# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f6184b7-850e-4df1-8a0e-2acc3ffe9042/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 SbI(ClF3)2 / Cmce (64) / materials id 560789](https://mdr.nims.go.jp/datasets/c2c60c91-783e-40f0-9d97-0e7d3228a411)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"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,   1 ]primitive_cell:  lattice:  - [     5.293614865000000,    -6.033262380000000,     0.000000000000000 ] # a  - [     5.293614865000000,     6.033262380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.038275150000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.706770180000000,  0.293229820000000,  0.940918180000000 ]    mass: 121.760000  - symbol: Sb # 2    coordinates: [  0.793229820000000,  0.206770180000000,  0.440918180000000 ]    mass: 121.760000  - symbol: Sb # 3    coordinates: [  0.206770180000000,  0.793229820000000,  0.559081820000000 ]    mass: 121.760000  - symbol: Sb # 4    coordinates: [  0.293229820000000,  0.706770180000000,  0.059081820000000 ]    mass: 121.760000  - symbol: I  # 5    coordinates: [  0.158189380000000,  0.341810620000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.841810620000000,  0.658189380000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.658189380000000,  0.841810620000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.341810620000000,  0.158189380000000,  0.250000000000000 ]    mass: 126.904470  - symbol: Cl # 9    coordinates: [  0.195177720000000,  0.128370880000000,  0.860770390000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.695177720000000,  0.628370880000000,  0.639229610000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.804822280000000,  0.871629120000000,  0.139229610000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.128370880000000,  0.195177720000000,  0.139229610000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.304822280000000,  0.371629120000000,  0.360770390000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.628370880000000,  0.695177720000000,  0.360770390000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.371629120000000,  0.304822280000000,  0.639229610000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.871629120000000,  0.804822280000000,  0.860770390000000 ]    mass: 35.453000  - symbol: F  # 17    coordinates: [  0.611664960000000,  0.134331600000000,  0.345434940000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.928750080000000,  0.071249920000000,  0.367714950000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.071249920000000,  0.928750080000000,  0.632285050000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.111664960000000,  0.634331600000000,  0.154565060000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.711608610000000,  0.028890330000000,  0.530320690000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.150552970000000,  0.849447030000000,  0.996643850000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.571249920000000,  0.428750080000000,  0.867714950000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.428750080000000,  0.571249920000000,  0.132285050000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.865668400000000,  0.388335040000000,  0.345434940000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.028890330000000,  0.711608610000000,  0.469679310000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.634331600000000,  0.111664960000000,  0.845434940000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.288391390000000,  0.971109670000000,  0.469679310000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.211608610000000,  0.528890330000000,  0.969679310000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.349447030000000,  0.650552970000000,  0.496643850000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.888335040000000,  0.365668400000000,  0.845434940000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.134331600000000,  0.611664960000000,  0.654565060000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.471109670000000,  0.788391390000000,  0.969679310000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.388335040000000,  0.865668400000000,  0.654565060000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.365668400000000,  0.888335040000000,  0.154565060000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.849447030000000,  0.150552970000000,  0.003356150000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.971109670000000,  0.288391390000000,  0.530320690000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.788391390000000,  0.471109670000000,  0.030320690000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.528890330000000,  0.211608610000000,  0.030320690000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.650552970000000,  0.349447030000000,  0.503356150000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.094453414679989,    -0.082873902792207,     0.000000000000000 ] # a*  - [     0.094453414679989,     0.082873902792207,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.076697261600588 ] # c*unit_cell:  lattice:  - [    10.587229730000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.066524760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.038275150000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.500000000000000,  0.793229820000000,  0.940918180000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.500000000000000,  0.706770180000000,  0.440918180000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.500000000000000,  0.293229820000000,  0.559081820000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.500000000000000,  0.206770180000000,  0.059081820000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.000000000000000,  0.293229820000000,  0.940918180000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 6    coordinates: [  0.000000000000000,  0.206770180000000,  0.440918180000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 7    coordinates: [  0.000000000000000,  0.793229820000000,  0.559081820000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 8    coordinates: [  0.000000000000000,  0.706770180000000,  0.059081820000000 ]    mass: 121.760000    reduced_to: 4  - symbol: I  # 9    coordinates: [  0.250000000000000,  0.091810620000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.750000000000000,  0.908189380000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.750000000000000,  0.091810620000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.250000000000000,  0.908189380000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.750000000000000,  0.591810620000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 14    coordinates: [  0.250000000000000,  0.408189380000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 15    coordinates: [  0.250000000000000,  0.591810620000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 16    coordinates: [  0.750000000000000,  0.408189380000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 12  - symbol: Cl # 17    coordinates: [  0.161774300000000,  0.966596580000000,  0.860770390000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.661774300000000,  0.966596580000000,  0.639229610000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.838225700000000,  0.033403420000000,  0.139229610000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.161774300000000,  0.033403420000000,  0.139229610000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.338225700000000,  0.033403420000000,  0.360770390000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.661774300000000,  0.033403420000000,  0.360770390000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.338225700000000,  0.966596580000000,  0.639229610000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.838225700000000,  0.966596580000000,  