# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a15f9a3-0558-4f79-abc6-6422b86c947c/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 ZrB2O5 / P2_1/c (14) / materials id 559571](https://mdr.nims.go.jp/datasets/035ea6ad-255b-47d2-a055-a0c6d6010c73)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.398761250000000,     0.000000000000000,     0.003282210000000 ] # a  - [     0.000000000000000,     6.930397720000000,     0.000000000000000 ] # b  - [    -0.141826160000000,     0.000000000000000,     8.987063879999999 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.998933600000000,  0.887624050000000,  0.329030930000000 ]    mass: 91.224000  - symbol: Zr # 2    coordinates: [  0.001066400000000,  0.387624050000000,  0.170969070000000 ]    mass: 91.224000  - symbol: Zr # 3    coordinates: [  0.001066400000000,  0.112375950000000,  0.670969070000000 ]    mass: 91.224000  - symbol: Zr # 4    coordinates: [  0.998933600000000,  0.612375950000000,  0.829030930000000 ]    mass: 91.224000  - symbol: B  # 5    coordinates: [  0.535775140000000,  0.587301960000000,  0.333438710000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.526845900000000,  0.270658380000000,  0.923269310000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.464224860000000,  0.412698040000000,  0.666561290000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.473154100000000,  0.729341620000000,  0.076730690000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.535775140000000,  0.912698040000000,  0.833438710000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.473154100000000,  0.770658380000000,  0.576730690000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.464224860000000,  0.087301960000000,  0.166561290000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.526845900000000,  0.229341620000000,  0.423269310000000 ]    mass: 10.811000  - symbol: O  # 13    coordinates: [  0.787456220000000,  0.409063940000000,  0.679559160000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.694559610000000,  0.654962810000000,  0.192221680000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.669618920000000,  0.104652200000000,  0.849756510000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.652355440000000,  0.721660860000000,  0.445765350000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.347644560000000,  0.278339140000000,  0.554234650000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.768268330000000,  0.403363020000000,  0.967773540000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.652355440000000,  0.778339140000000,  0.945765350000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.212543780000000,  0.909063940000000,  0.820440840000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.768268330000000,  0.096636980000000,  0.467773540000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.694559610000000,  0.845037190000000,  0.692221680000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.787456220000000,  0.090936060000000,  0.179559160000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.305440390000000,  0.154962810000000,  0.307778320000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.347644560000000,  0.221660860000000,  0.054234650000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.212543780000000,  0.590936060000000,  0.320440840000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.669618920000000,  0.395347800000000,  0.349756510000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.330381080000000,  0.895347800000000,  0.150243490000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.231731670000000,  0.903363020000000,  0.532226460000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.305440390000000,  0.345037190000000,  0.807778320000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.330381080000000,  0.604652200000000,  0.650243490000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.231731670000000,  0.596636980000000,  0.032226460000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.227334053370282,     0.000000000000000,     0.003587591704839 ] # a*  - [     0.000000000000000,     0.144291863238117,     0.000000000000000 ] # b*  - [    -0.000083025792770,     0.000000000000000,     0.111269735936341 ] # c*unit_cell:  lattice:  - [     4.398761250000000,     0.000000000000000,     0.003282210000000 ] # a  - [     0.000000000000000,     6.930397720000000,     0.000000000000000 ] # b  - [    -0.141826160000000,     0.000000000000000,     8.987063879999999 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.998933600000000,  0.887624050000000,  0.329030930000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.001066400000000,  0.387624050000000,  0.170969070000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Zr # 3    coordinates: [  0.001066400000000,  0.112375950000000,  0.670969070000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 4    coordinates: [  0.998933600000000,  0.612375950000000,  0.829030930000000 ]    mass: 91.224000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.535775140000000,  0.587301960000000,  0.333438710000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.526845900000000,  0.270658380000000,  0.923269310000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.464224860000000,  0.412698040000000,  0.666561290000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.473154100000000,  0.729341620000000,  0.076730690000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.535775140000000,  0.912698040000000,  0.833438710000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.473154100000000,  0.770658380000000,  0.576730690000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.464224860000000,  0.087301960000000,  0.166561290000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.526845900000000,  0.229341620000000,  0.423269310000000 ]    mass: 10.811000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.787456220000000,  0.409063940000000,  0.679559160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.694559610000000,  0.654962810000000,  0.192221680000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.669618920000000,  0.104652200000000,  0.849756510000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.652355440000000,  0.721660860000000,  0.445765350000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.347644560000000,  0.278339140000000,  0.554234650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.768268330000000,  0.403363020000000,  0.967773540000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.652355440000000,  0.778339140000000,  0.945765350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.212543780000000,  0.909063940000000,  0.820440840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.768268330000000,  0.096636980000000,  0.467773540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.694559610000000,  0.845037190000000,  0.692221680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.787456220000000,  0.090936060000000,  0.179559160000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.305440390000000,  0.154962810000000,  0.307778320000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.347644560000000,  0.221660860000000,  0.054234650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.212543780000000,  0.590936060000000,  0.320440840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.669618920000000,  0.395347800000000,  0.349756510000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.330381080000000,  0.895347800000000,  0.150243490000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.231731670000000,  0.903363020000000,  0.532226460000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.305440390000000,  0.345037190000000,  0.807778320000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.330381080000000,  0.604652200000000,  0.650243490000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.231731670000000,  0.596636980000000,  0.032226460000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     8.797522499999999,     0.000000000000000,     0.006564420000000 ] # a  - [     0.000000000000000,    13.860795440000000,     0.000000000000000 ] # b  - [    -0.141826160000000,     0.000000000000000,     8.987063879999999 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.499466800000000,  0.443812025000000,  0.329030930000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.999466800000000,  0.443812025000000,  