# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e2721118-db20-4cdd-a8f6-76e9dbe78fcd/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 Rb3YCl6 / C2/c (15) / materials id 574571](https://mdr.nims.go.jp/datasets/1c168303-fd3c-453c-8a56-09aa3063313b)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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:  - [    12.754492510000000,    -3.984029840000000,    -0.001601425000000 ] # a  - [    12.754492510000000,     3.984029840000000,    -0.001601425000000 ] # b  - [    -2.105367990000000,     0.000000000000000,    12.580818790000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.276265340000000,  0.833986080000000,  0.944735930000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.023623180000000,  0.650149940000000,  0.194077130000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.528597010000000,  0.165193910000000,  0.353325580000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.833986080000000,  0.276265340000000,  0.444735930000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.834806090000000,  0.471402990000000,  0.146674420000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.165193910000000,  0.528597010000000,  0.853325580000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.723734660000000,  0.166013920000000,  0.055264070000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.166013920000000,  0.723734660000000,  0.555264070000000 ]    mass: 85.467800  - symbol: Rb # 9    coordinates: [  0.650149940000000,  0.023623180000000,  0.694077130000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.976376820000000,  0.349850060000000,  0.805922870000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.349850060000000,  0.976376820000000,  0.305922870000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.471402990000000,  0.834806090000000,  0.646674420000000 ]    mass: 85.467800  - symbol: Y  # 13    coordinates: [  0.204286820000000,  0.795713180000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 14    coordinates: [  0.795713180000000,  0.204286820000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850  - symbol: Cl # 17    coordinates: [  0.275851870000000,  0.384822450000000,  0.577439310000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.482590110000000,  0.642259110000000,  0.178828880000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.789958190000000,  0.852593250000000,  0.964445820000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.642259110000000,  0.482590110000000,  0.678828880000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.635186910000000,  0.864450150000000,  0.188531660000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.210041810000000,  0.147406750000000,  0.035554180000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.147406750000000,  0.210041810000000,  0.535554180000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.517409890000000,  0.357740890000000,  0.821171120000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.018786400000000,  0.103811720000000,  0.203402110000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.896188280000000,  0.981213600000000,  0.296597890000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.384822450000000,  0.275851870000000,  0.077439310000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.135549850000000,  0.364813090000000,  0.311468340000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.724148130000000,  0.615177550000000,  0.422560690000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.852593250000000,  0.789958190000000,  0.464445820000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.357740890000000,  0.517409890000000,  0.321171120000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.151597390000000,  0.735153810000000,  0.060864250000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.735153810000000,  0.151597390000000,  0.560864250000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.264846190000000,  0.848402610000000,  0.439135750000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.364813090000000,  0.135549850000000,  0.811468340000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.103811720000000,  0.018786400000000,  0.703402110000000 ]    mass: 35.453000  - symbol: Cl # 37    coordinates: [  0.981213600000000,  0.896188280000000,  0.796597890000000 ]    mass: 35.453000  - symbol: Cl # 38    coordinates: [  0.848402610000000,  0.264846190000000,  0.939135750000000 ]    mass: 35.453000  - symbol: Cl # 39    coordinates: [  0.615177550000000,  0.724148130000000,  0.922560690000000 ]    mass: 35.453000  - symbol: Cl # 40    coordinates: [  0.864450150000000,  0.635186910000000,  0.688531660000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.039202697066237,    -0.125501068034169,     0.006560471532308 ] # a*  - [     0.039202697066237,     0.125501068034169,     0.006560471532308 ] # b*  - [     0.000009980300996,     0.000000000000000,     0.079487752657333 ] # c*unit_cell:  lattice:  - [    25.508985020000001,     0.000000000000000,    -0.003202850000000 ] # a  - [     0.000000000000000,     7.968059680000000,     0.000000000000000 ] # b  - [    -2.105367990000000,     0.000000000000000,    12.580818790000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.555125710000000,  0.278860370000000,  0.944735930000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.836886560000000,  0.813263380000000,  0.194077130000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.846895460000000,  0.318298450000000,  0.353325580000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.555125710000000,  0.721139630000000,  0.444735930000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.653104540000000,  0.818298450000000,  0.146674420000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.846895460000000,  0.681701550000000,  0.853325580000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.944874290000000,  0.221139630000000,  0.055264070000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.944874290000000,  0.778860370000000,  0.555264070000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.836886560000000,  0.186736620000000,  0.694077130000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.663113440000000,  0.686736620000000,  0.805922870000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.663113440000000,  0.313263380000000,  0.305922870000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.653104540000000,  0.181701550000000,  0.646674420000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 13    coordinates: [  0.055125710000000,  