0.860770390000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.661774300000000,  0.466596580000000,  0.860770390000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 26    coordinates: [  0.161774300000000,  0.466596580000000,  0.639229610000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 27    coordinates: [  0.338225700000000,  0.533403420000000,  0.139229610000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 28    coordinates: [  0.661774300000000,  0.533403420000000,  0.139229610000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 29    coordinates: [  0.838225700000000,  0.533403420000000,  0.360770390000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 30    coordinates: [  0.161774300000000,  0.533403420000000,  0.360770390000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 31    coordinates: [  0.838225700000000,  0.466596580000000,  0.639229610000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 32    coordinates: [  0.338225700000000,  0.466596580000000,  0.860770390000000 ]    mass: 35.453000    reduced_to: 24  - symbol: F  # 33    coordinates: [  0.372998280000000,  0.761333320000000,  0.345434940000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.500000000000000,  0.571249920000000,  0.367714950000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.500000000000000,  0.428750080000000,  0.632285050000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.372998280000000,  0.261333320000000,  0.154565060000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.370249470000000,  0.658640860000000,  0.530320690000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.349447030000000,  0.996643850000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.500000000000000,  0.928750080000000,  0.867714950000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.500000000000000,  0.071249920000000,  0.132285050000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.627001720000000,  0.761333320000000,  0.345434940000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.370249470000000,  0.341359140000000,  0.469679310000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.372998280000000,  0.738666680000000,  0.845434940000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.629750530000000,  0.341359140000000,  0.469679310000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.370249470000000,  0.158640860000000,  0.969679310000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.500000000000000,  0.150552970000000,  0.496643850000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.627001720000000,  0.738666680000000,  0.845434940000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.372998280000000,  0.238666680000000,  0.654565060000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.629750530000000,  0.158640860000000,  0.969679310000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.627001720000000,  0.238666680000000,  0.654565060000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.627001720000000,  0.261333320000000,  0.154565060000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.500000000000000,  0.650552970000000,  0.003356150000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.629750530000000,  0.658640860000000,  0.530320690000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.629750530000000,  0.841359140000000,  0.030320690000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.370249470000000,  0.841359140000000,  0.030320690000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.500000000000000,  0.849447030000000,  0.503356150000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.872998280000000,  0.261333320000000,  0.345434940000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 58    coordinates: [  0.000000000000000,  0.071249920000000,  0.367714950000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 59    coordinates: [  0.000000000000000,  0.928750080000000,  0.632285050000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 60    coordinates: [  0.872998280000000,  0.761333320000000,  0.154565060000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 61    coordinates: [  0.870249470000000,  0.158640860000000,  0.530320690000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 62    coordinates: [  0.000000000000000,  0.849447030000000,  0.996643850000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 63    coordinates: [  0.000000000000000,  0.428750080000000,  0.867714950000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 64    coordinates: [  0.000000000000000,  0.571249920000000,  0.132285050000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 65    coordinates: [  0.127001720000000,  0.261333320000000,  0.345434940000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 66    coordinates: [  0.870249470000000,  0.841359140000000,  0.469679310000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 67    coordinates: [  0.872998280000000,  0.238666680000000,  0.845434940000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 68    coordinates: [  0.129750530000000,  0.841359140000000,  0.469679310000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 69    coordinates: [  0.870249470000000,  0.658640860000000,  0.969679310000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 70    coordinates: [  0.000000000000000,  0.650552970000000,  0.496643850000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 71    coordinates: [  0.127001720000000,  0.238666680000000,  0.845434940000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 72    coordinates: [  0.872998280000000,  0.738666680000000,  0.654565060000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 73    coordinates: [  0.129750530000000,  0.658640860000000,  0.969679310000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 74    coordinates: [  0.127001720000000,  0.738666680000000,  0.654565060000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 75    coordinates: [  0.127001720000000,  0.761333320000000,  0.154565060000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 76    coordinates: [  0.000000000000000,  0.150552970000000,  0.003356150000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 77    coordinates: [  0.129750530000000,  0.158640860000000,  0.530320690000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 78    coordinates: [  0.129750530000000,  0.341359140000000,  0.030320690000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 79    coordinates: [  0.870249470000000,  0.341359140000000,  0.030320690000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 80    coordinates: [  0.000000000000000,  0.349447030000000,  0.503356150000000 ]    mass: 18.998403    reduced_to: 56supercell:  lattice:  - [    10.587229730000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.066524760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.038275150000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.500000000000000,  0.793229820000000,  0.940918180000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.500000000000000,  0.706770180000000,  0.440918180000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.500000000000000,  0.293229820000000,  0.559081820000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.500000000000000,  0.206770180000000,  0.059081820000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.000000000000000,  0.293229820000000,  0.940918180000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 6    coordinates: [  0.000000000000000,  0.206770180000000,  0.440918180000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 7    coordinates: [  0.000000000000000,  0.793229820000000,  0.559081820000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 8    coordinates: [  0.000000000000000,  0.706770180000000,  0.059081820000000 ]    mass: 121.760000    reduced_to: 4  - 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