# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4770053a-a79c-4593-8be6-c2bf7147306d/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 HN / Pmna (53) / materials id 23922](https://mdr.nims.go.jp/datasets/2b56bbb2-00b6-4084-b11b-0cb806a8fafe)

## 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: "Pmna"  number: 53  Hall_symbol: "-P 2ac 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.867465780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.765024360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.418571640000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.662433840000000,  0.392531800000000,  0.205847860000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.837566160000000,  0.392531800000000,  0.294152140000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.837566160000000,  0.607468200000000,  0.705847860000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.662433840000000,  0.607468200000000,  0.794152140000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.337566160000000,  0.607468200000000,  0.794152140000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.162433840000000,  0.607468200000000,  0.705847860000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.162433840000000,  0.392531800000000,  0.294152140000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.337566160000000,  0.392531800000000,  0.205847860000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.708762800000000,  0.714731900000000,  0.342054370000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.791237200000000,  0.714731900000000,  0.157945630000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.791237200000000,  0.285268100000000,  0.842054370000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.708762800000000,  0.285268100000000,  0.657945630000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.291237200000000,  0.285268100000000,  0.657945630000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.208762800000000,  0.285268100000000,  0.842054370000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.208762800000000,  0.714731900000000,  0.157945630000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.291237200000000,  0.714731900000000,  0.342054370000000 ]    mass: 1.007940  - symbol: N  # 17    coordinates: [  0.750000000000000,  0.552774920000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.750000000000000,  0.447225080000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.250000000000000,  0.447225080000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.250000000000000,  0.552774920000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 21    coordinates: [  0.500000000000000,  0.863471740000000,  0.873432220000000 ]    mass: 14.006700  - symbol: N  # 22    coordinates: [  0.000000000000000,  0.863471740000000,  0.626567780000000 ]    mass: 14.006700  - symbol: N  # 23    coordinates: [  0.000000000000000,  0.136528260000000,  0.373432220000000 ]    mass: 14.006700  - symbol: N  # 24    coordinates: [  0.500000000000000,  0.136528260000000,  0.126567780000000 ]    mass: 14.006700  - symbol: N  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 27    coordinates: [  0.633424870000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 28    coordinates: [  0.866575130000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 29    coordinates: [  0.366575130000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 30    coordinates: [  0.133424870000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.112771791265937,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.265602531187873,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.118784996168305 ] # c*unit_cell:  lattice:  - [     8.867465780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.765024360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.418571640000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.662433840000000,  0.392531800000000,  0.205847860000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.837566160000000,  0.392531800000000,  0.294152140000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.837566160000000,  0.607468200000000,  0.705847860000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.662433840000000,  0.607468200000000,  0.794152140000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.337566160000000,  0.607468200000000,  0.794152140000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.162433840000000,  0.607468200000000,  0.705847860000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.162433840000000,  0.392531800000000,  0.294152140000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.337566160000000,  0.392531800000000,  0.205847860000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.708762800000000,  0.714731900000000,  0.342054370000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.791237200000000,  0.714731900000000,  0.157945630000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.791237200000000,  0.285268100000000,  0.842054370000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.708762800000000,  0.285268100000000,  0.657945630000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.291237200000000,  0.285268100000000,  0.657945630000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.208762800000000,  0.285268100000000,  0.842054370000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.208762800000000,  0.714731900000000,  0.157945630000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.291237200000000,  0.714731900000000,  0.342054370000000 ]    mass: 1.007940    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.750000000000000,  0.552774920000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.750000000000000,  0.447225080000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.250000000000000,  0.447225080000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.250000000000000,  0.552774920000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.500000000000000,  0.863471740000000,  0.873432220000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.000000000000000,  0.863471740000000,  0.626567780000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.000000000000000,  0.136528260000000,  0.373432220000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.500000000000000,  0.136528260000000,  0.126567780000000 ]    mass: 14.006700    reduced_to: 24  - symbol: N  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 27    coordinates: [  0.633424870000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.866575130000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.366575130000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.133424870000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 32supercell:  lattice:  - [     8.867465780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.295073080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.418571640000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.662433840000000,  0.130843933333333,  0.205847860000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.662433840000000,  0.464177266666667,  0.205847860000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.662433840000000,  0.797510600000000,  0.205847860000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.837566160000000,  0.130843933333333,  0.294152140000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.837566160000000,  