# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95b6d5d4-43d2-4748-9c24-f9f649b7ade1/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 SrH2 / Pnma (62) / materials id 23714](https://mdr.nims.go.jp/datasets/97808b94-52f3-47fa-9209-8ce6cffe4377)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.198576020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.794192760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.168865820000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.026433210000000,  0.250000000000000,  0.683172550000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.973566790000000,  0.750000000000000,  0.316827450000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.526433210000000,  0.250000000000000,  0.816827450000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.473566790000000,  0.750000000000000,  0.183172550000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.852930870000000,  0.750000000000000,  0.927884310000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.147069130000000,  0.250000000000000,  0.072115690000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.352930870000000,  0.750000000000000,  0.572115690000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.647069130000000,  0.250000000000000,  0.427884310000000 ]    mass: 1.007940  - symbol: Sr # 9    coordinates: [  0.259968400000000,  0.250000000000000,  0.389000610000000 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.740031600000000,  0.750000000000000,  0.610999390000000 ]    mass: 87.620000  - symbol: Sr # 11    coordinates: [  0.759968400000000,  0.250000000000000,  0.110999390000000 ]    mass: 87.620000  - symbol: Sr # 12    coordinates: [  0.240031600000000,  0.750000000000000,  0.889000610000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.161327375315468,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.263560673707047,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.139492079376093 ] # c*unit_cell:  lattice:  - [     6.198576020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.794192760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.168865820000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.026433210000000,  0.250000000000000,  0.683172550000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.973566790000000,  0.750000000000000,  0.316827450000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.526433210000000,  0.250000000000000,  0.816827450000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.473566790000000,  0.750000000000000,  0.183172550000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.852930870000000,  0.750000000000000,  0.927884310000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.147069130000000,  0.250000000000000,  0.072115690000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.352930870000000,  0.750000000000000,  0.572115690000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.647069130000000,  0.250000000000000,  0.427884310000000 ]    mass: 1.007940    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.259968400000000,  0.250000000000000,  0.389000610000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.740031600000000,  0.750000000000000,  0.610999390000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.759968400000000,  0.250000000000000,  0.110999390000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.240031600000000,  0.750000000000000,  0.889000610000000 ]    mass: 87.620000    reduced_to: 12supercell:  lattice:  - [    12.397152040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.382578280000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.337731639999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.013216605000000,  0.083333333333333,  0.341586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.513216605000000,  0.083333333333333,  0.341586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.013216605000000,  0.416666666666667,  0.341586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.513216605000000,  0.416666666666667,  0.341586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.013216605000000,  0.750000000000000,  0.341586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.513216605000000,  0.750000000000000,  0.341586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.013216605000000,  0.083333333333333,  0.841586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.513216605000000,  0.083333333333333,  0.841586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.013216605000000,  0.416666666666667,  0.841586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.513216605000000,  0.416666666666667,  0.841586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.013216605000000,  0.750000000000000,  0.841586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 12    coordinates: [  0.513216605000000,  0.750000000000000,  0.841586275000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 13    coordinates: [  0.486783395000000,  0.250000000000000,  0.158413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.986783395000000,  0.250000000000000,  0.158413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.486783395000000,  0.583333333333333,  0.158413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 16    coordinates: [  0.986783395000000,  0.583333333333333,  0.158413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 17    coordinates: [  0.486783395000000,  0.916666666666667,  0.158413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 18    coordinates: [  0.986783395000000,  0.916666666666667,  0.158413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 19    coordinates: [  0.486783395000000,  0.250000000000000,  0.658413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 20    coordinates: [  0.986783395000000,  0.250000000000000,  0.658413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 21    coordinates: [  0.486783395000000,  0.583333333333333,  0.658413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 22    coordinates: [  0.986783395000000,  0.583333333333333,  0.658413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 23    coordinates: [  0.486783395000000,  0.916666666666667,  0.658413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 24    coordinates: [  0.986783395000000,  0.916666666666667,  0.658413725000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 25    coordinates: [  0.263216605000000,  0.083333333333333,  0.408413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.763216605000000,  0.083333333333333,  0.408413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.263216605000000,  0.416666666666667,  0.408413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 28    coordinates: [  0.763216605000000,  0.416666666666667,  