# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16c041d9-3d97-4871-98fc-46e88550ba89/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 ZrBrN / Pmmn (59) / materials id 570157](https://mdr.nims.go.jp/datasets/10194494-9094-47b5-8264-34c3f9f90a33)

## 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: "Pmmn"  number: 59  Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [   4,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.588905580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.101657350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.960501199999999 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.097899460000000 ]    mass: 91.224000  - symbol: Zr # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.902100540000000 ]    mass: 91.224000  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.670226970000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.329773030000000 ]    mass: 79.904000  - symbol: N  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.031353460000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.968646540000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.278636475022561,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.243803885763398,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.111600900181789 ] # c*unit_cell:  lattice:  - [     3.588905580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.101657350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.960501199999999 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.097899460000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.902100540000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.670226970000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.329773030000000 ]    mass: 79.904000    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.031353460000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.968646540000000 ]    mass: 14.006700    reduced_to: 6supercell:  lattice:  - [    14.355622320000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.304972050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.921002399999999 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.250000000000000,  0.166666666666667,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 3    coordinates: [  0.500000000000000,  0.166666666666667,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 4    coordinates: [  0.750000000000000,  0.166666666666667,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 6    coordinates: [  0.250000000000000,  0.500000000000000,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 9    coordinates: [  0.000000000000000,  0.833333333333333,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 10    coordinates: [  0.250000000000000,  0.833333333333333,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 11    coordinates: [  0.500000000000000,  0.833333333333333,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 12    coordinates: [  0.750000000000000,  0.833333333333333,  0.048949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 13    coordinates: [  0.000000000000000,  0.166666666666667,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 14    coordinates: [  0.250000000000000,  0.166666666666667,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 15    coordinates: [  0.500000000000000,  0.166666666666667,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 16    coordinates: [  0.750000000000000,  0.166666666666667,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 18    coordinates: [  0.250000000000000,  0.500000000000000,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 21    coordinates: [  0.000000000000000,  0.833333333333333,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 22    coordinates: [  0.250000000000000,  0.833333333333333,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 23    coordinates: [  0.500000000000000,  0.833333333333333,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 24    coordinates: [  0.750000000000000,  0.833333333333333,  0.548949730000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 25    coordinates: [  0.125000000000000,  0.000000000000000,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 26    coordinates: [  0.375000000000000,  0.000000000000000,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 27    coordinates: [  0.625000000000000,  0.000000000000000,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 28    coordinates: [  0.875000000000000,  0.000000000000000,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 29    coordinates: [  0.125000000000000,  0.333333333333333,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 30    coordinates: [  0.375000000000000,  0.333333333333333,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 31    coordinates: [  0.625000000000000,  0.333333333333333,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 32    coordinates: [  0.875000000000000,  0.333333333333333,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 33    coordinates: [  0.125000000000000,  0.666666666666667,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 34    coordinates: [  0.375000000000000,  0.666666666666667,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 35    coordinates: [  0.625000000000000,  0.666666666666667,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 36    coordinates: [  0.875000000000000,  0.666666666666667,  0.451050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 37    coordinates: [  0.125000000000000,  0.000000000000000,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 38    coordinates: [  0.375000000000000,  0.000000000000000,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 39    coordinates: [  0.625000000000000,  0.000000000000000,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 40    coordinates: [  0.875000000000000,  0.000000000000000,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 41    coordinates: [  0.125000000000000,  0.333333333333333,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 42    coordinates: [  0.375000000000000,  0.333333333333333,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 43    coordinates: [  0.625000000000000,  0.333333333333333,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 44    coordinates: [  0.875000000000000,  0.333333333333333,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 45    coordinates: [  0.125000000000000,  0.666666666666667,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 46    coordinates: [  0.375000000000000,  0.666666666666667,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 47    coordinates: [  0.625000000000000,  0.666666666666667,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Zr # 48    coordinates: [  0.875000000000000,  0.666666666666667,  