# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33e4072e-fc11-4ffb-8bb6-010eb3b88365/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 CsAsH6(CSe)2 / C2/c (15) / materials id 866612](https://mdr.nims.go.jp/datasets/0c0556df-e122-47a5-bde4-499b4fe791c0)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.938211625000000,    -4.959124440000000,    -0.000758655000000 ] # a  - [     4.938211625000000,     4.959124440000000,    -0.000758655000000 ] # b  - [    -4.208725950000000,     0.000000000000000,     8.627689269999999 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.892089760000000,  0.107910240000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.107910240000000,  0.892089760000000,  0.750000000000000 ]    mass: 132.905452  - symbol: As # 3    coordinates: [  0.329190110000000,  0.670809890000000,  0.250000000000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.670809890000000,  0.329190110000000,  0.750000000000000 ]    mass: 74.921600  - symbol: H  # 5    coordinates: [  0.189511650000000,  0.412722970000000,  0.984237530000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.810488350000000,  0.587277030000000,  0.015762470000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.458430900000000,  0.405907240000000,  0.064846780000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.286625250000000,  0.294581090000000,  0.132789660000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.705418910000000,  0.713374750000000,  0.367210340000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.594092760000000,  0.541569100000000,  0.435153220000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.412722970000000,  0.189511650000000,  0.484237530000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.587277030000000,  0.810488350000000,  0.515762470000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.405907240000000,  0.458430900000000,  0.564846780000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.294581090000000,  0.286625250000000,  0.632789660000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.713374750000000,  0.705418910000000,  0.867210340000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.541569100000000,  0.594092760000000,  0.935153220000000 ]    mass: 1.007940  - symbol: C  # 17    coordinates: [  0.314383570000000,  0.417498230000000,  0.089503550000000 ]    mass: 12.010700  - symbol: C  # 18    coordinates: [  0.582501770000000,  0.685616430000000,  0.410496450000000 ]    mass: 12.010700  - symbol: C  # 19    coordinates: [  0.417498230000000,  0.314383570000000,  0.589503550000000 ]    mass: 12.010700  - symbol: C  # 20    coordinates: [  0.685616430000000,  0.582501770000000,  0.910496450000000 ]    mass: 12.010700  - symbol: Se # 21    coordinates: [  0.350072050000000,  0.932631530000000,  0.158106580000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.067368470000000,  0.649927950000000,  0.341893420000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.932631530000000,  0.350072050000000,  0.658106580000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.649927950000000,  0.067368470000000,  0.841893420000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.101258818425586,    -0.100824249532242,     0.049395684457016 ] # a*  - [     0.101258818425586,     0.100824249532242,     0.049395684457016 ] # b*  - [     0.000017807898845,     0.000000000000000,     0.115914576576537 ] # c*unit_cell:  lattice:  - [     9.876423250000000,     0.000000000000000,    -0.001517310000000 ] # a  - [     0.000000000000000,     9.918248880000000,     0.000000000000000 ] # b  - [    -4.208725950000000,     0.000000000000000,     8.627689269999999 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.607910240000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.392089760000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.000000000000000,  0.107910240000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.892089760000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: As # 5    coordinates: [  0.500000000000000,  0.170809890000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.500000000000000,  0.829190110000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 7    coordinates: [  0.000000000000000,  0.670809890000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 8    coordinates: [  0.000000000000000,  0.329190110000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 6  - symbol: H  # 9    coordinates: [  0.301117310000000,  0.111605660000000,  0.984237530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.698882690000000,  0.888394340000000,  0.015762470000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.432169070000000,  0.973738170000000,  0.064846780000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.290603170000000,  0.003977920000000,  0.132789660000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.709396830000000,  0.003977920000000,  0.367210340000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.567830930000000,  0.973738170000000,  0.435153220000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.301117310000000,  0.888394340000000,  0.484237530000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.698882690000000,  0.111605660000000,  0.515762470000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.432169070000000,  0.026261830000000,  0.564846780000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.290603170000000,  0.996022080000000,  0.632789660000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.709396830000000,  0.996022080000000,  0.867210340000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.567830930000000,  0.026261830000000,  0.935153220000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.801117310000000,  0.611605660000000,  0.984237530000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.198882690000000,  0.388394340000000,  0.015762470000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.932169070000000,  0.473738170000000,  0.064846780000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.790603170000000,  0.503977920000000,  0.132789660000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.209396830000000,  0.503977920000000,  0.367210340000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.067830930000000,  0.473738170000000,  0.435153220000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.801117310000000,  0.388394340000000,  0.484237530000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.198882690000000,  0.611605660000000,  0.515762470000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.932169070000000,  0.526261830000000,  0.564846780000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.790603170000000,  0.496022080000000,  0.632789660000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.209396830000000,  0.496022080000000,  0.867210340000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.067830930000000,  0.526261830000000,  0.935153220000000 ]    mass: 1.007940    reduced_to: 20  - symbol: C  # 33    coordinates: [  0.365940900000000,  0.051557330000000,  0.089503550000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 34    coordinates: [  0.634059100000000,  0.051557330000000,  0.410496450000000 ]    mass: 12.010700    reduced_to: 34  - symbol: C  # 35    coordinates: [  0.365940900000000,  0.948442670000000,  0.589503550000000 ]    mass: 12.010700    reduced_to: 35  - symbol: C  # 36    coordinates: [  0.634059100000000,  0.948442670000000,  0.910496450000000 ]    mass: 12.010700    reduced_to: 36  - symbol: C  # 37    coordinates: [  0.865940900000000,  0.551557330000000,  0.089503550000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 