# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d0f37b9-9560-423d-b37a-74f378dbb1e2/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 La(ClO4)3 / R3c (161) / materials id 780362](https://mdr.nims.go.jp/datasets/8cd37906-4158-4671-8372-60d0a89e6bd9)

## 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: "R3c"  number: 161  Hall_symbol: "R 3 -2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.247438270000004,     2.452259623333331,     8.512944156666657 ] # a  - [    -4.247438269999996,     2.452259623333331,     8.512944156666657 ] # b  - [     0.000000000000004,    -4.904519246666669,     8.512944156666657 ] # c  points:  - symbol: La # 1    coordinates: [  0.059520670000000,  0.059520680000002,  0.059520670000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.559520670000000,  0.559520660000003,  0.559520670000000 ]    mass: 138.905470  - symbol: Cl # 3    coordinates: [  0.189328710000000,  0.468909730000003,  0.842378260000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.842378260000000,  0.189328720000002,  0.468909720000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.689328710000000,  0.342378260000002,  0.968909720000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.468909720000000,  0.842378270000002,  0.189328710000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.342378250000000,  0.968909730000002,  0.689328710000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.968909720000000,  0.689328720000002,  0.342378250000000 ]    mass: 35.453000  - symbol: O  # 9    coordinates: [  0.136320060000000,  0.076693170000003,  0.748263430000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.748263430000000,  0.136320060000003,  0.076693170000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.199671650000000,  0.292098950000002,  0.882775510000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.943710920000000,  0.006111090000003,  0.572572980000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.335104230000000,  0.419918150000003,  0.889122420000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.443710910000000,  0.072572980000002,  0.506111090000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.699671660000000,  0.382775520000003,  0.792098940000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.076693170000000,  0.748263430000003,  0.136320060000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.006111100000000,  0.572572970000003,  0.943710920000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.636320070000000,  0.248263440000002,  0.576693170000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.882775510000000,  0.199671660000003,  0.292098940000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.889122420000000,  0.335104250000003,  0.419918130000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.248263440000000,  0.576693170000002,  0.636320070000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.072572970000000,  0.506111100000002,  0.443710910000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.382775520000000,  0.792098940000003,  0.699671660000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.792098940000000,  0.699671660000003,  0.382775520000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.506111090000000,  0.443710920000002,  0.072572970000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.576693170000000,  0.636320070000002,  0.248263440000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.835104230000000,  0.389122430000002,  0.919918130000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.419918130000000,  0.889122440000003,  0.335104230000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.292098940000000,  0.882775520000002,  0.199671650000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.572572980000000,  0.943710910000003,  0.006111100000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.389122420000000,  0.919918140000002,  0.835104230000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.919918130000000,  0.835104240000002,  0.389122420000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.117718014533970,     0.067964527524259,     0.039156057786693 ] # a*  - [    -0.117718014533970,     0.067964527524259,     0.039156057786693 ] # b*  - [    -0.000000000000000,    -0.135929055048517,     0.039156057786693 ] # c*unit_cell:  lattice:  - [     8.494876540000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.247438270000000,     7.356778870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.538832469999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.726187340000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.892854000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.059520670000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.226187340000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.392854000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.559520670000000 ]    mass: 138.905470    reduced_to: 2  - symbol: Cl # 7    coordinates: [  0.355789810000000,  0.991160640000000,  0.833538900000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.008839360000000,  0.364629180000000,  0.833538900000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.022456480000000,  0.697962510000000,  0.666872230000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.635370820000000,  0.644210190000000,  0.833538900000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.675506020000000,  0.977543520000000,  0.666872230000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.302037490000000,  0.324493980000000,  0.666872230000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.022456480000000,  0.324493980000000,  0.166872230000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 14    coordinates: [  0.675506020000000,  0.697962510000000,  0.166872230000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 15    coordinates: [  0.689123150000000,  0.031295850000000,  0.000205570000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 16    coordinates: [  0.302037490000000,  0.977543520000000,  0.166872230000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 17    coordinates: [  0.342172690000000,  0.310876850000000,  0.000205570000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 18    coordinates: [  0.968704150000000,  0.657827310000000,  0.000205570000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 19    coordinates: [  0.689123150000000,  0.657827310000000,  0.500205570000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 20    coordinates: [  0.342172690000000,  0.031295850000000,  0.500205570000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 21    coordinates: [  0.355789810000000,  0.364629180000000,  0.333538900000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 22    coordinates: [  0.968704150000000,  0.310876850000000,  0.500205570000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 23    coordinates: [  0.008839360000000,  0.644210190000000,  0.333538900000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 24    coordinates: [  0.635370820000000,  0.991160640000000,  0.333538900000000 ]    mass: 35.453000    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.149227840000000,  0.238828790000000,  0.987092220000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.761171210000000,  0.910399050000000,  0.987092220000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.408156280000000,  0.908739860000000,  0.791515370000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.102912590000000,  0.268225350000000,  0.840798330000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.453722630000000,  0.992259180000000,  0.881381600000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.769579250000000,  0.168020570000000,  0.674131660000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.741489620000000,  0.166083100000000,  0.958182040000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.089600950000000,  0.850772160000000,  0.987092220000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.165312770000000,  0.897087410000000,  0.840798330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.815894510000000,  0.243732390000000,  0.820425560000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.091260140000000,  0.499416430000000,  0.791515370000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.007740820000000,  0.461463470000000,  0.881381600000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.427837880000000,  