# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4823e688-68cd-4164-b74f-6655c6bdc39b/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 Ba2ZnN2 / I4/mmm (139) / materials id 9307](https://mdr.nims.go.jp/datasets/6802153e-a0d3-4aae-ad5b-20f21780d28f)

## 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/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.074065410000000,     2.074065410000000,     6.439572290000000 ] # a  - [     2.074065410000000,    -2.074065410000000,     6.439572290000000 ] # b  - [     2.074065410000000,     2.074065410000000,    -6.439572290000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.141491070000000,  0.141491070000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.858508930000000,  0.858508930000000,  0.000000000000000 ]    mass: 14.006700  - symbol: Zn # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Ba # 4    coordinates: [  0.345314640000000,  0.345314640000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.654685360000000,  0.654685360000000,  0.000000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.241072435608480,     0.077644908308033 ] # a*  - [     0.241072435608480,     0.000000000000000,     0.077644908308033 ] # b*  - [     0.241072435608480,     0.241072435608480,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.148130820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.148130820000000,    -0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.879144580000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.141491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.358508930000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.641491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.858508930000000 ]    mass: 14.006700    reduced_to: 2  - symbol: Zn # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.345314640000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.154685360000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.845314640000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.654685360000000 ]    mass: 137.327000    reduced_to: 8supercell:  lattice:  - [    12.444392460000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.444392460000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.879144580000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.141491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.141491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.141491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.141491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.141491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.141491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.141491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.141491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.141491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.358508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.358508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.358508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.358508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.358508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.358508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.358508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.358508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.358508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.641491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.641491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.641491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.641491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.641491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.641491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.641491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.641491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.641491070000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.858508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.858508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.858508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.858508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.858508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.858508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.858508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.858508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.858508930000000 ]    mass: 14.006700    reduced_to: 10  - symbol: Zn # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Ba # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.345314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.345314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.345314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.345314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.345314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.345314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.345314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.345314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.345314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.154685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.154685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.154685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.154685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.154685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.154685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.154685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.154685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.154685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.845314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.845314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.845314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.845314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.845314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.845314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.845314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.845314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.845314640000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.654685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.654685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.654685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.654685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.654685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.654685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.654685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.654685360000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.654685360000000 ]    mass: 137.327000    reduced_to: 64born_effective_charge:- # 1 (N)  - [ -2.635160970000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.635160970000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -5.083491980000000 ]- # 2 (N)  - [ -2.635160970000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.635160970000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -5.083491980000000 ]- # 3 (Zn)  - [ -0.329757930000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.329757930000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.548333740000000 ]- # 4 (Ba)  - [  2.800039940000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.800039940000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.809325110000000 ]- # 5 (Ba)  - [  2.800039940000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.800039940000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.809325110000000 ]dielectric_constant:  - [  6.622111580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.622111580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 11.998191410000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0273542400000000, -0.0000000000000000, -0.0011573600000000 ]  - [   0.0050682300000000, -0.0000000000000000, -0.0011382100000000 ]  - [   0.0050361100000000, -0.0000000000000000, -0.0002937000000000 ]  - [  -0.0025752500000000,  0.0000018700000000, -0.0007226300000000 ]  - [   0.0028608800000000,  0.0020769400000000, -0.0013323200000000 ]  - [   0.0028540000000000, -0.0020681300000000, -0.0001125600000000 ]  - [  -0.0025752500000000, -0.0000018700000000, -0.0007226300000000 ]  - [   0.0028608800000000, -0.0020769400000000, -0.0013323200000000 ]  - [   0.0028540000000000,  0.0020681300000000, -0.0001125600000000 ]  - [  -0.0002271300000000,  0.0001552400000000,  0.0040304400000000 ]  - [   0.0008283700000000,  0.0000008000000000,  0.0007216400000000 ]  - [  -0.0002116900000000, -0.0001707100000000, -0.0025809700000000 ]  - [  -0.0002009600000000, -0.0000000000000000,  0.0006539300000000 ]  - [   0.0004813400000000, -0.0000000000000000,  0.0007193400000000 ]  - [  -0.0002000300000000, -0.0000000000000000,  0.0007858100000000 ]  - [  -0.0002271300000000, -0.0001552400000000,  0.0040304400000000 ]  - [   0.0008283700000000, -0.0000008000000000,  0.0007216400000000 ]  - [  -0.0002116900000000,  0.0001707100000000, -0.0025809700000000 ]  - [  -0.0002297400000000,  0.0000157400000000,  0.0002835200000000 ]  - [   0.0004171900000000, -0.0000001300000000, -0.0007189200000000 ]  - [  -0.0002267800000000, -0.0000178000000000, -0.0017178200000000 ]  - [  -0.0001584700000000, -0.0000000000000000, -0.0006679600000000 ]  - [   0.0003347100000000, -0.0000000000000000, -0.0007199100000000 ]  - [  -0.0001583600000000, -0.0000000000000000, -0.0007704800000000 ]  - [  -0.0002297400000000, -0.0000157400000000,  0.0002835200000000 ]  - [   0.0004171900000000,  0.0000001300000000, -0.0007189200000000 ]  - [  -0.0002267800000000,  0.0000178000000000, -0.0017178200000000 ]  - [  -0.0068286500000000, -0.0000000000000000,  0.0007310700000000 ]  - [   0.0000062800000000, -0.0000000000000000, -0.0005336100000000 ]  - [   0.0000130900000000, -0.0000000000000000,  0.0019596500000000 ]  - 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