# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/80467fe4-e6fe-406c-8ac0-fbd4df0dd82b/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 RbN3 / I4/mcm (140) / materials id 743](https://mdr.nims.go.jp/datasets/5b4a62c0-d37b-4bed-a254-6c0d857445ad)

## 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/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,   2 ]primitive_cell:  lattice:  - [    -3.145850670000000,     3.145850670000000,     3.754985900000000 ] # a  - [     3.145850670000000,    -3.145850670000000,     3.754985900000000 ] # b  - [     3.145850670000000,     3.145850670000000,    -3.754985900000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.366707560000000,  0.133292440000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.866707560000000,  0.366707560000000,  0.233415120000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.133292440000000,  0.633292440000000,  0.766584880000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.633292440000000,  0.866707560000000,  0.500000000000000 ]    mass: 14.006700  - symbol: Rb # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.158939521436343,     0.133156292277955 ] # a*  - [     0.158939521436343,     0.000000000000000,     0.133156292277955 ] # b*  - [     0.158939521436343,     0.158939521436343,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.291701340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.291701340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.509971800000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.133292440000000,  0.366707560000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.366707560000000,  0.866707560000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.133292440000000,  0.633292440000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.366707560000000,  0.133292440000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 9    coordinates: [  0.633292440000000,  0.866707560000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 10    coordinates: [  0.866707560000000,  0.366707560000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 11    coordinates: [  0.633292440000000,  0.133292440000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 12    coordinates: [  0.866707560000000,  0.633292440000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 6  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 14  - symbol: Rb # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 14supercell:  lattice:  - [    12.583402680000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.583402680000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.019943600000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 17    coordinates: [  0.066646220000000,  0.183353780000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.566646220000000,  0.183353780000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 19    coordinates: [  0.066646220000000,  0.683353780000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 20    coordinates: [  0.566646220000000,  0.683353780000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 21    coordinates: [  0.066646220000000,  0.183353780000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 22    coordinates: [  0.566646220000000,  0.183353780000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 23    coordinates: [  0.066646220000000,  0.683353780000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 24    coordinates: [  0.566646220000000,  0.683353780000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 25    coordinates: [  0.183353780000000,  0.433353780000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.683353780000000,  0.433353780000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.183353780000000,  0.933353780000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 28    coordinates: [  0.683353780000000,  0.933353780000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 29    coordinates: [  0.183353780000000,  0.433353780000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 30    coordinates: [  0.683353780000000,  0.433353780000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 31    coordinates: [  0.183353780000000,  0.933353780000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 32    coordinates: [  0.683353780000000,  0.933353780000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 33    coordinates: [  0.066646220000000,  0.316646220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.566646220000000,  0.316646220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.066646220000000,  0.816646220000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 33  - 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symbol: Rb # 124    coordinates: [  0.750000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 105  - symbol: Rb # 125    coordinates: [  0.250000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 105  - symbol: Rb # 126    coordinates: [  0.750000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 105  - symbol: Rb # 127    coordinates: [  0.250000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 105  - symbol: Rb # 128    coordinates: [  0.750000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 105born_effective_charge:- # 1 (N)  - [  1.805091600000000,  1.920812950000000, -0.000000000000000 ]  - [  1.920812950000000,  1.805091600000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.159575160000000 ]- # 2 (N)  - [  1.805091600000000, -1.920812950000000, -0.000000000000000 ]  - [ -1.920812950000000,  1.805091599999999,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.159575160000000 ]- # 3 (N)  - [ -1.533478680000000,  0.905278590000000,  0.000000000000000 ]  - [  0.905278590000000, -1.533478680000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -0.539229710000000 ]- # 4 (N)  - [ -1.533478680000000, -0.905278590000000,  0.000000000000000 ]  - [ -0.905278590000000, -1.533478680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.539229710000000 ]- # 5 (N)  - [ -1.533478680000000, -0.905278590000000,  0.000000000000000 ]  - [ -0.905278590000000, -1.533478680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.539229710000000 ]- # 6 (N)  - [ -1.533478680000000,  0.905278590000000,  0.000000000000000 ]  - [  0.905278590000000, -1.533478680000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -0.539229710000000 ]- # 7 (Rb)  - [  1.261865750000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.261865750000000, -0.000000000000000 ]  - 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