# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/943de278-ce86-4ae3-9d74-a68d7673c3e8/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 KSbClF3 / Pbca (61) / materials id 23634](https://mdr.nims.go.jp/datasets/1e059ca4-726c-46dd-b968-eadf3a389be0)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.846989280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.992871440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.880552809999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.888795950000000,  0.261391510000000,  0.348899130000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.388795950000000,  0.238608490000000,  0.651100870000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.111204050000000,  0.761391510000000,  0.151100870000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.611204050000000,  0.738608490000000,  0.848899130000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.111204050000000,  0.738608490000000,  0.651100870000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.611204050000000,  0.761391510000000,  0.348899130000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.888795950000000,  0.238608490000000,  0.848899130000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.388795950000000,  0.261391510000000,  0.151100870000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.615340190000000,  0.497968110000000,  0.152649880000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.115340190000000,  0.002031890000000,  0.847350120000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.384659810000000,  0.997968110000000,  0.347350120000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.884659810000000,  0.502031890000000,  0.652649880000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.384659810000000,  0.502031890000000,  0.847350120000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.884659810000000,  0.997968110000000,  0.152649880000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.615340190000000,  0.002031890000000,  0.652649880000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.165327560000000,  0.031668470000000,  0.047257110000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.665327560000000,  0.031668470000000,  0.452742890000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.165327560000000,  0.468331530000000,  0.547257110000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.334672440000000,  0.531668470000000,  0.047257110000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.834672440000000,  0.968331530000000,  0.952742890000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.334672440000000,  0.968331530000000,  0.547257110000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.834672440000000,  0.531668470000000,  0.452742890000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.665327560000000,  0.468331530000000,  0.952742890000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.115340190000000,  0.497968110000000,  0.347350120000000 ]    mass: 18.998403  - symbol: Cl # 25    coordinates: [  0.019013360000000,  0.370714520000000,  0.149775590000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.019013360000000,  0.129285480000000,  0.649775590000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.480986640000000,  0.870714520000000,  0.149775590000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.980986640000000,  0.629285480000000,  0.850224410000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.480986640000000,  0.629285480000000,  0.649775590000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.980986640000000,  0.870714520000000,  0.350224410000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.519013360000000,  0.129285480000000,  0.850224410000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.519013360000000,  0.370714520000000,  0.350224410000000 ]    mass: 35.453000  - symbol: K  # 33    coordinates: [  0.679989000000000,  0.199039360000000,  0.058553050000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.179989000000000,  0.300960640000000,  0.941446950000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.320011000000000,  0.699039360000000,  0.441446950000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.820011000000000,  0.800960640000000,  0.558553050000000 ]    mass: 39.098300  - symbol: K  # 37    coordinates: [  0.179989000000000,  0.199039360000000,  0.441446950000000 ]    mass: 39.098300  - symbol: K  # 38    coordinates: [  0.820011000000000,  0.699039360000000,  0.058553050000000 ]    mass: 39.098300  - symbol: K  # 39    coordinates: [  0.679989000000000,  0.300960640000000,  0.558553050000000 ]    mass: 39.098300  - symbol: K  # 40    coordinates: [  0.320011000000000,  0.800960640000000,  0.941446950000000 ]    mass: 39.098300  - symbol: Sb # 41    coordinates: [  0.634493540000000,  0.003948960000000,  0.321571130000000 ]    mass: 121.760000  - symbol: Sb # 42    coordinates: [  0.134493540000000,  0.496051040000000,  0.678428870000000 ]    mass: 121.760000  - symbol: Sb # 43    coordinates: [  0.365506460000000,  0.503948960000000,  0.178428870000000 ]    mass: 121.760000  - symbol: Sb # 44    coordinates: [  0.865506460000000,  0.996051040000000,  0.821571130000000 ]    mass: 121.760000  - symbol: Sb # 45    coordinates: [  0.365506460000000,  0.996051040000000,  0.678428870000000 ]    mass: 121.760000  - symbol: Sb # 46    coordinates: [  0.865506460000000,  0.503948960000000,  0.321571130000000 ]    mass: 121.760000  - symbol: Sb # 47    coordinates: [  0.634493540000000,  0.496051040000000,  0.821571130000000 ]    mass: 121.760000  - symbol: Sb # 48    coordinates: [  0.134493540000000,  0.003948960000000,  0.178428870000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.127437411256410,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.125111483089236,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.067201804446941 ] # c*unit_cell:  lattice:  - [     7.846989280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.992871440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.880552809999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.888795950000000,  0.261391510000000,  0.348899130000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.388795950000000,  0.238608490000000,  0.651100870000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.111204050000000,  0.761391510000000,  0.151100870000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.611204050000000,  0.738608490000000,  0.848899130000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.111204050000000,  0.738608490000000,  0.651100870000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.611204050000000,  0.761391510000000,  0.348899130000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.888795950000000,  0.238608490000000,  0.848899130000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.388795950000000,  0.261391510000000,  0.151100870000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.615340190000000,  0.497968110000000,  0.152649880000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.115340190000000,  0.002031890000000,  0.847350120000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.384659810000000,  0.997968110000000,  0.347350120000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.884659810000000,  0.502031890000000,  0.652649880000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.384659810000000,  0.502031890000000,  0.847350120000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.884659810000000,  0.997968110000000,  0.152649880000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.615340190000000,  0.002031890000000,  0.652649880000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.165327560000000,  