0.464177266666667,  0.294152140000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 6    coordinates: [  0.837566160000000,  0.797510600000000,  0.294152140000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 7    coordinates: [  0.837566160000000,  0.202489400000000,  0.705847860000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.837566160000000,  0.535822733333333,  0.705847860000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.837566160000000,  0.869156066666667,  0.705847860000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 10    coordinates: [  0.662433840000000,  0.202489400000000,  0.794152140000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.662433840000000,  0.535822733333333,  0.794152140000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 12    coordinates: [  0.662433840000000,  0.869156066666667,  0.794152140000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 13    coordinates: [  0.337566160000000,  0.202489400000000,  0.794152140000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.337566160000000,  0.535822733333333,  0.794152140000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.337566160000000,  0.869156066666667,  0.794152140000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 16    coordinates: [  0.162433840000000,  0.202489400000000,  0.705847860000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.162433840000000,  0.535822733333333,  0.705847860000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 18    coordinates: [  0.162433840000000,  0.869156066666667,  0.705847860000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 19    coordinates: [  0.162433840000000,  0.130843933333333,  0.294152140000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.162433840000000,  0.464177266666667,  0.294152140000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.162433840000000,  0.797510600000000,  0.294152140000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 22    coordinates: [  0.337566160000000,  0.130843933333333,  0.205847860000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.337566160000000,  0.464177266666667,  0.205847860000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 24    coordinates: [  0.337566160000000,  0.797510600000000,  0.205847860000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 25    coordinates: [  0.708762800000000,  0.238243966666667,  0.342054370000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.708762800000000,  0.571577300000000,  0.342054370000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.708762800000000,  0.904910633333333,  0.342054370000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 28    coordinates: [  0.791237200000000,  0.238243966666667,  0.157945630000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.791237200000000,  0.571577300000000,  0.157945630000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 30    coordinates: [  0.791237200000000,  0.904910633333333,  0.157945630000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 31    coordinates: [  0.791237200000000,  0.095089366666667,  0.842054370000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.791237200000000,  0.428422700000000,  0.842054370000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.791237200000000,  0.761756033333333,  0.842054370000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 34    coordinates: [  0.708762800000000,  0.095089366666667,  0.657945630000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.708762800000000,  0.428422700000000,  0.657945630000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 36    coordinates: [  0.708762800000000,  0.761756033333333,  0.657945630000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 37    coordinates: [  0.291237200000000,  0.095089366666667,  0.657945630000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.291237200000000,  0.428422700000000,  0.657945630000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.291237200000000,  0.761756033333333,  0.657945630000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.208762800000000,  0.095089366666667,  0.842054370000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.208762800000000,  0.428422700000000,  0.842054370000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 42    coordinates: [  0.208762800000000,  0.761756033333333,  0.842054370000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 43    coordinates: [  0.208762800000000,  0.238243966666667,  0.157945630000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.208762800000000,  0.571577300000000,  0.157945630000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 45    coordinates: [  0.208762800000000,  0.904910633333333,  0.157945630000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 46    coordinates: [  0.291237200000000,  0.238243966666667,  0.342054370000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 47    coordinates: [  0.291237200000000,  0.571577300000000,  0.342054370000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 48    coordinates: [  0.291237200000000,  0.904910633333333,  0.342054370000000 ]    mass: 1.007940    reduced_to: 46  - symbol: N  # 49    coordinates: [  0.750000000000000,  0.184258306666667,  0.250000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.750000000000000,  0.517591640000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.750000000000000,  0.850924973333333,  0.250000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 52    coordinates: [  0.750000000000000,  0.149075026666667,  0.750000000000000 ]    mass: 14.006700    reduced_to: 52  - symbol: N  # 53    coordinates: [  0.750000000000000,  0.482408360000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 52  - symbol: N  # 54    coordinates: [  0.750000000000000,  0.815741693333333,  0.750000000000000 ]    mass: 14.006700    reduced_to: 52  - symbol: N  # 55    coordinates: [  0.250000000000000,  0.149075026666667,  0.750000000000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.250000000000000,  0.482408360000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 57    coordinates: [  0.250000000000000,  0.815741693333333,  0.750000000000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 58    coordinates: [  0.250000000000000,  0.184258306666667,  0.250000000000000 ]    mass: 14.006700    reduced_to: 58  - symbol: N  # 59    coordinates: [  0.250000000000000,  0.517591640000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 58  - symbol: N  # 60    coordinates: [  0.250000000000000,  0.850924973333333,  0.250000000000000 ]    mass: 14.006700    reduced_to: 58  - symbol: N  # 61    coordinates: [  0.500000000000000,  0.287823913333333,  0.873432220000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 62    coordinates: [  0.500000000000000,  0.621157246666667,  0.873432220000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 63    coordinates: [  0.500000000000000,  0.954490580000000,  0.873432220000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 64    coordinates: [  0.000000000000000,  0.287823913333333,  0.626567780000000 ]    mass: 14.006700    reduced_to: 64  - symbol: N  # 65    coordinates: [  0.000000000000000,  0.621157246666667,  0.626567780000000 ]    mass: 14.006700    reduced_to: 64  - 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