# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66fedf4e-1580-4cce-8b85-64df828a09b3/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 Rb2Na3InO4 / Pnnm (58) / materials id 504851](https://mdr.nims.go.jp/datasets/4057b3f9-19c4-4fd0-9434-90858bdcd4bd)

## 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: "Pnnm"  number: 58  Hall_symbol: "-P 2 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.636645220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.787229210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.456880820000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.776321780000000,  0.872432510000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.223678220000000,  0.127567490000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.276321780000000,  0.627567490000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.723678220000000,  0.372432510000000,  0.000000000000000 ]    mass: 114.818000  - symbol: Rb # 5    coordinates: [  0.231780020000000,  0.258042880000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.768219980000000,  0.741957120000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.731780020000000,  0.241957120000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.268219980000000,  0.758042880000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.745627330000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.754372670000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.254372670000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.245627330000000 ]    mass: 85.467800  - symbol: Na # 13    coordinates: [  0.481730210000000,  0.352846450000000,  0.752319550000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.518269790000000,  0.647153550000000,  0.752319550000000 ]    mass: 22.989769  - symbol: Na # 15    coordinates: [  0.981730210000000,  0.147153550000000,  0.747680450000000 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.018269790000000,  0.852846450000000,  0.747680450000000 ]    mass: 22.989769  - symbol: Na # 17    coordinates: [  0.518269790000000,  0.647153550000000,  0.247680450000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.481730210000000,  0.352846450000000,  0.247680450000000 ]    mass: 22.989769  - symbol: Na # 19    coordinates: [  0.018269790000000,  0.852846450000000,  0.252319550000000 ]    mass: 22.989769  - symbol: Na # 20    coordinates: [  0.981730210000000,  0.147153550000000,  0.252319550000000 ]    mass: 22.989769  - symbol: Na # 21    coordinates: [  0.235408360000000,  0.917978650000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 22    coordinates: [  0.764591640000000,  0.082021350000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 23    coordinates: [  0.735408360000000,  0.582021350000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 24    coordinates: [  0.264591640000000,  0.417978650000000,  0.500000000000000 ]    mass: 22.989769  - symbol: O  # 25    coordinates: [  0.581811220000000,  0.775476610000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.418188780000000,  0.224523390000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.081811220000000,  0.724523390000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.918188780000000,  0.275476610000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.306906330000000,  0.517753010000000,  0.765183300000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.693093670000000,  0.482246990000000,  0.765183300000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.806906330000000,  0.982246990000000,  0.734816700000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.193093670000000,  0.017753010000000,  0.734816700000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.693093670000000,  0.482246990000000,  0.234816700000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.306906330000000,  0.517753010000000,  0.234816700000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.193093670000000,  0.017753010000000,  0.265183300000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.806906330000000,  0.982246990000000,  0.265183300000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.436460190000000,  0.774958940000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.563539810000000,  0.225041060000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.936460190000000,  0.725041060000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.063539810000000,  0.274958940000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.103770552632216,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.102173963492983,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.134104329161050 ] # c*unit_cell:  lattice:  - [     9.636645220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.787229210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.456880820000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.776321780000000,  0.872432510000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.223678220000000,  0.127567490000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.276321780000000,  0.627567490000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.723678220000000,  0.372432510000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.231780020000000,  0.258042880000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.768219980000000,  0.741957120000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.731780020000000,  0.241957120000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.268219980000000,  0.758042880000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.745627330000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.754372670000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.254372670000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.245627330000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.481730210000000,  0.352846450000000,  0.752319550000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.518269790000000,  0.647153550000000,  0.752319550000000 ]    mass: 22.989769    reduced_to: 14  - symbol: Na # 15    coordinates: [  0.981730210000000,  0.147153550000000,  0.747680450000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.018269790000000,  0.852846450000000,  0.747680450000000 ]    mass: 22.989769    reduced_to: 16  - symbol: Na # 17    coordinates: [  0.518269790000000,  0.647153550000000,  0.247680450000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.481730210000000,  0.352846450000000,  0.247680450000000 ]    mass: 22.989769    reduced_to: 18  - symbol: Na # 19    coordinates: [  0.018269790000000,  0.852846450000000,  0.252319550000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 20    coordinates: [  0.981730210000000,  0.147153550000000,  0.252319550000000 ]    mass: 22.989769    reduced_to: 20  - symbol: Na # 21    coordinates: [  0.235408360000000,  0.917978650000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.764591640000000,  