0.031668470000000,  0.047257110000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.665327560000000,  0.031668470000000,  0.452742890000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.165327560000000,  0.468331530000000,  0.547257110000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.334672440000000,  0.531668470000000,  0.047257110000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.834672440000000,  0.968331530000000,  0.952742890000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.334672440000000,  0.968331530000000,  0.547257110000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.834672440000000,  0.531668470000000,  0.452742890000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.665327560000000,  0.468331530000000,  0.952742890000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.115340190000000,  0.497968110000000,  0.347350120000000 ]    mass: 18.998403    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.019013360000000,  0.370714520000000,  0.149775590000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.019013360000000,  0.129285480000000,  0.649775590000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.480986640000000,  0.870714520000000,  0.149775590000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.980986640000000,  0.629285480000000,  0.850224410000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.480986640000000,  0.629285480000000,  0.649775590000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.980986640000000,  0.870714520000000,  0.350224410000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.519013360000000,  0.129285480000000,  0.850224410000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.519013360000000,  0.370714520000000,  0.350224410000000 ]    mass: 35.453000    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.679989000000000,  0.199039360000000,  0.058553050000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.179989000000000,  0.300960640000000,  0.941446950000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.320011000000000,  0.699039360000000,  0.441446950000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.820011000000000,  0.800960640000000,  0.558553050000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.179989000000000,  0.199039360000000,  0.441446950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.820011000000000,  0.699039360000000,  0.058553050000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.679989000000000,  0.300960640000000,  0.558553050000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.320011000000000,  0.800960640000000,  0.941446950000000 ]    mass: 39.098300    reduced_to: 40  - symbol: Sb # 41    coordinates: [  0.634493540000000,  0.003948960000000,  0.321571130000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 42    coordinates: [  0.134493540000000,  0.496051040000000,  0.678428870000000 ]    mass: 121.760000    reduced_to: 42  - symbol: Sb # 43    coordinates: [  0.365506460000000,  0.503948960000000,  0.178428870000000 ]    mass: 121.760000    reduced_to: 43  - symbol: Sb # 44    coordinates: [  0.865506460000000,  0.996051040000000,  0.821571130000000 ]    mass: 121.760000    reduced_to: 44  - symbol: Sb # 45    coordinates: [  0.365506460000000,  0.996051040000000,  0.678428870000000 ]    mass: 121.760000    reduced_to: 45  - symbol: Sb # 46    coordinates: [  0.865506460000000,  0.503948960000000,  0.321571130000000 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 47    coordinates: [  0.634493540000000,  0.496051040000000,  0.821571130000000 ]    mass: 121.760000    reduced_to: 47  - symbol: Sb # 48    coordinates: [  0.134493540000000,  0.003948960000000,  0.178428870000000 ]    mass: 121.760000    reduced_to: 48supercell:  lattice:  - [    15.693978560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.992871440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.880552809999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.444397975000000,  0.261391510000000,  0.348899130000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.944397975000000,  0.261391510000000,  0.348899130000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.194397975000000,  0.238608490000000,  0.651100870000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.694397975000000,  0.238608490000000,  0.651100870000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.055602025000000,  0.761391510000000,  0.151100870000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.555602025000000,  0.761391510000000,  0.151100870000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.305602025000000,  0.738608490000000,  0.848899130000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.805602025000000,  0.738608490000000,  0.848899130000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.055602025000000,  0.738608490000000,  0.651100870000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.555602025000000,  0.738608490000000,  0.651100870000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.305602025000000,  0.761391510000000,  0.348899130000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.805602025000000,  0.761391510000000,  0.348899130000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.444397975000000,  0.238608490000000,  0.848899130000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.944397975000000,  0.238608490000000,  0.848899130000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.194397975000000,  0.261391510000000,  0.151100870000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.694397975000000,  0.261391510000000,  0.151100870000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.307670095000000,  0.497968110000000,  0.152649880000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.807670095000000,  0.497968110000000,  0.152649880000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.057670095000000,  0.002031890000000,  0.847350120000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.557670095000000,  0.002031890000000,  0.847350120000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.192329905000000,  0.997968110000000,  0.347350120000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.692329905000000,  0.997968110000000,  0.347350120000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.442329905000000,  0.502031890000000,  0.652649880000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.942329905000000,  0.502031890000000,  0.652649880000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.192329905000000,  0.502031890000000,  0.847350120000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.692329905000000,  0.502031890000000,  0.847350120000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.442329905000000,  0.997968110000000,  0.152649880000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.942329905000000,  0.997968110000000,  0.152649880000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.307670095000000,  0.002031890000000,  0.652649880000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.807670095000000,  0.002031890000000,  0.652649880000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.082663780000000,  0.031668470000000,  0.047257110000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.582663780000000,  0.031668470000000,  0.047257110000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.332663780000000,  0.031668470000000,  0.452742890000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.832663780000000,  0.031668470000000,  0.452742890000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.082663780000000,  0.468331530000000,  0.547257110000000 ]    mass: 18.998403    reduced_to: 35  - 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