0.329030930000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 3    coordinates: [  0.499466800000000,  0.943812025000000,  0.329030930000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 4    coordinates: [  0.999466800000000,  0.943812025000000,  0.329030930000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 5    coordinates: [  0.000533200000000,  0.193812025000000,  0.170969070000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.500533200000000,  0.193812025000000,  0.170969070000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 7    coordinates: [  0.000533200000000,  0.693812025000000,  0.170969070000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 8    coordinates: [  0.500533200000000,  0.693812025000000,  0.170969070000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 9    coordinates: [  0.000533200000000,  0.056187975000000,  0.670969070000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.500533200000000,  0.056187975000000,  0.670969070000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 11    coordinates: [  0.000533200000000,  0.556187975000000,  0.670969070000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 12    coordinates: [  0.500533200000000,  0.556187975000000,  0.670969070000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 13    coordinates: [  0.499466800000000,  0.306187975000000,  0.829030930000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.999466800000000,  0.306187975000000,  0.829030930000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 15    coordinates: [  0.499466800000000,  0.806187975000000,  0.829030930000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 16    coordinates: [  0.999466800000000,  0.806187975000000,  0.829030930000000 ]    mass: 91.224000    reduced_to: 13  - symbol: B  # 17    coordinates: [  0.267887570000000,  0.293650980000000,  0.333438710000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.767887570000000,  0.293650980000000,  0.333438710000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 19    coordinates: [  0.267887570000000,  0.793650980000000,  0.333438710000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 20    coordinates: [  0.767887570000000,  0.793650980000000,  0.333438710000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 21    coordinates: [  0.263422950000000,  0.135329190000000,  0.923269310000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.763422950000000,  0.135329190000000,  0.923269310000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 23    coordinates: [  0.263422950000000,  0.635329190000000,  0.923269310000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 24    coordinates: [  0.763422950000000,  0.635329190000000,  0.923269310000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 25    coordinates: [  0.232112430000000,  0.206349020000000,  0.666561290000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.732112430000000,  0.206349020000000,  0.666561290000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.232112430000000,  0.706349020000000,  0.666561290000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 28    coordinates: [  0.732112430000000,  0.706349020000000,  0.666561290000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 29    coordinates: [  0.236577050000000,  0.364670810000000,  0.076730690000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.736577050000000,  0.364670810000000,  0.076730690000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.236577050000000,  0.864670810000000,  0.076730690000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 32    coordinates: [  0.736577050000000,  0.864670810000000,  0.076730690000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 33    coordinates: [  0.267887570000000,  0.456349020000000,  0.833438710000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.767887570000000,  0.456349020000000,  0.833438710000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 35    coordinates: [  0.267887570000000,  0.956349020000000,  0.833438710000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 36    coordinates: [  0.767887570000000,  0.956349020000000,  0.833438710000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 37    coordinates: [  0.236577050000000,  0.385329190000000,  0.576730690000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 38    coordinates: [  0.736577050000000,  0.385329190000000,  0.576730690000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 39    coordinates: [  0.236577050000000,  0.885329190000000,  0.576730690000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 40    coordinates: [  0.736577050000000,  0.885329190000000,  0.576730690000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 41    coordinates: [  0.232112430000000,  0.043650980000000,  0.166561290000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 42    coordinates: [  0.732112430000000,  0.043650980000000,  0.166561290000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 43    coordinates: [  0.232112430000000,  0.543650980000000,  0.166561290000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 44    coordinates: [  0.732112430000000,  0.543650980000000,  0.166561290000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 45    coordinates: [  0.263422950000000,  0.114670810000000,  0.423269310000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 46    coordinates: [  0.763422950000000,  0.114670810000000,  0.423269310000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 47    coordinates: [  0.263422950000000,  0.614670810000000,  0.423269310000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 48    coordinates: [  0.763422950000000,  0.614670810000000,  0.423269310000000 ]    mass: 10.811000    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.393728110000000,  0.204531970000000,  0.679559160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.893728110000000,  0.204531970000000,  0.679559160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.393728110000000,  0.704531970000000,  0.679559160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.893728110000000,  0.704531970000000,  0.679559160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.347279805000000,  0.327481405000000,  0.192221680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.847279805000000,  0.327481405000000,  0.192221680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.347279805000000,  0.827481405000000,  0.192221680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.847279805000000,  0.827481405000000,  0.192221680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.334809460000000,  0.052326100000000,  0.849756510000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.834809460000000,  0.052326100000000,  0.849756510000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.334809460000000,  0.552326100000000,  0.849756510000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.834809460000000,  0.552326100000000,  0.849756510000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.326177720000000,  0.360830430000000,  0.445765350000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.826177720000000,  0.360830430000000,  0.445765350000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.326177720000000,  0.860830430000000,  0.445765350000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.826177720000000,  0.860830430000000,  0.445765350000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.173822280000000,  0.139169570000000,  0.554234650000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.673822280000000,  0.139169570000000,  0.554234650000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.173822280000000,  0.639169570000000,  0.554234650000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.673822280000000,  0.639169570000000,  0.554234650000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.384134165000000,  0.201681510000000,  0.967773540000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.884134165000000,  0.201681510000000,  0.967773540000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.384134165000000,  0.701681510000000,  0.967773540000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.884134165000000,  0.701681510000000,  0.967773540000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.326177720000000,  0.389169570000000,  0.945765350000000 ]    mass: 15.999400    reduced_to: 73  - 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