38    coordinates: [  0.134059100000000,  0.551557330000000,  0.410496450000000 ]    mass: 12.010700    reduced_to: 34  - symbol: C  # 39    coordinates: [  0.865940900000000,  0.448442670000000,  0.589503550000000 ]    mass: 12.010700    reduced_to: 35  - symbol: C  # 40    coordinates: [  0.134059100000000,  0.448442670000000,  0.910496450000000 ]    mass: 12.010700    reduced_to: 36  - symbol: Se # 41    coordinates: [  0.641351790000000,  0.291279740000000,  0.158106580000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.358648210000000,  0.291279740000000,  0.341893420000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.641351790000000,  0.708720260000000,  0.658106580000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.358648210000000,  0.708720260000000,  0.841893420000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.141351790000000,  0.791279740000000,  0.158106580000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 46    coordinates: [  0.858648210000000,  0.791279740000000,  0.341893420000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 47    coordinates: [  0.141351790000000,  0.208720260000000,  0.658106580000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 48    coordinates: [  0.858648210000000,  0.208720260000000,  0.841893420000000 ]    mass: 78.960000    reduced_to: 44supercell:  lattice:  - [     9.876423250000000,     0.000000000000000,    -0.001517310000000 ] # a  - [     0.000000000000000,     9.918248880000000,     0.000000000000000 ] # b  - [    -8.417451900000000,     0.000000000000000,    17.255378539999999 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.607910240000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.607910240000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.500000000000000,  0.392089760000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.500000000000000,  0.392089760000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 5    coordinates: [  0.000000000000000,  0.107910240000000,  0.125000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.000000000000000,  0.107910240000000,  0.625000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 7    coordinates: [  0.000000000000000,  0.892089760000000,  0.375000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 8    coordinates: [  0.000000000000000,  0.892089760000000,  0.875000000000000 ]    mass: 132.905452    reduced_to: 3  - symbol: As # 9    coordinates: [  0.500000000000000,  0.170809890000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.500000000000000,  0.170809890000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 11    coordinates: [  0.500000000000000,  0.829190110000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.500000000000000,  0.829190110000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 13    coordinates: [  0.000000000000000,  0.670809890000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 14    coordinates: [  0.000000000000000,  0.670809890000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 15    coordinates: [  0.000000000000000,  0.329190110000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 16    coordinates: [  0.000000000000000,  0.329190110000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: H  # 17    coordinates: [  0.301117310000000,  0.111605660000000,  0.492118765000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.301117310000000,  0.111605660000000,  0.992118765000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.698882690000000,  0.888394340000000,  0.007881235000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.698882690000000,  0.888394340000000,  0.507881235000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.432169070000000,  0.973738170000000,  0.032423390000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.432169070000000,  0.973738170000000,  0.532423390000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.290603170000000,  0.003977920000000,  0.066394830000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.290603170000000,  0.003977920000000,  0.566394830000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.709396830000000,  0.003977920000000,  0.183605170000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.709396830000000,  0.003977920000000,  0.683605170000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.567830930000000,  0.973738170000000,  0.217576610000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.567830930000000,  0.973738170000000,  0.717576610000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.301117310000000,  0.888394340000000,  0.242118765000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.301117310000000,  0.888394340000000,  0.742118765000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.698882690000000,  0.111605660000000,  0.257881235000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.698882690000000,  0.111605660000000,  0.757881235000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.432169070000000,  0.026261830000000,  0.282423390000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.432169070000000,  0.026261830000000,  0.782423390000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.290603170000000,  0.996022080000000,  0.316394830000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.290603170000000,  0.996022080000000,  0.816394830000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.709396830000000,  0.996022080000000,  0.433605170000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.709396830000000,  0.996022080000000,  0.933605170000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.567830930000000,  0.026261830000000,  0.467576610000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.567830930000000,  0.026261830000000,  0.967576610000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 41    coordinates: [  0.801117310000000,  0.611605660000000,  0.492118765000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.801117310000000,  0.611605660000000,  0.992118765000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 43    coordinates: [  0.198882690000000,  0.388394340000000,  0.007881235000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.198882690000000,  0.388394340000000,  0.507881235000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 45    coordinates: [  0.932169070000000,  0.473738170000000,  0.032423390000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.932169070000000,  0.473738170000000,  0.532423390000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 47    coordinates: [  0.790603170000000,  0.503977920000000,  0.066394830000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 48    coordinates: [  0.790603170000000,  0.503977920000000,  0.566394830000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 49    coordinates: [  0.209396830000000,  0.503977920000000,  0.183605170000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 50    coordinates: [  0.209396830000000,  0.503977920000000,  0.683605170000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 51    coordinates: [  0.067830930000000,  0.473738170000000,  0.217576610000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 52    coordinates: [  0.067830930000000,  0.473738170000000,  0.717576610000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 53    coordinates: [  0.801117310000000,  0.388394340000000,  0.242118765000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 54    coordinates: [  0.801117310000000,  0.388394340000000,  0.742118765000000 ]    mass: 1.007940    reduced_to: 29  - 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