0.184105490000000,  0.820425560000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.398441310000000,  0.230420750000000,  0.674131660000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.424593480000000,  0.258510380000000,  0.958182040000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.833916900000000,  0.575406520000000,  0.958182040000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.831979430000000,  0.601558690000000,  0.674131660000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.756267610000000,  0.572162120000000,  0.820425560000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.120389300000000,  0.794796800000000,  0.714714930000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.538536530000000,  0.546277370000000,  0.881381600000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.500583570000000,  0.591843720000000,  0.791515370000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.731774650000000,  0.834687230000000,  0.840798330000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.674407490000000,  0.879610700000000,  0.714714930000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.205203200000000,  0.325592510000000,  0.714714930000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.815894510000000,  0.572162120000000,  0.320425560000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.427837880000000,  0.243732390000000,  0.320425560000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.074822950000000,  0.242073190000000,  0.124848710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.769579250000000,  0.601558690000000,  0.174131660000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.120389300000000,  0.325592510000000,  0.214714930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.436245920000000,  0.501353900000000,  0.007465000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.408156280000000,  0.499416430000000,  0.291515370000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.756267610000000,  0.184105490000000,  0.320425560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.831979430000000,  0.230420750000000,  0.174131660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.482561170000000,  0.577065720000000,  0.153758890000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.757926810000000,  0.832749760000000,  0.124848710000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.674407490000000,  0.794796800000000,  0.214714930000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.094504550000000,  0.517438830000000,  0.153758890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.065107980000000,  0.563754080000000,  0.007465000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.091260140000000,  0.591843720000000,  0.291515370000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.500583570000000,  0.908739860000000,  0.291515370000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.498646100000000,  0.934892020000000,  0.007465000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.422934280000000,  0.905495450000000,  0.153758890000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.787055970000000,  0.128130130000000,  0.048048260000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.205203200000000,  0.879610700000000,  0.214714930000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.167250240000000,  0.925177050000000,  0.124848710000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.398441310000000,  0.168020570000000,  0.174131660000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.341074160000000,  0.212944030000000,  0.048048260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.871869870000000,  0.658925840000000,  0.048048260000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.482561170000000,  0.905495450000000,  0.653758890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 74    coordinates: [  0.094504550000000,  0.577065720000000,  0.653758890000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 75    coordinates: [  0.741489620000000,  0.575406520000000,  0.458182040000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 76    coordinates: [  0.436245920000000,  0.934892020000000,  0.507465000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 77    coordinates: [  0.787055970000000,  0.658925840000000,  0.548048260000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 78    coordinates: [  0.102912590000000,  0.834687230000000,  0.340798330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 79    coordinates: [  0.074822950000000,  0.832749760000000,  0.624848710000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 80    coordinates: [  0.422934280000000,  0.517438830000000,  0.653758890000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 81    coordinates: [  0.498646100000000,  0.563754080000000,  0.507465000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 82    coordinates: [  0.149227840000000,  0.910399050000000,  0.487092220000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 83    coordinates: [  0.424593480000000,  0.166083100000000,  0.458182040000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 84    coordinates: [  0.341074160000000,  0.128130130000000,  0.548048260000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 85    coordinates: [  0.761171210000000,  0.850772160000000,  0.487092220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.731774650000000,  0.897087410000000,  0.340798330000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 87    coordinates: [  0.757926810000000,  0.925177050000000,  0.624848710000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 88    coordinates: [  0.167250240000000,  0.242073190000000,  0.624848710000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 89    coordinates: [  0.165312770000000,  0.268225350000000,  0.340798330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.089600950000000,  0.238828790000000,  0.487092220000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 91    coordinates: [  0.453722630000000,  0.461463470000000,  0.381381600000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 92    coordinates: [  0.871869870000000,  0.212944030000000,  0.548048260000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 93    coordinates: [  0.833916900000000,  0.258510380000000,  0.458182040000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.065107980000000,  0.501353900000000,  0.507465000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 95    coordinates: [  0.007740820000000,  0.546277370000000,  0.381381600000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 96    coordinates: [  0.538536530000000,  0.992259180000000,  0.381381600000000 ]    mass: 15.999400    reduced_to: 48supercell:  lattice:  - [     8.494876540000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.247438270000000,     7.356778870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.538832469999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.726187340000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.892854000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.059520670000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.226187340000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.392854000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.559520670000000 ]    mass: 138.905470    reduced_to: 2  - symbol: Cl # 7    coordinates: [  0.355789810000000,  0.991160640000000,  0.833538900000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.008839360000000,  0.364629180000000,  0.833538900000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.022456480000000,  0.697962510000000,  0.666872230000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.635370820000000,  0.644210190000000,  0.833538900000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.675506020000000,  0.977543520000000,  0.666872230000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.302037490000000,  0.324493980000000,  0.666872230000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.022456480000000,  0.324493980000000,  0.166872230000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 14    coordinates: [  0.675506020000000,  0.697962510000000,  0.166872230000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 15    coordinates: [  0.689123150000000,  0.031295850000000,  0.000205570000000 ]    mass: 35.453000    reduced_to: 9  - 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