# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d2adc4b-82b6-4ec0-80c4-305863dbdf14/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 Er(ClO4)3 / P6_3/m (176) / materials id 29888](https://mdr.nims.go.jp/datasets/90adc678-8f62-4026-bb1d-5a70789fb09b)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.234302880000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.617151440000000,     7.997140890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.532428860000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.214472230000000,  0.192650030000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.192650030000000,  0.978177800000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.021822200000000,  0.214472230000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.978177800000000,  0.785527770000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.807349970000000,  0.021822200000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.785527770000000,  0.807349970000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.742022810000000,  0.203156650000000,  0.462346290000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.203156650000000,  0.461133850000000,  0.962346290000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.554304060000000,  0.526983950000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.526983950000000,  0.972679890000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.027320110000000,  0.554304060000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.972679890000000,  0.445695940000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.473016050000000,  0.027320110000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.445695940000000,  0.473016050000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.742022810000000,  0.203156650000000,  0.037653710000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.203156650000000,  0.461133850000000,  0.537653710000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.538866150000000,  0.742022810000000,  0.537653710000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.461133850000000,  0.257977190000000,  0.037653710000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.796843350000000,  0.538866150000000,  0.037653710000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.257977190000000,  0.796843350000000,  0.537653710000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.257977190000000,  0.796843350000000,  0.962346290000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.796843350000000,  0.538866150000000,  0.462346290000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.461133850000000,  0.257977190000000,  0.462346290000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.538866150000000,  0.742022810000000,  0.962346290000000 ]    mass: 15.999400  - symbol: Cl # 25    coordinates: [  0.390002010000000,  0.295127550000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.295127550000000,  0.905125540000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.094874460000000,  0.390002010000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.905125540000000,  0.609997990000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.704872450000000,  0.094874460000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.609997990000000,  0.704872450000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Er # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 167.259000  - symbol: Er # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.108291877902970,     0.062522344782649,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.125044689565298,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.180752437185428 ] # c*unit_cell:  lattice:  - [     9.234302880000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.617151440000000,     7.997140890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.532428860000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.214472230000000,  0.192650030000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.192650030000000,  0.978177800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.021822200000000,  0.214472230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.978177800000000,  0.785527770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.807349970000000,  0.021822200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.785527770000000,  0.807349970000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.742022810000000,  0.203156650000000,  0.462346290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.203156650000000,  0.461133850000000,  0.962346290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.554304060000000,  0.526983950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.526983950000000,  0.972679890000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.027320110000000,  0.554304060000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.972679890000000,  0.445695940000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.473016050000000,  0.027320110000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.445695940000000,  0.473016050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.742022810000000,  0.203156650000000,  0.037653710000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.203156650000000,  0.461133850000000,  0.537653710000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.538866150000000,  0.742022810000000,  0.537653710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.461133850000000,  0.257977190000000,  0.037653710000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.796843350000000,  0.538866150000000,  0.037653710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.257977190000000,  0.796843350000000,  0.537653710000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.257977190000000,  0.796843350000000,  0.962346290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.796843350000000,  0.538866150000000,  0.462346290000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.461133850000000,  0.257977190000000,  0.462346290000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.538866150000000,  0.742022810000000,  0.962346290000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.390002010000000,  0.295127550000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.295127550000000,  0.905125540000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.094874460000000,  0.390002010000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.905125540000000,  0.609997990000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.704872450000000,  0.094874460000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.609997990000000,  0.704872450000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Er # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 31  - symbol: Er # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 32supercell:  lattice:  - [     9.234302880000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.617151440000000,     7.997140890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.064857719999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.214472230000000,  0.192650030000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.214472230000000,  0.192650030000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.192650030000000,  0.978177800000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.192650030000000,  0.978177800000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.021822200000000,  0.214472230000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.021822200000000,  0.214472230000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.978177800000000,  0.785527770000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.978177800000000,  0.785527770000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.807349970000000,  0.021822200000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.807349970000000,  0.021822200000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.785527770000000,  0.807349970000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.785527770000000,  0.807349970000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.742022810000000,  0.203156650000000,  0.231173145000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.742022810000000,  0.203156650000000,  0.731173145000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.203156650000000,  0.461133850000000,  0.481173145000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.203156650000000,  0.461133850000000,  0.981173145000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.554304060000000,  0.526983950000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.554304060000000,  0.526983950000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.526983950000000,  0.972679890000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.526983950000000,  0.972679890000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.027320110000000,  0.554304060000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.027320110000000,  0.554304060000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.972679890000000,  0.445695940000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.972679890000000,  0.445695940000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.473016050000000,  0.027320110000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.473016050000000,  0.027320110000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.445695940000000,  0.473016050000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.445695940000000,  0.473016050000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.742022810000000,  0.203156650000000,  0.018826855000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.742022810000000,  0.203156650000000,  0.518826855000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.203156650000000,  0.461133850000000,  0.268826855000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.203156650000000,  0.461133850000000,  0.768826855000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.538866150000000,  0.742022810000000,  0.268826855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.538866150000000,  0.742022810000000,  0.768826855000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.461133850000000,  0.257977190000000,  0.018826855000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.461133850000000,  0.257977190000000,  0.518826855000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.796843350000000,  0.538866150000000,  0.018826855000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.796843350000000,  0.538866150000000,  0.518826855000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.257977190000000,  0.796843350000000,  0.268826855000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.257977190000000,  0.796843350000000,  0.768826855000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.257977190000000,  0.796843350000000,  0.481173145000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.257977190000000,  0.796843350000000,  0.981173145000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.796843350000000,  0.538866150000000,  0.231173145000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.796843350000000,  0.538866150000000,  0.731173145000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.461133850000000,  0.257977190000000,  0.231173145000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.461133850000000,  0.257977190000000,  0.731173145000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.538866150000000,  0.742022810000000,  0.481173145000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.538866150000000,  0.742022810000000,  0.981173145000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Cl # 49    coordinates: [  0.390002010000000,  0.295127550000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.390002010000000,  0.295127550000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.295127550000000,  0.905125540000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 52    coordinates: [  0.295127550000000,  0.905125540000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 53    coordinates: [  0.094874460000000,  0.390002010000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 54    coordinates: [  0.094874460000000,  0.390002010000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 55    coordinates: [  0.905125540000000,  0.609997990000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.905125540000000,  0.609997990000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 57    coordinates: [  0.704872450000000,  0.094874460000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 58    coordinates: [  0.704872450000000,  0.094874460000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 59    coordinates: [  0.609997990000000,  0.704872450000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 59  - symbol: Cl # 60    coordinates: [  0.609997990000000,  0.704872450000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 59  - symbol: Er # 61    coordinates: [  0.333333330000000,  0.666666670000000,  0.125000000000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.625000000000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.375000000000000 ]    mass: 167.259000    reduced_to: 63  - symbol: Er # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.875000000000000 ]    mass: 167.259000    reduced_to: 63displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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