0.951050270000000 ]    mass: 91.224000    reduced_to: 25  - symbol: Br # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.000000000000000,  0.333333333333333,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.250000000000000,  0.333333333333333,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.500000000000000,  0.333333333333333,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.750000000000000,  0.333333333333333,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 57    coordinates: [  0.000000000000000,  0.666666666666667,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 58    coordinates: [  0.250000000000000,  0.666666666666667,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 59    coordinates: [  0.500000000000000,  0.666666666666667,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 60    coordinates: [  0.750000000000000,  0.666666666666667,  0.335113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 62    coordinates: [  0.250000000000000,  0.000000000000000,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 63    coordinates: [  0.500000000000000,  0.000000000000000,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 64    coordinates: [  0.750000000000000,  0.000000000000000,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 65    coordinates: [  0.000000000000000,  0.333333333333333,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 66    coordinates: [  0.250000000000000,  0.333333333333333,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 67    coordinates: [  0.500000000000000,  0.333333333333333,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 68    coordinates: [  0.750000000000000,  0.333333333333333,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 69    coordinates: [  0.000000000000000,  0.666666666666667,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 70    coordinates: [  0.250000000000000,  0.666666666666667,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 72    coordinates: [  0.750000000000000,  0.666666666666667,  0.835113485000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 73    coordinates: [  0.125000000000000,  0.166666666666667,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.375000000000000,  0.166666666666667,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.625000000000000,  0.166666666666667,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.875000000000000,  0.166666666666667,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.125000000000000,  0.500000000000000,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.375000000000000,  0.500000000000000,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.625000000000000,  0.500000000000000,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 80    coordinates: [  0.875000000000000,  0.500000000000000,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 81    coordinates: [  0.125000000000000,  0.833333333333333,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 82    coordinates: [  0.375000000000000,  0.833333333333333,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 83    coordinates: [  0.625000000000000,  0.833333333333333,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 84    coordinates: [  0.875000000000000,  0.833333333333333,  0.164886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 85    coordinates: [  0.125000000000000,  0.166666666666667,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 86    coordinates: [  0.375000000000000,  0.166666666666667,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 87    coordinates: [  0.625000000000000,  0.166666666666667,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 88    coordinates: [  0.875000000000000,  0.166666666666667,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 89    coordinates: [  0.125000000000000,  0.500000000000000,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 90    coordinates: [  0.375000000000000,  0.500000000000000,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 91    coordinates: [  0.625000000000000,  0.500000000000000,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 92    coordinates: [  0.875000000000000,  0.500000000000000,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 93    coordinates: [  0.125000000000000,  0.833333333333333,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 94    coordinates: [  0.375000000000000,  0.833333333333333,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 95    coordinates: [  0.625000000000000,  0.833333333333333,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 96    coordinates: [  0.875000000000000,  0.833333333333333,  0.664886515000000 ]    mass: 79.904000    reduced_to: 73  - symbol: N  # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.015676730000000 ]    mass: 14.006700    reduced_to: 97  - 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symbol: N  # 138    coordinates: [  0.375000000000000,  0.500000000000000,  0.984323270000000 ]    mass: 14.006700    reduced_to: 121  - symbol: N  # 139    coordinates: [  0.625000000000000,  0.500000000000000,  0.984323270000000 ]    mass: 14.006700    reduced_to: 121  - symbol: N  # 140    coordinates: [  0.875000000000000,  0.500000000000000,  0.984323270000000 ]    mass: 14.006700    reduced_to: 121  - symbol: N  # 141    coordinates: [  0.125000000000000,  0.833333333333333,  0.984323270000000 ]    mass: 14.006700    reduced_to: 121  - symbol: N  # 142    coordinates: [  0.375000000000000,  0.833333333333333,  0.984323270000000 ]    mass: 14.006700    reduced_to: 121  - symbol: N  # 143    coordinates: [  0.625000000000000,  0.833333333333333,  0.984323270000000 ]    mass: 14.006700    reduced_to: 121  - symbol: N  # 144    coordinates: [  0.875000000000000,  0.833333333333333,  0.984323270000000 ]    mass: 14.006700    reduced_to: 121born_effective_charge:- # 1 (Zr)  - [  6.653377670000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.749272420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.281932070000000 ]- # 2 (Zr)  - [  6.653377670000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.749272420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.281932070000000 ]- # 3 (Br)  - [ -1.837311750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.357872450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.933941740000000 ]- # 4 (Br)  - [ -1.837311750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.357872450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.933941740000000 ]- # 5 (N)  - [ -4.816065930000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -5.391399970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.347990340000000 ]- # 6 (N)  - [ -4.816065930000000,  0.000000000000000,  0.000000000000000 ]  - 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