# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a208fec4-2fb9-44a8-ae5d-da2017327e21/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 Rb2CaH4 / I4/mmm (139) / materials id 24517](https://mdr.nims.go.jp/datasets/5090794e-cde1-4330-8cc8-1ef95b7ef4ee)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.207228945000000,     2.207228945000000,     7.267386735000000 ] # a  - [     2.207228945000000,    -2.207228945000000,     7.267386735000000 ] # b  - [     2.207228945000000,     2.207228945000000,    -7.267386735000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.156740710000000,  0.156740710000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.843259290000000,  0.843259290000000,  0.000000000000000 ]    mass: 1.007940  - symbol: Ca # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Rb # 6    coordinates: [  0.351908240000000,  0.351908240000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.648091760000000,  0.648091760000000,  0.000000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.226528381268577,     0.068800521870122 ] # a*  - [     0.226528381268577,     0.000000000000000,     0.068800521870122 ] # b*  - [     0.226528381268577,     0.226528381268577,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.414457890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.414457890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.534773469999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.156740710000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.343259290000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.656740710000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.843259290000000 ]    mass: 1.007940    reduced_to: 4  - symbol: Ca # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.351908240000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.148091760000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.851908240000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.648091760000000 ]    mass: 85.467800    reduced_to: 12supercell:  lattice:  - [    13.243373670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.243373670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.534773469999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 16    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 18    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.156740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.156740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.156740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.156740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.156740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.156740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.156740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.156740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.156740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.343259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.343259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.343259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.343259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.343259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.343259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.343259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.343259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.343259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - 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symbol: H  # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.656740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.656740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.656740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.656740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.656740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.656740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.656740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.656740710000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.843259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.843259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.843259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.843259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.843259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.843259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.843259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.843259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.843259290000000 ]    mass: 1.007940    reduced_to: 28  - symbol: Ca # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 82    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 83    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 84    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 85    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 87    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 88    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 89    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 90    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Rb # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.351908240000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.351908240000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.351908240000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.351908240000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.351908240000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.351908240000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.351908240000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.351908240000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.351908240000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.148091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.148091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.148091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.148091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.148091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 105    coordinates: [  0.833333333333333,  0.500000000000000,  0.148091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 106    coordinates: [  0.166666666666667,  0.833333333333333,  0.148091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 107    coordinates: [  0.500000000000000,  0.833333333333333,  0.148091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 108    coordinates: [  0.833333333333333,  0.833333333333333,  0.148091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 109    coordinates: [  0.166666666666667,  0.166666666666667,  0.851908240000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 110    coordinates: [  0.500000000000000,  0.166666666666667,  0.851908240000000 ]    mass: 85.467800    reduced_to: 91  - symbol: Rb # 111    coordinates: [  0.833333333333333,  0.166666666666667,  0.851908240000000 ]    mass: 85.467800    reduced_to: 91  - 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symbol: Rb # 120    coordinates: [  0.666666666666667,  0.000000000000000,  0.648091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 121    coordinates: [  0.000000000000000,  0.333333333333333,  0.648091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 122    coordinates: [  0.333333333333333,  0.333333333333333,  0.648091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 123    coordinates: [  0.666666666666667,  0.333333333333333,  0.648091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 124    coordinates: [  0.000000000000000,  0.666666666666667,  0.648091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 125    coordinates: [  0.333333333333333,  0.666666666666667,  0.648091760000000 ]    mass: 85.467800    reduced_to: 100  - symbol: Rb # 126    coordinates: [  0.666666666666667,  0.666666666666667,  0.648091760000000 ]    mass: 85.467800    reduced_to: 100born_effective_charge:- # 1 (H)  - [ -0.862669460000000, -0.000000000000000,  0.000000000000000 ]  - 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