# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8aeaba97-4125-4845-9294-0a06da79b64e/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 Sr2IN / R-3m (166) / materials id 569677](https://mdr.nims.go.jp/datasets/b303d240-09af-4677-b217-1eb8bb1ce8ae)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.982484913333335,     1.144588199999999,     7.689846823333325 ] # a  - [    -1.982484916666665,     1.144588199999999,     7.689846823333325 ] # b  - [     0.000000003333335,    -2.289176400000001,     7.689846823333325 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.776393500000000,  0.776393490000000,  0.776393500000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.223606510000000,  0.223606510000001,  0.223606510000000 ]    mass: 87.620000  - symbol: I  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: N  # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.252208728660112,     0.145612777667125,     0.043347200664895 ] # a*  - [    -0.252208728660112,     0.145612776932629,     0.043347200664895 ] # b*  - [     0.000000000000000,    -0.291225554599753,     0.043347200664895 ] # c*unit_cell:  lattice:  - [     3.964969830000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.982484920000000,     3.433764600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.069540470000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.109726830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.223606510000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.443060160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.556939840000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.776393490000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.890273170000000 ]    mass: 87.620000    reduced_to: 2  - symbol: I  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 126.904470    reduced_to: 7  - symbol: N  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 14.006700    reduced_to: 10supercell:  lattice:  - [    11.894909490000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.947454760000000,    10.301293800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.069540470000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.109726830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.109726830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.109726830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.109726830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.109726830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.109726830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.109726830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.109726830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.109726830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.223606510000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.223606510000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.223606510000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.223606510000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.223606510000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.223606510000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.223606510000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.223606510000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.223606510000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.443060160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.443060160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.443060160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.443060160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.443060160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.443060160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.443060160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.443060160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.443060160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.556939840000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.556939840000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.556939840000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.556939840000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.556939840000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.556939840000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.556939840000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.556939840000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.556939840000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.776393490000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.776393490000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.776393490000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.776393490000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.776393490000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.776393490000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.776393490000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.776393490000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.776393490000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.890273170000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.890273170000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.890273170000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.890273170000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.890273170000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.890273170000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.890273170000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.890273170000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.890273170000000 ]    mass: 87.620000    reduced_to: 10  - symbol: I  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 126.904470    reduced_to: 55  - symbol: N  # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 14.006700    reduced_to: 82born_effective_charge:- # 1 (Sr)  - [  2.358053350000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  2.358053350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.182453850000000 ]- # 2 (Sr)  - [  2.358053350000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  2.358053350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.182453850000000 ]- # 3 (I)  - [ -1.194067090000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.194067090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.817267880000000 ]- # 4 (N)  - [ -3.522039620000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -3.522039620000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -2.547639810000000 ]dielectric_constant:  - [  5.844125710000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.844125710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.722897980000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0499536200000000, -0.0001358100000000, -0.0002037600000000 ]  - [   0.0099003600000000,  0.0001618500000000,  0.0004309100000000 ]  - [   0.0097681500000000, -0.0001551900000000, -0.0003512300000000 ]  - [   0.0008264200000000, -0.0050384100000000,  0.0002877300000000 ]  - [   0.0008152500000000,  0.0050519600000000, -0.0002035200000000 ]  - [   0.0009893700000000,  0.0000046400000000,  0.0000384800000000 ]  - [   0.0008085600000000, -0.0053734700000000,  0.0006751700000000 ]  - [   0.0009891600000000, -0.0000034200000000,  0.0000337100000000 ]  - [   0.0008332700000000,  0.0053514700000000, -0.0005985400000000 ]  - [   0.0038406000000000,  0.0050346500000000, -0.0096868800000000 ]  - 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