0.082021350000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 22  - symbol: Na # 23    coordinates: [  0.735408360000000,  0.582021350000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 24    coordinates: [  0.264591640000000,  0.417978650000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.581811220000000,  0.775476610000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.418188780000000,  0.224523390000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.081811220000000,  0.724523390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.918188780000000,  0.275476610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.306906330000000,  0.517753010000000,  0.765183300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.693093670000000,  0.482246990000000,  0.765183300000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.806906330000000,  0.982246990000000,  0.734816700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.193093670000000,  0.017753010000000,  0.734816700000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.693093670000000,  0.482246990000000,  0.234816700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.306906330000000,  0.517753010000000,  0.234816700000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.193093670000000,  0.017753010000000,  0.265183300000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.806906330000000,  0.982246990000000,  0.265183300000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.436460190000000,  0.774958940000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.563539810000000,  0.225041060000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.936460190000000,  0.725041060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.063539810000000,  0.274958940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [     9.636645220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.787229210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.913761640000001 ] # c  points:  - symbol: In # 1    coordinates: [  0.776321780000000,  0.872432510000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.776321780000000,  0.872432510000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.223678220000000,  0.127567490000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.223678220000000,  0.127567490000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 5    coordinates: [  0.276321780000000,  0.627567490000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.276321780000000,  0.627567490000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 7    coordinates: [  0.723678220000000,  0.372432510000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.723678220000000,  0.372432510000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.231780020000000,  0.258042880000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.231780020000000,  0.258042880000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.768219980000000,  0.741957120000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.768219980000000,  0.741957120000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 13    coordinates: [  0.731780020000000,  0.241957120000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.731780020000000,  0.241957120000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 15    coordinates: [  0.268219980000000,  0.758042880000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 16    coordinates: [  0.268219980000000,  0.758042880000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.372813665000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.872813665000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.377186335000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.877186335000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.127186335000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.627186335000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.122813665000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.622813665000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Na # 25    coordinates: [  0.481730210000000,  0.352846450000000,  0.376159775000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.481730210000000,  0.352846450000000,  0.876159775000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.518269790000000,  0.647153550000000,  0.376159775000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.518269790000000,  0.647153550000000,  0.876159775000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 29    coordinates: [  0.981730210000000,  0.147153550000000,  0.373840225000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.981730210000000,  0.147153550000000,  0.873840225000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 31    coordinates: [  0.018269790000000,  0.852846450000000,  0.373840225000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.018269790000000,  0.852846450000000,  0.873840225000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 33    coordinates: [  0.518269790000000,  0.647153550000000,  0.123840225000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.518269790000000,  0.647153550000000,  0.623840225000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 35    coordinates: [  0.481730210000000,  0.352846450000000,  0.123840225000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.481730210000000,  0.352846450000000,  0.623840225000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 37    coordinates: [  0.018269790000000,  0.852846450000000,  0.126159775000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.018269790000000,  0.852846450000000,  0.626159775000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 39    coordinates: [  0.981730210000000,  0.147153550000000,  0.126159775000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 40    coordinates: [  0.981730210000000,  0.147153550000000,  0.626159775000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 41    coordinates: [  0.235408360000000,  0.917978650000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.235408360000000,  0.917978650000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 43    coordinates: [  0.764591640000000,  0.082021350000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.764591640000000,  0.082021350000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 45    coordinates: [  0.735408360000000,  0.582021350000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.735408360000000,  0.582021350000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 47    coordinates: [  0.264591640000000,  0.417978650000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 48    coordinates: [  0.264591640000000,  0.417978650000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.581811220000000,  0.775476610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.581811220000000,  0.775476610000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - 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