# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/582ea270-ea7d-4111-8e4d-c2d29c930702/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 SrGaSiH / P3m1 (156) / materials id 979137](https://mdr.nims.go.jp/datasets/71b34ce5-0917-46eb-bb6b-c3e0aa5c4bdf)

## 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: "P3m1"  number: 156  Hall_symbol: "P 3 -2\""supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     4.149574240000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.074787130000000,     3.593636700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.817923630000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.996026700000000 ]    mass: 87.620000  - symbol: Ga # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.545926030000000 ]    mass: 69.723000  - symbol: Si # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.445056550000000 ]    mass: 28.085500  - symbol: H  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.909890720000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.240988579107817,     0.139134821950668,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.278269642560140,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.207558292076954 ] # c*unit_cell:  lattice:  - [     4.149574240000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.074787130000000,     3.593636700000000,     0.000000000000000 ] # b  - [    -0.000000000000000,     0.000000000000000,     4.817923630000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.996026700000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.545926030000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.445056550000000 ]    mass: 28.085500    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.909890720000000 ]    mass: 1.007940    reduced_to: 4supercell:  lattice:  - [    12.448722719999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.224361389999999,    10.780910100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.453770890000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.332008900000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.332008900000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.332008900000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.332008900000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.332008900000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.332008900000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.332008900000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.332008900000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.332008900000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 10    coordinates: [  0.111111110000000,  0.222222223333333,  0.665342233333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 11    coordinates: [  0.444444443333333,  0.222222223333333,  0.665342233333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 12    coordinates: [  0.777777776666667,  0.222222223333333,  0.665342233333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 13    coordinates: [  0.111111110000000,  0.555555556666667,  0.665342233333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 14    coordinates: [  0.444444443333333,  0.555555556666667,  0.665342233333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 15    coordinates: [  0.777777776666667,  0.555555556666667,  0.665342233333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 16    coordinates: [  0.111111110000000,  0.888888890000000,  0.665342233333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 17    coordinates: [  0.444444443333333,  0.888888890000000,  0.665342233333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 18    coordinates: [  0.777777776666667,  0.888888890000000,  0.665342233333333 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.998675566666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.998675566666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.998675566666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.998675566666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.998675566666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.998675566666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.998675566666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.998675566666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.998675566666667 ]    mass: 87.620000    reduced_to: 1  - symbol: Ga # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.181975343333333 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.181975343333333 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.181975343333333 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.181975343333333 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.181975343333333 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.181975343333333 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.181975343333333 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.181975343333333 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.181975343333333 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 37    coordinates: [  0.222222223333333,  0.111111110000000,  0.515308676666667 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 38    coordinates: [  0.555555556666667,  0.111111110000000,  0.515308676666667 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 39    coordinates: [  0.888888890000000,  0.111111110000000,  0.515308676666667 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 40    coordinates: [  0.222222223333333,  0.444444443333333,  0.515308676666667 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 41    coordinates: [  0.555555556666667,  0.444444443333333,  0.515308676666667 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 42    coordinates: [  0.888888890000000,  0.444444443333333,  0.515308676666667 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 43    coordinates: [  0.222222223333333,  0.777777776666667,  0.515308676666667 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 44    coordinates: [  0.555555556666667,  0.777777776666667,  0.515308676666667 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 45    coordinates: [  0.888888890000000,  0.777777776666667,  0.515308676666667 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 46    coordinates: [  0.222222223333333,  0.111111110000000,  0.848642010000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 47    coordinates: [  0.555555556666667,  0.111111110000000,  0.848642010000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 48    coordinates: [  0.888888890000000,  0.111111110000000,  0.848642010000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 49    coordinates: [  0.222222223333333,  0.444444443333333,  0.848642010000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 50    coordinates: [  0.555555556666667,  0.444444443333333,  0.848642010000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 51    coordinates: [  0.888888890000000,  0.444444443333333,  0.848642010000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 52    coordinates: [  0.222222223333333,  0.777777776666667,  0.848642010000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 53    coordinates: [  0.555555556666667,  0.777777776666667,  0.848642010000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Ga # 54    coordinates: [  0.888888890000000,  0.777777776666667,  0.848642010000000 ]    mass: 69.723000    reduced_to: 28  - symbol: Si # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.148352183333333 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.148352183333333 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.148352183333333 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.148352183333333 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.148352183333333 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.148352183333333 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.148352183333333 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.148352183333333 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.148352183333333 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.481685516666667 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.481685516666667 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.481685516666667 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.481685516666667 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.481685516666667 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.481685516666667 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.481685516666667 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.481685516666667 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.481685516666667 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.815018850000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.815018850000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.815018850000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.815018850000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.815018850000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.815018850000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.815018850000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.815018850000000 ]    mass: 28.085500    reduced_to: 55  - symbol: Si # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.815018850000000 ]    mass: 28.085500    reduced_to: 55  - symbol: H  # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.303296906666667 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.303296906666667 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.303296906666667 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.303296906666667 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.303296906666667 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.303296906666667 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.303296906666667 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.303296906666667 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.303296906666667 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 91    coordinates: [  0.222222223333333,  0.111111110000000,  0.636630240000000 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 92    coordinates: [  0.555555556666667,  0.111111110000000,  0.636630240000000 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 93    coordinates: [  0.888888890000000,  0.111111110000000,  0.636630240000000 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 94    coordinates: [  0.222222223333333,  0.444444443333333,  0.636630240000000 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 95    coordinates: [  0.555555556666667,  0.444444443333333,  0.636630240000000 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 96    coordinates: [  0.888888890000000,  0.444444443333333,  0.636630240000000 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 97    coordinates: [  0.222222223333333,  0.777777776666667,  0.636630240000000 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 98    coordinates: [  0.555555556666667,  0.777777776666667,  0.636630240000000 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 99    coordinates: [  0.888888890000000,  0.777777776666667,  0.636630240000000 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.969963573333333 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.969963573333333 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.969963573333333 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.969963573333333 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.969963573333333 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.969963573333333 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.969963573333333 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.969963573333333 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.969963573333333 ]    mass: 1.007940    reduced_to: 82born_effective_charge:- # 1 (Sr)  - [  2.159106390000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.159106390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.238245970000000 ]- # 2 (Ga)  - [  1.676162080000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.676162080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.551613550000000 ]- # 3 (Si)  - [ -2.668479530000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.668479530000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.935634230000000 ]- # 4 (H)  - [ -1.166788950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.166788950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.854225280000000 ]dielectric_constant:  - [ 20.690648540000002,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 20.690648540000002,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 13.748869350000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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