# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b66cf879-0663-47ca-b13c-2f83337f2e8c/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 AsClF8 / C2/c (15) / materials id 27926](https://mdr.nims.go.jp/datasets/ae326b7d-4fea-4d6d-8018-05106d492f98)

## 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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.221460540000000,    -3.958308025000000,    -0.055713475000000 ] # a  - [     4.221460540000000,     3.958308025000000,    -0.055713475000000 ] # b  - [    -3.991033020000000,     0.000000000000000,     9.342280680000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.614896740000000,  0.531444240000000,  0.171886860000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.468555760000000,  0.385103260000000,  0.328113140000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.385103260000000,  0.468555760000000,  0.828113140000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.531444240000000,  0.614896740000000,  0.671886860000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.174112520000000,  0.214173760000000,  0.480675220000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.785826240000000,  0.825887480000000,  0.019324780000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.825887480000000,  0.785826240000000,  0.519324780000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.214173760000000,  0.174112520000000,  0.980675220000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.239860670000000,  0.978631270000000,  0.658483200000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.021368730000000,  0.760139330000000,  0.841516800000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.760139330000000,  0.021368730000000,  0.341516800000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.978631270000000,  0.239860670000000,  0.158483200000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.873659330000000,  0.229225550000000,  0.607862270000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.770774450000000,  0.126340670000000,  0.892137730000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.126340670000000,  0.770774450000000,  0.392137730000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.229225550000000,  0.873659330000000,  0.107862270000000 ]    mass: 18.998403  - symbol: Cl # 17    coordinates: [  0.321715880000000,  0.678284120000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.678284120000000,  0.321715880000000,  0.250000000000000 ]    mass: 35.453000  - symbol: As # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.119113991644254,    -0.126316597102117,     0.050885633827501 ] # a*  - [     0.119113991644254,     0.126316597102117,     0.050885633827501 ] # b*  - [     0.001420692574529,     0.000000000000000,     0.107647165122020 ] # c*unit_cell:  lattice:  - [     8.442921080000000,     0.000000000000000,    -0.111426950000000 ] # a  - [     0.000000000000000,     7.916616050000000,     0.000000000000000 ] # b  - [    -3.991033020000000,     0.000000000000000,     9.342280680000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.073170490000000,  0.458273750000000,  0.171886860000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.926829510000000,  0.458273750000000,  0.328113140000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.926829510000000,  0.541726250000000,  0.828113140000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.073170490000000,  0.541726250000000,  0.671886860000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.694143140000000,  0.520030620000000,  0.480675220000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.305856860000000,  0.520030620000000,  0.019324780000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.305856860000000,  0.479969380000000,  0.519324780000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.694143140000000,  0.479969380000000,  0.980675220000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.109245970000000,  0.869385300000000,  0.658483200000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.890754030000000,  0.869385300000000,  0.841516800000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.890754030000000,  0.130614700000000,  0.341516800000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.109245970000000,  0.130614700000000,  0.158483200000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.051442440000000,  0.177783110000000,  0.607862270000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.948557560000000,  0.177783110000000,  0.892137730000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.948557560000000,  0.822216890000000,  0.392137730000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.051442440000000,  0.822216890000000,  0.107862270000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.573170490000000,  0.958273750000000,  0.171886860000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.426829510000000,  0.958273750000000,  0.328113140000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 19    coordinates: [  0.426829510000000,  0.041726250000000,  0.828113140000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 20    coordinates: [  0.573170490000000,  0.041726250000000,  0.671886860000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 21    coordinates: [  0.194143140000000,  0.020030620000000,  0.480675220000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 22    coordinates: [  0.805856860000000,  0.020030620000000,  0.019324780000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 23    coordinates: [  0.805856860000000,  0.979969380000000,  0.519324780000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 24    coordinates: [  0.194143140000000,  0.979969380000000,  0.980675220000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 25    coordinates: [  0.609245970000000,  0.369385300000000,  0.658483200000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 26    coordinates: [  0.390754030000000,  0.369385300000000,  0.841516800000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 27    coordinates: [  0.390754030000000,  0.630614700000000,  0.341516800000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 28    coordinates: [  0.609245970000000,  0.630614700000000,  0.158483200000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 29    coordinates: [  0.551442440000000,  0.677783110000000,  0.607862270000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 30    coordinates: [  0.448557560000000,  0.677783110000000,  0.892137730000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 31    coordinates: [  0.448557560000000,  0.322216890000000,  0.392137730000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 32    coordinates: [  0.551442440000000,  0.322216890000000,  0.107862270000000 ]    mass: 18.998403    reduced_to: 16  - symbol: Cl # 33    coordinates: [  0.000000000000000,  0.678284120000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.000000000000000,  0.321715880000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.500000000000000,  0.178284120000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 36    coordinates: [  0.500000000000000,  0.821715880000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 34  - symbol: As # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 38supercell:  lattice:  - [     8.442921080000000,     0.000000000000000,    -0.111426950000000 ] # a  - [     0.000000000000000,    15.833232100000000,     0.000000000000000 ] # b  - [    -3.991033020000000,     0.000000000000000,     9.342280680000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.073170490000000,  0.229136875000000,  0.171886860000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.073170490000000,  