0.408413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 29    coordinates: [  0.263216605000000,  0.750000000000000,  0.408413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 30    coordinates: [  0.763216605000000,  0.750000000000000,  0.408413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 31    coordinates: [  0.263216605000000,  0.083333333333333,  0.908413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 32    coordinates: [  0.763216605000000,  0.083333333333333,  0.908413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 33    coordinates: [  0.263216605000000,  0.416666666666667,  0.908413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 34    coordinates: [  0.763216605000000,  0.416666666666667,  0.908413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 35    coordinates: [  0.263216605000000,  0.750000000000000,  0.908413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 36    coordinates: [  0.763216605000000,  0.750000000000000,  0.908413725000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 37    coordinates: [  0.236783395000000,  0.250000000000000,  0.091586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.736783395000000,  0.250000000000000,  0.091586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.236783395000000,  0.583333333333333,  0.091586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.736783395000000,  0.583333333333333,  0.091586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.236783395000000,  0.916666666666667,  0.091586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.736783395000000,  0.916666666666667,  0.091586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.236783395000000,  0.250000000000000,  0.591586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 44    coordinates: [  0.736783395000000,  0.250000000000000,  0.591586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 45    coordinates: [  0.236783395000000,  0.583333333333333,  0.591586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 46    coordinates: [  0.736783395000000,  0.583333333333333,  0.591586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 47    coordinates: [  0.236783395000000,  0.916666666666667,  0.591586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 48    coordinates: [  0.736783395000000,  0.916666666666667,  0.591586275000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 49    coordinates: [  0.426465435000000,  0.250000000000000,  0.463942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.926465435000000,  0.250000000000000,  0.463942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 51    coordinates: [  0.426465435000000,  0.583333333333333,  0.463942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 52    coordinates: [  0.926465435000000,  0.583333333333333,  0.463942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 53    coordinates: [  0.426465435000000,  0.916666666666667,  0.463942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 54    coordinates: [  0.926465435000000,  0.916666666666667,  0.463942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 55    coordinates: [  0.426465435000000,  0.250000000000000,  0.963942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 56    coordinates: [  0.926465435000000,  0.250000000000000,  0.963942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 57    coordinates: [  0.426465435000000,  0.583333333333333,  0.963942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 58    coordinates: [  0.926465435000000,  0.583333333333333,  0.963942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 59    coordinates: [  0.426465435000000,  0.916666666666667,  0.963942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 60    coordinates: [  0.926465435000000,  0.916666666666667,  0.963942155000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 61    coordinates: [  0.073534565000000,  0.083333333333333,  0.036057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 62    coordinates: [  0.573534565000000,  0.083333333333333,  0.036057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 63    coordinates: [  0.073534565000000,  0.416666666666667,  0.036057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 64    coordinates: [  0.573534565000000,  0.416666666666667,  0.036057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 65    coordinates: [  0.073534565000000,  0.750000000000000,  0.036057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 66    coordinates: [  0.573534565000000,  0.750000000000000,  0.036057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 67    coordinates: [  0.073534565000000,  0.083333333333333,  0.536057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 68    coordinates: [  0.573534565000000,  0.083333333333333,  0.536057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 69    coordinates: [  0.073534565000000,  0.416666666666667,  0.536057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 70    coordinates: [  0.573534565000000,  0.416666666666667,  0.536057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 71    coordinates: [  0.073534565000000,  0.750000000000000,  0.536057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 72    coordinates: [  0.573534565000000,  0.750000000000000,  0.536057845000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 73    coordinates: [  0.176465435000000,  0.250000000000000,  0.286057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.676465435000000,  0.250000000000000,  0.286057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 75    coordinates: [  0.176465435000000,  0.583333333333333,  0.286057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 76    coordinates: [  0.676465435000000,  0.583333333333333,  0.286057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 77    coordinates: [  0.176465435000000,  0.916666666666667,  0.286057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 78    coordinates: [  0.676465435000000,  0.916666666666667,  0.286057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 79    coordinates: [  0.176465435000000,  0.250000000000000,  0.786057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 80    coordinates: [  0.676465435000000,  0.250000000000000,  0.786057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 81    coordinates: [  0.176465435000000,  0.583333333333333,  0.786057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 82    coordinates: [  0.676465435000000,  0.583333333333333,  0.786057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 83    coordinates: [  0.176465435000000,  0.916666666666667,  0.786057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 84    coordinates: [  0.676465435000000,  0.916666666666667,  