# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7e3f57d-18b1-47cc-9b21-a58359dc9bf2/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 Rb(BH)6 / Fm-3 (202) / materials id 24123](https://mdr.nims.go.jp/datasets/7d5bca27-2b40-444c-9275-f17097fae9ba)

## 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: "Fm-3"  number: 202  Hall_symbol: "-F 2 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.354890565000000,     5.354890565000000 ] # a  - [     5.354890565000000,     0.000000000000000,     5.354890565000000 ] # b  - [     5.354890565000000,     5.354890565000000,     0.000000000000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.128420640000000,  0.409831600000000,  0.590168400000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.409831600000000,  0.128420640000000,  0.871579360000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.409831600000000,  0.590168400000000,  0.128420640000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.590168400000000,  0.128420640000000,  0.409831600000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.590168400000000,  0.409831600000000,  0.871579360000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.871579360000000,  0.128420640000000,  0.590168400000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.128420640000000,  0.590168400000000,  0.871579360000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.409831600000000,  0.871579360000000,  0.590168400000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.128420640000000,  0.871579360000000,  0.409831600000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.590168400000000,  0.871579360000000,  0.128420640000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.871579360000000,  0.590168400000000,  0.409831600000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.871579360000000,  0.409831600000000,  0.128420640000000 ]    mass: 1.007940  - symbol: B  # 13    coordinates: [  0.448471650000000,  0.283388650000000,  0.716611350000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.283388650000000,  0.448471650000000,  0.551528350000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.448471650000000,  0.551528350000000,  0.283388650000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.551528350000000,  0.283388650000000,  0.448471650000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.551528350000000,  0.448471650000000,  0.716611350000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.716611350000000,  0.283388650000000,  0.551528350000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.283388650000000,  0.551528350000000,  0.716611350000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.448471650000000,  0.716611350000000,  0.551528350000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.283388650000000,  0.716611350000000,  0.448471650000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.551528350000000,  0.716611350000000,  0.283388650000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.716611350000000,  0.551528350000000,  0.448471650000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.716611350000000,  0.448471650000000,  0.283388650000000 ]    mass: 10.811000  - symbol: Rb # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [    -0.093372589772056,     0.093372589772056,     0.093372589772056 ] # a*  - [     0.093372589772056,    -0.093372589772056,     0.093372589772056 ] # b*  - [     0.093372589772056,     0.093372589772056,    -0.093372589772056 ] # c*unit_cell:  lattice:  - [    10.709781130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.709781130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.709781130000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.859294520000000,  0.769126120000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.640705480000000,  0.769126120000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.859294520000000,  0.769126120000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.269126120000000,  0.500000000000000,  0.359294520000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.640705480000000,  0.730873880000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.359294520000000,  0.730873880000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.730873880000000,  0.500000000000000,  0.359294520000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.730873880000000,  0.500000000000000,  0.640705480000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.140705480000000,  0.769126120000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.859294520000000,  0.230873880000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.000000000000000,  0.640705480000000,  0.230873880000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.269126120000000,  0.500000000000000,  0.640705480000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.500000000000000,  0.359294520000000,  0.269126120000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.140705480000000,  0.269126120000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.859294520000000,  0.269126120000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.269126120000000,  0.000000000000000,  0.859294520000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.640705480000000,  0.230873880000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.359294520000000,  0.230873880000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.730873880000000,  0.000000000000000,  0.859294520000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.730873880000000,  0.000000000000000,  0.140705480000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.140705480000000,  0.269126120000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.500000000000000,  0.359294520000000,  0.730873880000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.000000000000000,  0.140705480000000,  0.730873880000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.269126120000000,  0.000000000000000,  0.140705480000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.859294520000000,  0.269126120000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 26    coordinates: [  0.500000000000000,  0.640705480000000,  0.269126120000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 27    coordinates: [  0.359294520000000,  0.769126120000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 28    coordinates: [  0.769126120000000,  0.500000000000000,  0.859294520000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 29    coordinates: [  0.140705480000000,  0.730873880000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 30    coordinates: [  0.859294520000000,  0.730873880000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 31    coordinates: [  0.230873880000000,  0.500000000000000,  0.859294520000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 32    coordinates: [  0.230873880000000,  0.500000000000000,  0.140705480000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 33    coordinates: [  0.640705480000000,  0.769126120000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.000000000000000,  0.859294520000000,  0.730873880000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.500000000000000,  0.640705480000000,  0.730873880000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.769126120000000,  0.500000000000000,  0.140705480000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.359294520000000,  0.769126120000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.140705480000000,  0.769126120000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 39    coordinates: [  0.359294520000000,  0.269126120000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 40    coordinates: [  0.769126120000000,  0.000000000000000,  0.359294520000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 41    coordinates: [  0.140705480000000,  0.230873880000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 42    coordinates: [  0.859294520000000,  0.230873880000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 43    coordinates: [  0.230873880000000,  0.000000000000000,  0.359294520000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 44    coordinates: [  0.230873880000000,  0.000000000000000,  0.640705480000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 45    coordinates: [  0.640705480000000,  0.269126120000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 