# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec23fb5e-760b-4c98-a7da-858b941197f3/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 K2ReH9 / P-62m (189) / materials id 29877](https://mdr.nims.go.jp/datasets/6a2e0c1f-725f-4ff8-b85f-75a0aab95508)

## 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: "P-62m"  number: 189  Hall_symbol: "P -6 -2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.331148450000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.665574230000000,     8.081011600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.388015100000000 ] # c  points:  - symbol: Re # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 186.207000  - symbol: Re # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 186.207000  - symbol: Re # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 186.207000  - symbol: K  # 4    coordinates: [  0.591836610000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.408163390000000,  0.408163390000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.591836610000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.263381010000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.736618990000000,  0.736618990000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.263381010000000,  0.500000000000000 ]    mass: 39.098300  - symbol: H  # 10    coordinates: [  0.180324320000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.819675680000000,  0.819675680000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.000000000000000,  0.180324320000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.870034060000000,  0.000000000000000,  0.220622100000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.129965940000000,  0.129965940000000,  0.779377900000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.000000000000000,  0.870034060000000,  0.779377900000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.000000000000000,  0.870034060000000,  0.220622100000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.129965940000000,  0.129965940000000,  0.220622100000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.870034060000000,  0.000000000000000,  0.779377900000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.137023190000000,  0.628126500000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.491103310000000,  0.862976810000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.371873500000000,  0.508896690000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.508896690000000,  0.371873500000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.862976810000000,  0.491103310000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.628126500000000,  0.137023190000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.223281930000000,  0.529051500000000,  0.729071100000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.305769590000000,  0.776718070000000,  0.270928900000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.470948500000000,  0.694230410000000,  0.270928900000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.470948500000000,  0.694230410000000,  0.729071100000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.305769590000000,  0.776718070000000,  0.729071100000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.694230410000000,  0.470948500000000,  0.270928900000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.776718070000000,  0.305769590000000,  0.270928900000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.529051500000000,  0.223281930000000,  0.270928900000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.223281930000000,  0.529051500000000,  0.270928900000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.529051500000000,  0.223281930000000,  0.729071100000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.694230410000000,  0.470948500000000,  0.729071100000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.776718070000000,  0.305769590000000,  0.729071100000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.107167944584570,     0.061873441752743,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.123746883372869,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.185597104210046 ] # c*unit_cell:  lattice:  - [     9.331148450000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.665574230000000,     8.081011600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.388015100000000 ] # c  points:  - symbol: Re # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 2  - symbol: Re # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.591836610000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.408163390000000,  0.408163390000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.591836610000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.263381010000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.736618990000000,  0.736618990000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.263381010000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.180324320000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.819675680000000,  0.819675680000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.000000000000000,  0.180324320000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.870034060000000,  0.000000000000000,  0.220622100000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.129965940000000,  0.129965940000000,  0.779377900000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.000000000000000,  0.870034060000000,  0.779377900000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.000000000000000,  0.870034060000000,  0.220622100000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.129965940000000,  0.129965940000000,  0.220622100000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.870034060000000,  0.000000000000000,  0.779377900000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.137023190000000,  0.628126500000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.491103310000000,  0.862976810000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.371873500000000,  0.508896690000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.508896690000000,  0.371873500000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.862976810000000,  0.491103310000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.628126500000000,  0.137023190000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.223281930000000,  0.529051500000000,  0.729071100000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.305769590000000,  0.776718070000000,  0.270928900000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.470948500000000,  0.694230410000000,  0.270928900000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.470948500000000,  0.694230410000000,  0.729071100000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.305769590000000,  0.776718070000000,  0.729071100000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.694230410000000,  0.470948500000000,  0.270928900000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.776718070000000,  0.305769590000000,  0.270928900000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.529051500000000,  0.223281930000000,  0.270928900000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.223281930000000,  0.529051500000000,  0.270928900000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.529051500000000,  0.223281930000000,  0.729071100000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.694230410000000,  0.470948500000000,  0.729071100000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.776718070000000,  0.305769590000000,  0.729071100000000 ]    mass: 1.007940    reduced_to: 36supercell:  lattice:  - [     9.331148450000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.665574230000000,     8.081011600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.776030199999999 ] # c  points:  - symbol: Re # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 1  - symbol: Re # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 186.207000    reduced_to: 3  - symbol: Re # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 186.207000    reduced_to: 3  - symbol: Re # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 186.207000    reduced_to: 5  - symbol: Re # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 186.207000    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.591836610000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.591836610000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.408163390000000,  0.408163390000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.408163390000000,  0.408163390000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.591836610000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.591836610000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 13    coordinates: [  0.263381010000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.263381010000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.736618990000000,  0.736618990000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.736618990000000,  0.736618990000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 17    coordinates: [  0.000000000000000,  0.263381010000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.000000000000000,  0.263381010000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.180324320000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.180324320000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.819675680000000,  0.819675680000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.819675680000000,  0.819675680000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.000000000000000,  0.180324320000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.000000000000000,  0.180324320000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.870034060000000,  0.000000000000000,  0.110311050000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.870034060000000,  0.000000000000000,  0.610311050000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.129965940000000,  0.129965940000000,  0.389688950000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.129965940000000,  0.129965940000000,  0.889688950000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.000000000000000,  0.870034060000000,  0.389688950000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.000000000000000,  0.870034060000000,  0.889688950000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.000000000000000,  0.870034060000000,  0.110311050000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.000000000000000,  0.870034060000000,  0.610311050000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.129965940000000,  0.129965940000000,  0.110311050000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.129965940000000,  0.129965940000000,  0.610311050000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.870034060000000,  0.000000000000000,  0.389688950000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.870034060000000,  0.000000000000000,  0.889688950000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.137023190000000,  0.628126500000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.137023190000000,  0.628126500000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.491103310000000,  0.862976810000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.491103310000000,  0.862976810000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 41    coordinates: [  0.371873500000000,  0.508896690000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.371873500000000,  0.508896690000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.508896690000000,  0.371873500000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.508896690000000,  0.371873500000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 45    coordinates: [  0.862976810000000,  0.491103310000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.862976810000000,  0.491103310000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 47    coordinates: [  0.628126500000000,  0.137023190000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.628126500000000,  0.137023190000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 49    coordinates: [  0.223281930000000,  0.529051500000000,  0.364535550000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.223281930000000,  0.529051500000000,  0.864535550000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 51    coordinates: [  0.305769590000000,  0.776718070000000,  0.135464450000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 52    coordinates: [  0.305769590000000,  0.776718070000000,  0.635464450000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 53    coordinates: [  0.470948500000000,  0.694230410000000,  0.135464450000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 54    coordinates: [  0.470948500000000,  0.694230410000000,  0.635464450000000 ]    mass: 1.007940    reduced_to: 53  - symbol: H  # 55    coordinates: [  0.470948500000000,  0.694230410000000,  0.364535550000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.470948500000000,  0.694230410000000,  0.864535550000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 57    coordinates: [  0.305769590000000,  0.776718070000000,  0.364535550000000 ]    mass: 1.007940    reduced_to: 57  - 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