# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3777337c-a7b6-4a70-8167-5604bd0cdbdc/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 PHN2 / I2_12_12_1 (24) / materials id 35220](https://mdr.nims.go.jp/datasets/973c7b21-0390-4e2a-8bcb-eac50d96e2c0)

## 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: "I2_12_12_1"  number: 24  Hall_symbol: "I 2b 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:  - [    -2.358263480000000,     2.370371970000000,     3.493728595000000 ] # a  - [     2.358263480000000,    -2.370371970000000,     3.493728595000000 ] # b  - [     2.358263480000000,     2.370371970000000,    -3.493728595000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.250000000000000,  0.616807400000000,  0.366807400000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.750000000000000,  0.883192600000000,  0.133192600000000 ]    mass: 1.007940  - symbol: N  # 3    coordinates: [  0.599912140000000,  0.250000000000000,  0.849912140000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.250000000000000,  0.398719160000000,  0.148719160000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.900087860000000,  0.750000000000000,  0.650087860000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.750000000000000,  0.101280840000000,  0.351280840000000 ]    mass: 14.006700  - symbol: P  # 7    coordinates: [  0.865164220000000,  0.115164220000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.634835780000000,  0.384835780000000,  0.250000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.210937357650243,     0.143113578059718 ] # a*  - [     0.212020414275338,     0.000000000000000,     0.143113578059718 ] # b*  - [     0.212020414275338,     0.210937357650243,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.716526960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.740743940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.987457190000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.366807400000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.633192600000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.866807400000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.133192600000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: N  # 5    coordinates: [  0.750000000000000,  0.099912140000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.148719160000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.250000000000000,  0.400087860000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.851280840000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.250000000000000,  0.599912140000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 10    coordinates: [  0.648719160000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 11    coordinates: [  0.750000000000000,  0.900087860000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 12    coordinates: [  0.351280840000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 8  - symbol: P  # 13    coordinates: [  0.500000000000000,  0.250000000000000,  0.615164220000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.000000000000000,  0.250000000000000,  0.384835780000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.115164220000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.884835780000000 ]    mass: 30.973762    reduced_to: 14supercell:  lattice:  - [     9.433053920000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.481487880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.974914380000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.183403700000000,  0.000000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.683403700000000,  0.000000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.183403700000000,  0.500000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.683403700000000,  0.500000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.183403700000000,  0.000000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.683403700000000,  0.000000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.183403700000000,  0.500000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.683403700000000,  0.500000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.316596300000000,  0.250000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.816596300000000,  0.250000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.316596300000000,  0.750000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 12    coordinates: [  0.816596300000000,  0.750000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 13    coordinates: [  0.316596300000000,  0.250000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 14    coordinates: [  0.816596300000000,  0.250000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 15    coordinates: [  0.316596300000000,  0.750000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.816596300000000,  0.750000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 17    coordinates: [  0.433403700000000,  0.250000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.933403700000000,  0.250000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 19    coordinates: [  0.433403700000000,  0.750000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 20    coordinates: [  0.933403700000000,  0.750000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 21    coordinates: [  0.433403700000000,  0.250000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 22    coordinates: [  0.933403700000000,  0.250000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 23    coordinates: [  0.433403700000000,  0.750000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 24    coordinates: [  0.933403700000000,  0.750000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 25    coordinates: [  0.066596300000000,  0.000000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.566596300000000,  0.000000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 27    coordinates: [  0.066596300000000,  0.500000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 28    coordinates: [  0.566596300000000,  0.500000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 29    coordinates: [  0.066596300000000,  0.000000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 30    coordinates: [  0.566596300000000,  0.000000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 31    coordinates: [  0.066596300000000,  0.500000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 32    coordinates: [  0.566596300000000,  0.500000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: N  # 33    coordinates: [  0.375000000000000,  0.049956070000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.875000000000000,  0.049956070000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.375000000000000,  0.549956070000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 36    coordinates: [  0.875000000000000,  0.549956070000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 37    coordinates: [  0.375000000000000,  0.049956070000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 38    coordinates: [  0.875000000000000,  0.049956070000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 39    coordinates: [  0.375000000000000,  0.549956070000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 40    coordinates: [  0.875000000000000,  0.549956070000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 41    coordinates: [  0.074359580000000,  0.000000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.574359580000000,  0.000000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 43    coordinates: [  0.074359580000000,  0.500000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 44    coordinates: [  0.574359580000000,  0.500000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 45    coordinates: [  0.074359580000000,  0.000000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 46    coordinates: [  0.574359580000000,  0.000000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 47    coordinates: [  0.074359580000000,  0.500000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 48    coordinates: [  0.574359580000000,  0.500000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 49    coordinates: [  0.125000000000000,  0.200043930000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.625000000000000,  0.200043930000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.125000000000000,  0.700043930000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 52    coordinates: [  0.625000000000000,  0.700043930000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 53    coordinates: [  0.125000000000000,  0.200043930000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 54    coordinates: [  0.625000000000000,  0.200043930000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 55    coordinates: [  0.125000000000000,  0.700043930000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 56    coordinates: [  0.625000000000000,  0.700043930000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 57    coordinates: [  0.425640420000000,  0.250000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 58    coordinates: [  0.925640420000000,  0.250000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 59    coordinates: [  0.425640420000000,  0.750000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 60    coordinates: [  0.925640420000000,  0.750000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 61    coordinates: [  0.425640420000000,  0.250000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 62    coordinates: [  0.925640420000000,  0.250000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 63    coordinates: [  0.425640420000000,  0.750000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 64    coordinates: [  0.925640420000000,  0.750000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 65    coordinates: [  0.125000000000000,  0.299956070000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 66    coordinates: [  0.625000000000000,  0.299956070000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 67    coordinates: [  0.125000000000000,  0.799956070000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 68    coordinates: [  0.625000000000000,  0.799956070000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 69    coordinates: [  0.125000000000000,  0.299956070000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 70    coordinates: [  0.625000000000000,  0.299956070000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 71    coordinates: [  0.125000000000000,  0.799956070000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 72    coordinates: [  0.625000000000000,  0.799956070000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 73    coordinates: [  0.324359580000000,  0.250000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 74    coordinates: [  0.824359580000000,  0.250000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 75    coordinates: [  0.324359580000000,  0.750000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 76    coordinates: [  0.824359580000000,  0.750000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 77    coordinates: [  0.324359580000000,  0.250000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 78    coordinates: [  0.824359580000000,  0.250000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 79    coordinates: [  0.324359580000000,  0.750000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 80    coordinates: [  0.824359580000000,  0.750000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 81    coordinates: [  0.375000000000000,  0.450043930000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 82    coordinates: [  0.875000000000000,  0.450043930000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 83    coordinates: [  0.375000000000000,  0.950043930000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 84    coordinates: [  0.875000000000000,  0.950043930000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 85    coordinates: [  0.375000000000000,  0.450043930000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 86    coordinates: [  0.875000000000000,  0.450043930000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 87    coordinates: [  0.375000000000000,  0.950043930000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 88    coordinates: [  0.875000000000000,  0.950043930000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 89    coordinates: [  0.175640420000000,  0.000000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 90    coordinates: [  0.675640420000000,  0.000000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 91    coordinates: [  0.175640420000000,  0.500000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 92    coordinates: [  0.675640420000000,  0.500000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 93    coordinates: [  0.175640420000000,  0.000000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 94    coordinates: [  0.675640420000000,  0.000000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 95    coordinates: [  0.175640420000000,  0.500000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 96    coordinates: [  0.675640420000000,  0.500000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 57  - symbol: P  # 97    coordinates: [  0.250000000000000,  0.125000000000000,  0.307582110000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 98    coordinates: [  0.750000000000000,  0.125000000000000,  0.307582110000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 99    coordinates: [  0.250000000000000,  0.625000000000000,  0.307582110000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 100    coordinates: [  0.750000000000000,  0.625000000000000,  0.307582110000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 101    coordinates: [  0.250000000000000,  0.125000000000000,  0.807582110000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 102    coordinates: [  0.750000000000000,  0.125000000000000,  0.807582110000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 103    coordinates: [  0.250000000000000,  0.625000000000000,  0.807582110000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 104    coordinates: [  0.750000000000000,  0.625000000000000,  0.807582110000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 105    coordinates: [  0.000000000000000,  0.125000000000000,  0.192417890000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 106    coordinates: [  0.500000000000000,  0.125000000000000,  0.192417890000000 ]    mass: 30.973762    reduced_to: 105  - symbol: P  # 107    coordinates: [  0.000000000000000,  0.625000000000000,  0.192417890000000 ]    mass: 30.973762    reduced_to: 105  - 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