba # 37    coordinates: [  0.594814310000000,  0.861323580000000,  0.008731670000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.405185690000000,  0.861323580000000,  0.491268330000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.000000000000000,  0.962521440000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 40    coordinates: [  0.000000000000000,  0.037478560000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 41    coordinates: [  0.905185690000000,  0.638676420000000,  0.991268330000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 42    coordinates: [  0.094814310000000,  0.638676420000000,  0.508731670000000 ]    mass: 137.327000    reduced_to: 36  - symbol: Ba # 43    coordinates: [  0.094814310000000,  0.361323580000000,  0.008731670000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 44    coordinates: [  0.905185690000000,  0.361323580000000,  0.491268330000000 ]    mass: 137.327000    reduced_to: 38supercell:  lattice:  - [    18.030892580000000,     0.000000000000000,     0.016406100000000 ] # a  - [     0.000000000000000,    14.362381050000000,     0.000000000000000 ] # b  - [    -0.265943670000000,     0.000000000000000,     8.975428230000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.362267090000000,  0.191917880000000,  0.168362410000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.862267090000000,  0.191917880000000,  0.168362410000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.137732910000000,  0.191917880000000,  0.331637590000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.637732910000000,  0.191917880000000,  0.331637590000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.137732910000000,  0.808082120000000,  0.831637590000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.637732910000000,  0.808082120000000,  0.831637590000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.362267090000000,  0.808082120000000,  0.668362410000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.862267090000000,  0.808082120000000,  0.668362410000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.160286280000000,  0.047040280000000,  0.668688810000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.660286280000000,  0.047040280000000,  0.668688810000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.339713720000000,  0.047040280000000,  0.831311190000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.839713720000000,  0.047040280000000,  0.831311190000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.339713720000000,  0.952959720000000,  0.331311190000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.839713720000000,  0.952959720000000,  0.331311190000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.160286280000000,  0.952959720000000,  0.168688810000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.660286280000000,  0.952959720000000,  0.168688810000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.281742975000000,  0.358670260000000,  0.454325560000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.781742975000000,  0.358670260000000,  0.454325560000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.218257025000000,  0.358670260000000,  0.045674440000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.718257025000000,  0.358670260000000,  0.045674440000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.281742975000000,  0.641329740000000,  0.954325560000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.781742975000000,  0.641329740000000,  0.954325560000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.218257025000000,  0.641329740000000,  0.545674440000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.718257025000000,  0.641329740000000,  0.545674440000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 25    coordinates: [  0.112267090000000,  0.691917880000000,  0.168362410000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.612267090000000,  0.691917880000000,  0.168362410000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.387732910000000,  0.691917880000000,  0.331637590000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.887732910000000,  0.691917880000000,  0.331637590000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 29    coordinates: [  0.387732910000000,  0.308082120000000,  0.831637590000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.887732910000000,  0.308082120000000,  0.831637590000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 31    coordinates: [  0.112267090000000,  0.308082120000000,  0.668362410000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.612267090000000,  0.308082120000000,  0.668362410000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 33    coordinates: [  0.410286280000000,  0.547040280000000,  0.668688810000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.910286280000000,  0.547040280000000,  0.668688810000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 35    coordinates: [  0.089713720000000,  0.547040280000000,  0.831311190000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.589713720000000,  0.547040280000000,  0.831311190000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 37    coordinates: [  0.089713720000000,  0.452959720000000,  0.331311190000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.589713720000000,  0.452959720000000,  0.331311190000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 39    coordinates: [  0.410286280000000,  0.452959720000000,  0.168688810000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 40    coordinates: [  0.910286280000000,  0.452959720000000,  0.168688810000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 41    coordinates: [  0.031742975000000,  0.858670260000000,  0.454325560000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 42    coordinates: [  0.531742975000000,  0.858670260000000,  0.454325560000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 43    coordinates: [  0.468257025000000,  0.858670260000000,  0.045674440000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 44    coordinates: [  0.968257025000000,  0.858670260000000,  0.045674440000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 45    coordinates: [  0.031742975000000,  0.141329740000000,  0.954325560000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 46    coordinates: [  0.531742975000000,  0.141329740000000,  0.954325560000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 47    coordinates: [  0.468257025000000,  0.141329740000000,  0.545674440000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 48    coordinates: [  0.968257025000000,  0.141329740000000,  0.545674440000000 ]    mass: 32.065000    reduced_to: 23  - symbol: Ga # 49    coordinates: [  0.408856465000000,  0.837741510000000,  0.429360620000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 50    coordinates: [  0.908856465000000,  0.837741510000000,  0.429360620000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 51    coordinates: [  0.091143535000000,  0.837741510000000,  0.070639380000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 52    coordinates: [  0.591143535000000,  0.837741510000000,  0.070639380000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 53    coordinates: [  0.091143535000000,  0.162258490000000,  0.570639380000000 ]    mass: 69.723000    reduced_to: 53  - symbol: Ga # 54    coordinates: [  0.591143535000000,  0.162258490000000,  0.570639380000000 ]    mass: 69.723000    reduced_to: 53  - symbol: Ga # 55    coordinates: [  0.408856465000000,  0.162258490000000,  0.929360620000000 ]    mass: 69.723000    reduced_to: 55  - symbol: Ga # 56    coordinates: [  0.908856465000000,  0.162258490000000,  0.929360620000000 ]    mass: 69.723000    reduced_to: 55  - symbol: Ga # 57    coordinates: [  0.158856465000000,  0.337741510000000,  0.429360620000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 58    coordinates: [  0.658856465000000,  0.337741510000000,  0.429360620000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 59    coordinates: [  0.341143535000000,  0.337741510000000,  0.070639380000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 60    coordinates: [  0.841143535000000,  0.337741510000000,  0.070639380000000 ]    mass: 69.723000    reduced_to: 51  - 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