# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9f22daaa-af1b-4931-bd74-85f0828e8433/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 Sr2ZnN2 / I4/mmm (139) / materials id 9306](https://mdr.nims.go.jp/datasets/c41ab7f3-44e2-4dd6-b1d3-23c258efe4d7)

## 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:  - [    -1.913216695000000,     1.913216695000000,     6.356363365000000 ] # a  - [     1.913216695000000,    -1.913216695000000,     6.356363365000000 ] # b  - [     1.913216695000000,     1.913216695000000,    -6.356363365000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.856561650000000,  0.856561650000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.143438350000000,  0.143438350000000,  0.000000000000000 ]    mass: 14.006700  - symbol: Zn # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Sr # 4    coordinates: [  0.658417870000000,  0.658417870000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 5    coordinates: [  0.341582130000000,  0.341582130000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.261339973306056,     0.078661330589303 ] # a*  - [     0.261339973306056,     0.000000000000000,     0.078661330589303 ] # b*  - [     0.261339973306056,     0.261339973306056,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.826433390000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.826433390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.712726730000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.356561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.143438350000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.856561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.643438350000000 ]    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: Sr # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.158417870000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.341582130000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.658417870000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.841582130000000 ]    mass: 87.620000    reduced_to: 8supercell:  lattice:  - [    11.479300170000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.479300170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.712726730000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.356561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.356561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.356561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.356561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.356561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.356561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.356561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.356561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.356561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.143438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.143438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.143438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.143438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.143438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.143438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.143438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.143438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.143438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.856561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.856561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.856561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.856561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.856561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.856561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.856561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.856561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.856561650000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.643438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.643438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.643438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.643438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.643438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.643438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.643438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.643438350000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.643438350000000 ]    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: Sr # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.158417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.158417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.158417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.158417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.158417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.158417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.158417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.158417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.158417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.341582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.341582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.341582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.341582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.341582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.341582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.341582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.341582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.341582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.658417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.658417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.658417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.658417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.658417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.658417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.658417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.658417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.658417870000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 82    coordinates: [  0.166666666666667,  0.166666666666667,  0.841582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 83    coordinates: [  0.500000000000000,  0.166666666666667,  0.841582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 84    coordinates: [  0.833333333333333,  0.166666666666667,  0.841582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 85    coordinates: [  0.166666666666667,  0.500000000000000,  0.841582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.841582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 87    coordinates: [  0.833333333333333,  0.500000000000000,  0.841582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 88    coordinates: [  0.166666666666667,  0.833333333333333,  0.841582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 89    coordinates: [  0.500000000000000,  0.833333333333333,  0.841582130000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 90    coordinates: [  0.833333333333333,  0.833333333333333,  0.841582130000000 ]    mass: 87.620000    reduced_to: 64born_effective_charge:- # 1 (N)  - [ -2.354275430000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.354275430000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -4.073643790000000 ]- # 2 (N)  - [ -2.354275430000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.354275430000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -4.073643790000000 ]- # 3 (Zn)  - [ -0.245584360000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.245584360000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.372734740000000 ]- # 4 (Sr)  - [  2.477067610000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  2.477067610000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.887276420000000 ]- # 5 (Sr)  - [  2.477067610000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  2.477067610000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.887276420000000 ]dielectric_constant:  - [  5.798093590000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.798093590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.477357090000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0426788900000000,  0.0000000000000000,  0.0002321400000000 ]  - [   0.0073469300000000,  0.0000000000000000,  0.0003101200000000 ]  - [   0.0072978600000000,  0.0000000000000000, -0.0007938500000000 ]  - [  -0.0026012000000000, -0.0000027600000000, -0.0002374000000000 ]  - [   0.0025964500000000,  0.0020656500000000,  0.0003447400000000 ]  - [   0.0025885200000000, -0.0020548000000000, -0.0008156900000000 ]  - [  -0.0026012000000000,  0.0000027600000000, -0.0002374000000000 ]  - [   0.0025964500000000, -0.0020656500000000,  0.0003447400000000 ]  - [   0.0025885200000000,  0.0020548000000000, -0.0008156900000000 ]  - [  -0.0000895500000000,  0.0008079800000000,  0.0037900400000000 ]  - [  -0.0001049100000000, -0.0007964800000000, -0.0033173200000000 ]  - [   0.0009082800000000, -0.0000014000000000,  0.0002338900000000 ]  - [  -0.0000895500000000, -0.0008079800000000,  0.0037900400000000 ]  - [  -0.0001049100000000,  0.0007964800000000, -0.0033173200000000 ]  - [   0.0009082800000000,  0.0000014000000000,  0.0002338900000000 ]  - 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