0.729136875000000,  0.171886860000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.926829510000000,  0.229136875000000,  0.328113140000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.926829510000000,  0.729136875000000,  0.328113140000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.926829510000000,  0.270863125000000,  0.828113140000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.926829510000000,  0.770863125000000,  0.828113140000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.073170490000000,  0.270863125000000,  0.671886860000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.073170490000000,  0.770863125000000,  0.671886860000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.694143140000000,  0.260015310000000,  0.480675220000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.694143140000000,  0.760015310000000,  0.480675220000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.305856860000000,  0.260015310000000,  0.019324780000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.305856860000000,  0.760015310000000,  0.019324780000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.305856860000000,  0.239984690000000,  0.519324780000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.305856860000000,  0.739984690000000,  0.519324780000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.694143140000000,  0.239984690000000,  0.980675220000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.694143140000000,  0.739984690000000,  0.980675220000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.109245970000000,  0.434692650000000,  0.658483200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.109245970000000,  0.934692650000000,  0.658483200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.890754030000000,  0.434692650000000,  0.841516800000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.890754030000000,  0.934692650000000,  0.841516800000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.890754030000000,  0.065307350000000,  0.341516800000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.890754030000000,  0.565307350000000,  0.341516800000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.109245970000000,  0.065307350000000,  0.158483200000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.109245970000000,  0.565307350000000,  0.158483200000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.051442440000000,  0.088891555000000,  0.607862270000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.051442440000000,  0.588891555000000,  0.607862270000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.948557560000000,  0.088891555000000,  0.892137730000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.948557560000000,  0.588891555000000,  0.892137730000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.948557560000000,  0.411108445000000,  0.392137730000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.948557560000000,  0.911108445000000,  0.392137730000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.051442440000000,  0.411108445000000,  0.107862270000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.051442440000000,  0.911108445000000,  0.107862270000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.573170490000000,  0.479136875000000,  0.171886860000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 34    coordinates: [  0.573170490000000,  0.979136875000000,  0.171886860000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 35    coordinates: [  0.426829510000000,  0.479136875000000,  0.328113140000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 36    coordinates: [  0.426829510000000,  0.979136875000000,  0.328113140000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 37    coordinates: [  0.426829510000000,  0.020863125000000,  0.828113140000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 38    coordinates: [  0.426829510000000,  0.520863125000000,  0.828113140000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 39    coordinates: [  0.573170490000000,  0.020863125000000,  0.671886860000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 40    coordinates: [  0.573170490000000,  0.520863125000000,  0.671886860000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 41    coordinates: [  0.194143140000000,  0.010015310000000,  0.480675220000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 42    coordinates: [  0.194143140000000,  0.510015310000000,  0.480675220000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 43    coordinates: [  0.805856860000000,  0.010015310000000,  0.019324780000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 44    coordinates: [  0.805856860000000,  0.510015310000000,  0.019324780000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 45    coordinates: [  0.805856860000000,  0.489984690000000,  0.519324780000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 46    coordinates: [  0.805856860000000,  0.989984690000000,  0.519324780000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 47    coordinates: [  0.194143140000000,  0.489984690000000,  0.980675220000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 48    coordinates: [  0.194143140000000,  0.989984690000000,  0.980675220000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 49    coordinates: [  0.609245970000000,  0.184692650000000,  0.658483200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 50    coordinates: [  0.609245970000000,  0.684692650000000,  0.658483200000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 51    coordinates: [  0.390754030000000,  0.184692650000000,  0.841516800000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 52    coordinates: [  0.390754030000000,  0.684692650000000,  0.841516800000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 53    coordinates: [  0.390754030000000,  0.315307350000000,  0.341516800000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 54    coordinates: [  0.390754030000000,  0.815307350000000,  0.341516800000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 55    coordinates: [  0.609245970000000,  0.315307350000000,  0.158483200000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 56    coordinates: [  0.609245970000000,  0.815307350000000,  0.158483200000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 57    coordinates: [  0.551442440000000,  0.338891555000000,  0.607862270000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 58    coordinates: [  0.551442440000000,  0.838891555000000,  0.607862270000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 59    coordinates: [  0.448557560000000,  0.338891555000000,  0.892137730000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 60    coordinates: [  0.448557560000000,  0.838891555000000,  0.892137730000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 61    coordinates: [  0.448557560000000,  0.161108445000000,  0.392137730000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 62    coordinates: [  0.448557560000000,  0.661108445000000,  0.392137730000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 63    coordinates: [  0.551442440000000,  0.161108445000000,  0.107862270000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 64    coordinates: [  0.551442440000000,  0.661108445000000,  0.107862270000000 ]    mass: 18.998403    reduced_to: 31  - symbol: Cl # 65    coordinates: [  0.000000000000000,  0.339142060000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 66    coordinates: [  0.000000000000000,  0.839142060000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 65  - 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