46    coordinates: [  0.000000000000000,  0.359294520000000,  0.230873880000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 47    coordinates: [  0.500000000000000,  0.140705480000000,  0.230873880000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 48    coordinates: [  0.769126120000000,  0.000000000000000,  0.640705480000000 ]    mass: 1.007940    reduced_to: 12  - symbol: B  # 49    coordinates: [  0.000000000000000,  0.582541500000000,  0.865930150000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 50    coordinates: [  0.500000000000000,  0.917458500000000,  0.865930150000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 51    coordinates: [  0.917458500000000,  0.865930150000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 52    coordinates: [  0.365930150000000,  0.500000000000000,  0.417458500000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 53    coordinates: [  0.582541500000000,  0.634069850000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 54    coordinates: [  0.417458500000000,  0.634069850000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 55    coordinates: [  0.634069850000000,  0.500000000000000,  0.417458500000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 56    coordinates: [  0.634069850000000,  0.500000000000000,  0.582541500000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 57    coordinates: [  0.082541500000000,  0.865930150000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 58    coordinates: [  0.500000000000000,  0.917458500000000,  0.134069850000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 59    coordinates: [  0.000000000000000,  0.582541500000000,  0.134069850000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 60    coordinates: [  0.365930150000000,  0.500000000000000,  0.582541500000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 61    coordinates: [  0.000000000000000,  0.082541500000000,  0.365930150000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 62    coordinates: [  0.500000000000000,  0.417458500000000,  0.365930150000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 63    coordinates: [  0.917458500000000,  0.365930150000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 64    coordinates: [  0.365930150000000,  0.000000000000000,  0.917458500000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 65    coordinates: [  0.582541500000000,  0.134069850000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 66    coordinates: [  0.417458500000000,  0.134069850000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 67    coordinates: [  0.634069850000000,  0.000000000000000,  0.917458500000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 68    coordinates: [  0.634069850000000,  0.000000000000000,  0.082541500000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 69    coordinates: [  0.082541500000000,  0.365930150000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 70    coordinates: [  0.500000000000000,  0.417458500000000,  0.634069850000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 71    coordinates: [  0.000000000000000,  0.082541500000000,  0.634069850000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 72    coordinates: [  0.365930150000000,  0.000000000000000,  0.082541500000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 73    coordinates: [  0.500000000000000,  0.582541500000000,  0.365930150000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 74    coordinates: [  0.000000000000000,  0.917458500000000,  0.365930150000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 75    coordinates: [  0.417458500000000,  0.865930150000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 76    coordinates: [  0.865930150000000,  0.500000000000000,  0.917458500000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 77    coordinates: [  0.082541500000000,  0.634069850000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 78    coordinates: [  0.917458500000000,  0.634069850000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 79    coordinates: [  0.134069850000000,  0.500000000000000,  0.917458500000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 80    coordinates: [  0.134069850000000,  0.500000000000000,  0.082541500000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 81    coordinates: [  0.582541500000000,  0.865930150000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 82    coordinates: [  0.000000000000000,  0.917458500000000,  0.634069850000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 83    coordinates: [  0.500000000000000,  0.582541500000000,  0.634069850000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 84    coordinates: [  0.865930150000000,  0.500000000000000,  0.082541500000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 85    coordinates: [  0.500000000000000,  0.082541500000000,  0.865930150000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 86    coordinates: [  0.000000000000000,  0.417458500000000,  0.865930150000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 87    coordinates: [  0.417458500000000,  0.365930150000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 88    coordinates: [  0.865930150000000,  0.000000000000000,  0.417458500000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 89    coordinates: [  0.082541500000000,  0.134069850000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 90    coordinates: [  0.917458500000000,  0.134069850000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 91    coordinates: [  0.134069850000000,  0.000000000000000,  0.417458500000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 92    coordinates: [  0.134069850000000,  0.000000000000000,  0.582541500000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 93    coordinates: [  0.582541500000000,  0.365930150000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 94    coordinates: [  0.000000000000000,  0.417458500000000,  0.134069850000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 95    coordinates: [  0.500000000000000,  0.082541500000000,  0.134069850000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 96    coordinates: [  0.865930150000000,  0.000000000000000,  0.582541500000000 ]    mass: 10.811000    reduced_to: 60  - symbol: Rb # 97    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 98    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 98  - symbol: Rb # 99    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 100    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 98  - symbol: Rb # 101    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 102    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 98  - symbol: Rb # 103    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 104    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 98supercell:  lattice:  - [    10.709781130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.709781130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.709781130000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.859294520000000,  0.769126120000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.640705480000000,  0.769126120000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.859294520000000,  0.769126120000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.269126120000000,  0.500000000000000,  0.359294520000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.640705480000000,  0.730873880000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.359294520000000,  0.730873880000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.730873880000000,  0.500000000000000,  0.359294520000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.730873880000000,  0.500000000000000,  0.640705480000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.140705480000000,  0.769126120000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.859294520000000,  0.230873880000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.000000000000000,  0.640705480000000,  0.230873880000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.269126120000000,  0.500000000000000,  0.640705480000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.500000000000000,  0.359294520000000,  0.269126120000000 ]    mass: 1.007940    reduced_to: 1  - 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