# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6bde982-d908-4ffa-a3ef-8965d2eeb464/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 CsSbClF3 / I-42m (121) / materials id 23576](https://mdr.nims.go.jp/datasets/4f5133ac-eee4-4996-b852-bf251a5d2aa7)

## 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-42m"  number: 121  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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.817782310000000,     4.817782310000000,     5.892338980000000 ] # a  - [     4.817782310000000,    -4.817782310000000,     5.892338980000000 ] # b  - [     4.817782310000000,     4.817782310000000,    -5.892338980000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.893649210000000,  0.093654760000000,  0.756893890000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.336760870000000,  0.136755320000000,  0.243106110000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.093654760000000,  0.893649210000000,  0.756893890000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.863244680000000,  0.106350790000000,  0.200005550000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.906345240000000,  0.663239130000000,  0.799994450000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.106350790000000,  0.863244680000000,  0.200005550000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.663239130000000,  0.906345240000000,  0.799994450000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.461840610000000,  0.461840610000000,  0.552254460000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.909586150000000,  0.909586150000000,  0.447745540000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.090413850000000,  0.538159390000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.538159390000000,  0.090413850000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.136755320000000,  0.336760870000000,  0.243106110000000 ]    mass: 18.998403  - symbol: Cl # 13    coordinates: [  0.500000000000000,  0.791510040000000,  0.291510040000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.791510040000000,  0.500000000000000,  0.291510040000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.208489960000000,  0.500000000000000,  0.708489960000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.500000000000000,  0.208489960000000,  0.708489960000000 ]    mass: 35.453000  - symbol: Sb # 17    coordinates: [  0.753431760000000,  0.169423320000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 18    coordinates: [  0.169423320000000,  0.753431760000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 19    coordinates: [  0.830576680000000,  0.830576680000000,  0.584008440000000 ]    mass: 121.760000  - symbol: Sb # 20    coordinates: [  0.246568240000000,  0.246568240000000,  0.415991560000000 ]    mass: 121.760000  - symbol: Cs # 21    coordinates: [  0.696155940000000,  0.696155940000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 24    coordinates: [  0.303844060000000,  0.303844060000000,  0.000000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.103782190191985,     0.084855946288413 ] # a*  - [     0.103782190191985,     0.000000000000000,     0.084855946288413 ] # b*  - [     0.103782190191985,     0.103782190191985,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.635564620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.635564620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.784677960000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.978449720000000,  0.778444170000000,  0.115205040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.021550280000000,  0.221555830000000,  0.115205040000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.778444170000000,  0.978449720000000,  0.115205040000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.721555830000000,  0.478449720000000,  0.384794960000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.278444170000000,  0.521550280000000,  0.384794960000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.478449720000000,  0.721555830000000,  0.384794960000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.521550280000000,  0.278444170000000,  0.384794960000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.276127230000000,  0.276127230000000,  0.185713380000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.223872770000000,  0.223872770000000,  0.685713380000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.223872770000000,  0.776127230000000,  0.314286620000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.776127230000000,  0.223872770000000,  0.314286620000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.221555830000000,  0.021550280000000,  0.115205040000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.478449720000000,  0.278444170000000,  0.615205040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.521550280000000,  0.721555830000000,  0.615205040000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.278444170000000,  0.478449720000000,  0.615205040000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.221555830000000,  0.978449720000000,  0.884794960000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.778444170000000,  0.021550280000000,  0.884794960000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.978449720000000,  0.221555830000000,  0.884794960000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.021550280000000,  0.778444170000000,  0.884794960000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.776127230000000,  0.776127230000000,  0.685713380000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.723872770000000,  0.723872770000000,  0.185713380000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.723872770000000,  0.276127230000000,  0.814286620000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.276127230000000,  0.723872770000000,  0.814286620000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.721555830000000,  0.521550280000000,  0.615205040000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Cl # 25    coordinates: [  0.291510040000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.000000000000000,  0.291510040000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.500000000000000,  0.208489960000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.208489960000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.791510040000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 30    coordinates: [  0.500000000000000,  0.791510040000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 31    coordinates: [  0.000000000000000,  0.708489960000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 32    coordinates: [  0.708489960000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Sb # 33    coordinates: [  0.707995780000000,  0.292004220000000,  0.461427540000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 34    coordinates: [  0.292004220000000,  0.707995780000000,  0.461427540000000 ]    mass: 121.760000    reduced_to: 34  - symbol: Sb # 35    coordinates: [  0.292004220000000,  0.292004220000000,  0.538572460000000 ]    mass: 121.760000    reduced_to: 35  - symbol: Sb # 36    coordinates: [  0.207995780000000,  0.207995780000000,  0.038572460000000 ]    mass: 121.760000    reduced_to: 36  - symbol: Sb # 37    coordinates: [  0.207995780000000,  0.792004220000000,  0.961427540000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 38    coordinates: [  0.792004220000000,  0.207995780000000,  0.961427540000000 ]    mass: 121.760000    reduced_to: 34  - symbol: Sb # 39    coordinates: [  0.792004220000000,  0.792004220000000,  0.038572460000000 ]    mass: 121.760000    reduced_to: 35  - symbol: Sb # 40    coordinates: [  0.707995780000000,  0.707995780000000,  0.538572460000000 ]    mass: 121.760000    reduced_to: 36  - symbol: Cs # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.696155940000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 42  - symbol: Cs # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 43  - symbol: Cs # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.303844060000000 ]    mass: 132.905452    reduced_to: 44  - symbol: Cs # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.196155940000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 42  - symbol: Cs # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 43  - symbol: Cs # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.803844060000000 ]    mass: 132.905452    reduced_to: 44supercell:  lattice:  - [     9.635564620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.635564620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.784677960000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.978449720000000,  0.778444170000000,  0.115205040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.021550280000000,  0.221555830000000,  0.115205040000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.778444170000000,  0.978449720000000,  0.115205040000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.721555830000000,  0.478449720000000,  0.384794960000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.278444170000000,  0.521550280000000,  0.384794960000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.478449720000000,  0.721555830000000,  0.384794960000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.521550280000000,  0.278444170000000,  0.384794960000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.276127230000000,  0.276127230000000,  0.185713380000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.223872770000000,  0.223872770000000,  0.685713380000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.223872770000000,  0.776127230000000,  0.314286620000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.776127230000000,  0.223872770000000,  0.314286620000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.221555830000000,  0.021550280000000,  0.115205040000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.478449720000000,  0.278444170000000,  0.615205040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.521550280000000,  0.721555830000000,  0.615205040000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.278444170000000,  0.478449720000000,  0.615205040000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.221555830000000,  0.978449720000000,  0.884794960000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.778444170000000,  0.021550280000000,  0.884794960000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.978449720000000,  0.221555830000000,  0.884794960000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.021550280000000,  0.778444170000000,  0.884794960000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.776127230000000,  0.776127230000000,  0.685713380000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.723872770000000,  0.723872770000000,  0.185713380000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.723872770000000,  0.276127230000000,  0.814286620000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.276127230000000,  0.723872770000000,  0.814286620000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.721555830000000,  0.521550280000000,  0.615205040000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Cl # 25    coordinates: [  0.291510040000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.000000000000000,  0.291510040000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.500000000000000,  0.208489960000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.208489960000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.791510040000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 30    coordinates: [  0.500000000000000,  0.791510040000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 31    coordinates: [  0.000000000000000,  0.708489960000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 32    coordinates: [  0.708489960000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Sb # 33    coordinates: [  0.707995780000000,  0.292004220000000,  0.461427540000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 34    coordinates: [  0.292004220000000,  0.707995780000000,  0.461427540000000 ]    mass: 121.760000    reduced_to: 34  - symbol: Sb # 35    coordinates: [  0.292004220000000,  0.292004220000000,  0.538572460000000 ]    mass: 121.760000    reduced_to: 35  - symbol: Sb # 36    coordinates: [  0.207995780000000,  0.207995780000000,  0.038572460000000 ]    mass: 121.760000    reduced_to: 36  - symbol: Sb # 37    coordinates: [  0.207995780000000,  0.792004220000000,  0.961427540000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 38    coordinates: [  0.792004220000000,  0.207995780000000,  0.961427540000000 ]    mass: 121.760000    reduced_to: 34  - symbol: Sb # 39    coordinates: [  0.792004220000000,  0.792004220000000,  0.038572460000000 ]    mass: 121.760000    reduced_to: 35  - symbol: Sb # 40    coordinates: [  0.707995780000000,  0.707995780000000,  0.538572460000000 ]    mass: 121.760000    reduced_to: 36  - symbol: Cs # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.696155940000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 42  - symbol: Cs # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 43  - symbol: Cs # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.303844060000000 ]    mass: 132.905452    reduced_to: 44  - symbol: Cs # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.196155940000000 ]    mass: 132.905452    reduced_to: 41  - symbol: Cs # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 42  - symbol: Cs # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 43  - symbol: Cs # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.803844060000000 ]    mass: 132.905452    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1003415100000000,  0.0068992800000000, -0.0383519000000000 ]  - [  -0.0005627400000000, -0.0000271300000000, -0.0004350300000000 ]  - [   0.0022525700000000, -0.0053534600000000, -0.0001947000000000 ]  - [  -0.0003730200000000,  0.0002479600000000, -0.0002019600000000 ]  - [   0.0004492200000000, -0.0002501400000000,  0.0000608100000000 ]  - [   0.0009862600000000, -0.0001012900000000, -0.0005084900000000 ]  - [  -0.0000876000000000,  0.0000935300000000, -0.0003291600000000 ]  - [   0.0005433900000000,  0.0001650200000000,  0.0002311200000000 ]  - [  -0.0000143700000000, -0.0000643700000000,  0.0001051400000000 ]  - [   0.0013765700000000, -0.0002695900000000,  0.0022472300000000 ]  - [  -0.0003396000000000, -0.0000539100000000, -0.0001592100000000 ]  - [   0.0010558000000000,  0.0016422200000000, -0.0002991200000000 ]  - [   0.0003465600000000,  0.0000848700000000,  0.0003273100000000 ]  - [   0.0002415000000000, -0.0000814100000000,  0.0002921900000000 ]  - [   0.0001922800000000, -0.0001303900000000,  0.0001846900000000 ]  - [  -0.0007027000000000,  0.0029186400000000, -0.0015780500000000 ]  - [  -0.0003739900000000, -0.0028930600000000,  0.0012039000000000 ]  - [  -0.0011771300000000, -0.0001824200000000,  0.0001876200000000 ]  - [   0.0006504600000000,  0.0003129700000000, -0.0016864300000000 ]  - [  -0.0000089300000000,  0.0001933700000000,  0.0008546500000000 ]  - [   0.0116928000000000,  0.0028478600000000, -0.0027219500000000 ]  - [   0.0002382700000000, -0.0002154000000000,  0.0006760100000000 ]  - [   0.0016973700000000, -0.0016169100000000, -0.0050523000000000 ]  - [  -0.0001641700000000,  0.0000037800000000,  0.0002203900000000 ]  - 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