0.778860370000000,  0.944735930000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 14    coordinates: [  0.336886560000000,  0.313263380000000,  0.194077130000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 15    coordinates: [  0.346895460000000,  0.818298450000000,  0.353325580000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 16    coordinates: [  0.055125710000000,  0.221139630000000,  0.444735930000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 17    coordinates: [  0.153104540000000,  0.318298450000000,  0.146674420000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 18    coordinates: [  0.346895460000000,  0.181701550000000,  0.853325580000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 19    coordinates: [  0.444874290000000,  0.721139630000000,  0.055264070000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 20    coordinates: [  0.444874290000000,  0.278860370000000,  0.555264070000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 21    coordinates: [  0.336886560000000,  0.686736620000000,  0.694077130000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 22    coordinates: [  0.163113440000000,  0.186736620000000,  0.805922870000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 23    coordinates: [  0.163113440000000,  0.813263380000000,  0.305922870000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 24    coordinates: [  0.153104540000000,  0.681701550000000,  0.646674420000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Y  # 25    coordinates: [  0.000000000000000,  0.795713180000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 26    coordinates: [  0.500000000000000,  0.704286820000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 26  - symbol: Y  # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 27  - symbol: Y  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 29    coordinates: [  0.500000000000000,  0.295713180000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 30    coordinates: [  0.000000000000000,  0.204286820000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 26  - symbol: Y  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 27  - symbol: Y  # 32    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Cl # 33    coordinates: [  0.830337160000000,  0.554485290000000,  0.577439310000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.562424610000000,  0.079834500000000,  0.178828880000000 ]    mass: 35.453000    reduced_to: 34  - 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symbol: Cl # 59    coordinates: [  0.321275720000000,  0.531317530000000,  0.964445820000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 60    coordinates: [  0.062424610000000,  0.420165500000000,  0.678828880000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 61    coordinates: [  0.249818530000000,  0.614631620000000,  0.188531660000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 62    coordinates: [  0.178724280000000,  0.968682470000000,  0.035554180000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 63    coordinates: [  0.178724280000000,  0.031317530000000,  0.535554180000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 64    coordinates: [  0.437575390000000,  0.920165500000000,  0.821171120000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 65    coordinates: [  0.061299060000000,  0.042512660000000,  0.203402110000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 66    coordinates: [  0.438700940000000,  0.542512660000000,  0.296597890000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 67    coordinates: [  0.330337160000000,  0.945514710000000,  0.077439310000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 68    coordinates: [  0.250181470000000,  0.114631620000000,  0.311468340000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 69    coordinates: [  0.169662840000000,  0.445514710000000,  0.422560690000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 70    coordinates: [  0.321275720000000,  0.468682470000000,  0.464445820000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 71    coordinates: [  0.437575390000000,  0.079834500000000,  0.321171120000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 72    coordinates: [  0.443375600000000,  0.291778210000000,  0.060864250000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 73    coordinates: [  0.443375600000000,  0.708221790000000,  0.560864250000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 74    coordinates: [  0.056624400000000,  0.791778210000000,  0.439135750000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 75    coordinates: [  0.250181470000000,  0.885368380000000,  0.811468340000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 76    coordinates: [  0.061299060000000,  0.957487340000000,  0.703402110000000 ]    mass: 35.453000    reduced_to: 52  - symbol: Cl # 77    coordinates: [  0.438700940000000,  0.457487340000000,  0.796597890000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 78    coordinates: [  0.056624400000000,  0.208221790000000,  0.939135750000000 ]    mass: 35.453000    reduced_to: 54  - symbol: Cl # 79    coordinates: [  0.169662840000000,  0.554485290000000,  0.922560690000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 80    coordinates: [  0.249818530000000,  0.385368380000000,  0.688531660000000 ]    mass: 35.453000    reduced_to: 56supercell:  lattice:  - [    25.508985020000001,     0.000000000000000,    -0.003202850000000 ] # a  - [     0.000000000000000,     7.968059680000000,     0.000000000000000 ] # b  - [    -2.105367990000000,     0.000000000000000,    12.580818790000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.555125710000000,  0.278860370000000,  0.944735930000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.836886560000000,  0.813263380000000,  0.194077130000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.846895460000000,  0.318298450000000,  0.353325580000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.555125710000000,  0.721139630000000,  0.444735930000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.653104540000000,  0.818298450000000,  0.146674420000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.846895460000000,  0.681701550000000,  0.853325580000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.944874290000000,  0.221139630000000,  0.055264070000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.944874290000000,  0.778860370000000,  0.555264070000000 ]    mass: 85.467800    reduced_to: 8  - 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