# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e42cdd4d-97fe-4f2d-86bb-d2c0cf24fad9/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 Rb3ZnH5 / I4/mcm (140) / materials id 643651](https://mdr.nims.go.jp/datasets/5338fb9d-3395-4712-8bda-53b2fbe5406f)

## 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: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.855662220000000,     3.855662220000000,     5.741584870000000 ] # a  - [     3.855662220000000,    -3.855662220000000,     5.741584870000000 ] # b  - [     3.855662220000000,     3.855662220000000,    -5.741584870000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.678441850000000,  0.821558150000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.321558150000000,  0.178441850000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.821558150000000,  0.321558150000000,  0.143116300000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.178441850000000,  0.678441850000000,  0.856883700000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Zn # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Zn # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: H  # 9    coordinates: [  0.957033760000000,  0.212609640000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.712609640000000,  0.457033760000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.212609640000000,  0.712609640000000,  0.255575880000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.457033760000000,  0.957033760000000,  0.744424120000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.042966240000000,  0.787390360000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.287390360000000,  0.542966240000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.787390360000000,  0.287390360000000,  0.744424120000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.542966240000000,  0.042966240000000,  0.255575880000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.129679409520474,     0.087083969203785 ] # a*  - [     0.129679409520474,     0.000000000000000,     0.087083969203785 ] # b*  - [     0.129679409520474,     0.129679409520474,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.711324440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.711324440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.483169739999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.821558150000000,  0.678441850000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.678441850000000,  0.821558150000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.321558150000000,  0.821558150000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.678441850000000,  0.178441850000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.321558150000000,  0.178441850000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.178441850000000,  0.321558150000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 9    coordinates: [  0.821558150000000,  0.321558150000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 10    coordinates: [  0.178441850000000,  0.678441850000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Zn # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 14  - symbol: Zn # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 14  - symbol: H  # 17    coordinates: [  0.877787940000000,  0.622212060000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.122212060000000,  0.377787940000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.377787940000000,  0.877787940000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.622212060000000,  0.122212060000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.622212060000000,  0.877787940000000,  0.165178300000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.377787940000000,  0.122212060000000,  0.165178300000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.122212060000000,  0.622212060000000,  0.165178300000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.877787940000000,  0.377787940000000,  0.165178300000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.377787940000000,  0.122212060000000,  0.834821700000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 28    coordinates: [  0.622212060000000,  0.877787940000000,  0.834821700000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 29    coordinates: [  0.877787940000000,  0.377787940000000,  0.834821700000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 30    coordinates: [  0.122212060000000,  0.622212060000000,  0.834821700000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 31    coordinates: [  0.122212060000000,  0.377787940000000,  0.665178300000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 32    coordinates: [  0.877787940000000,  0.622212060000000,  0.665178300000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 33    coordinates: [  0.622212060000000,  0.122212060000000,  0.665178300000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 34    coordinates: [  0.377787940000000,  0.877787940000000,  0.665178300000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 26supercell:  lattice:  - [    15.422648880000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.422648880000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.483169739999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.410779075000000,  0.339220925000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.910779075000000,  0.339220925000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.410779075000000,  0.839220925000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.910779075000000,  0.839220925000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.339220925000000,  0.410779075000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.839220925000000,  0.410779075000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 7    coordinates: [  0.339220925000000,  0.910779075000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 8    coordinates: [  0.839220925000000,  0.910779075000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 9    coordinates: [  0.160779075000000,  0.410779075000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.660779075000000,  0.410779075000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.160779075000000,  0.910779075000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 12    coordinates: [  0.660779075000000,  0.910779075000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 13    coordinates: [  0.339220925000000,  0.089220925000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.839220925000000,  0.089220925000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 15    coordinates: [  0.339220925000000,  0.589220925000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 16    coordinates: [  0.839220925000000,  0.589220925000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 25    coordinates: [  0.160779075000000,  0.089220925000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 26    coordinates: [  0.660779075000000,  0.089220925000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 27    coordinates: [  0.160779075000000,  0.589220925000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 28    coordinates: [  0.660779075000000,  0.589220925000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 29    coordinates: [  0.089220925000000,  0.160779075000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 30    coordinates: [  0.589220925000000,  0.160779075000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 31    coordinates: [  0.089220925000000,  0.660779075000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 32    coordinates: [  0.589220925000000,  0.660779075000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 33    coordinates: [  0.410779075000000,  0.160779075000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 34    coordinates: [  0.910779075000000,  0.160779075000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 35    coordinates: [  0.410779075000000,  0.660779075000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 36    coordinates: [  0.910779075000000,  0.660779075000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 37    coordinates: [  0.089220925000000,  0.339220925000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 38    coordinates: [  0.589220925000000,  0.339220925000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 39    coordinates: [  0.089220925000000,  0.839220925000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 40    coordinates: [  0.589220925000000,  0.839220925000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Zn # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 58    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 61    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 62    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 63    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 64    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: H  # 65    coordinates: [  0.438893970000000,  0.311106030000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 66    coordinates: [  0.938893970000000,  0.311106030000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 67    coordinates: [  0.438893970000000,  0.811106030000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 68    coordinates: [  0.938893970000000,  0.811106030000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 69    coordinates: [  0.061106030000000,  0.188893970000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 70    coordinates: [  0.561106030000000,  0.188893970000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 71    coordinates: [  0.061106030000000,  0.688893970000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 72    coordinates: [  0.561106030000000,  0.688893970000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 73    coordinates: [  0.188893970000000,  0.438893970000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.688893970000000,  0.438893970000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 75    coordinates: [  0.188893970000000,  0.938893970000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 76    coordinates: [  0.688893970000000,  0.938893970000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 77    coordinates: [  0.311106030000000,  0.061106030000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 78    coordinates: [  0.811106030000000,  0.061106030000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 79    coordinates: [  0.311106030000000,  0.561106030000000,  0.334821700000000 ]    mass: 1.007940    reduced_to: 77  - 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