0.786057845000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 85    coordinates: [  0.323534565000000,  0.083333333333333,  0.213942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 86    coordinates: [  0.823534565000000,  0.083333333333333,  0.213942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 87    coordinates: [  0.323534565000000,  0.416666666666667,  0.213942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 88    coordinates: [  0.823534565000000,  0.416666666666667,  0.213942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 89    coordinates: [  0.323534565000000,  0.750000000000000,  0.213942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 90    coordinates: [  0.823534565000000,  0.750000000000000,  0.213942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 91    coordinates: [  0.323534565000000,  0.083333333333333,  0.713942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 92    coordinates: [  0.823534565000000,  0.083333333333333,  0.713942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 93    coordinates: [  0.323534565000000,  0.416666666666667,  0.713942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 94    coordinates: [  0.823534565000000,  0.416666666666667,  0.713942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 95    coordinates: [  0.323534565000000,  0.750000000000000,  0.713942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 96    coordinates: [  0.823534565000000,  0.750000000000000,  0.713942155000000 ]    mass: 1.007940    reduced_to: 85  - symbol: Sr # 97    coordinates: [  0.129984200000000,  0.083333333333333,  0.194500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 98    coordinates: [  0.629984200000000,  0.083333333333333,  0.194500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 99    coordinates: [  0.129984200000000,  0.416666666666667,  0.194500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 100    coordinates: [  0.629984200000000,  0.416666666666667,  0.194500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 101    coordinates: [  0.129984200000000,  0.750000000000000,  0.194500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 102    coordinates: [  0.629984200000000,  0.750000000000000,  0.194500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 103    coordinates: [  0.129984200000000,  0.083333333333333,  0.694500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 104    coordinates: [  0.629984200000000,  0.083333333333333,  0.694500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 105    coordinates: [  0.129984200000000,  0.416666666666667,  0.694500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 106    coordinates: [  0.629984200000000,  0.416666666666667,  0.694500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 107    coordinates: [  0.129984200000000,  0.750000000000000,  0.694500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 108    coordinates: [  0.629984200000000,  0.750000000000000,  0.694500305000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 109    coordinates: [  0.370015800000000,  0.250000000000000,  0.305499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 110    coordinates: [  0.870015800000000,  0.250000000000000,  0.305499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 111    coordinates: [  0.370015800000000,  0.583333333333333,  0.305499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 112    coordinates: [  0.870015800000000,  0.583333333333333,  0.305499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 113    coordinates: [  0.370015800000000,  0.916666666666667,  0.305499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 114    coordinates: [  0.870015800000000,  0.916666666666667,  0.305499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 115    coordinates: [  0.370015800000000,  0.250000000000000,  0.805499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 116    coordinates: [  0.870015800000000,  0.250000000000000,  0.805499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 117    coordinates: [  0.370015800000000,  0.583333333333333,  0.805499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 118    coordinates: [  0.870015800000000,  0.583333333333333,  0.805499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 119    coordinates: [  0.370015800000000,  0.916666666666667,  0.805499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 120    coordinates: [  0.870015800000000,  0.916666666666667,  0.805499695000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 121    coordinates: [  0.379984200000000,  0.083333333333333,  0.055499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 122    coordinates: [  0.879984200000000,  0.083333333333333,  0.055499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 123    coordinates: [  0.379984200000000,  0.416666666666667,  0.055499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 124    coordinates: [  0.879984200000000,  0.416666666666667,  0.055499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 125    coordinates: [  0.379984200000000,  0.750000000000000,  0.055499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 126    coordinates: [  0.879984200000000,  0.750000000000000,  0.055499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 127    coordinates: [  0.379984200000000,  0.083333333333333,  0.555499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 128    coordinates: [  0.879984200000000,  0.083333333333333,  0.555499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 129    coordinates: [  0.379984200000000,  0.416666666666667,  0.555499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 130    coordinates: [  0.879984200000000,  0.416666666666667,  0.555499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 131    coordinates: [  0.379984200000000,  0.750000000000000,  0.555499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 132    coordinates: [  0.879984200000000,  0.750000000000000,  0.555499695000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 133    coordinates: [  0.120015800000000,  0.250000000000000,  0.444500305000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 134    coordinates: [  0.620015800000000,  0.250000000000000,  0.444500305000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 135    coordinates: [  0.120015800000000,  0.583333333333333,  0.444500305000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 136    coordinates: [  0.620015800000000,  0.583333333333333,  0.444500305000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 137    coordinates: [  0.120015800000000,  0.916666666666667,  0.444500305000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 138    coordinates: [  0.620015800000000,  0.916666666666667,  0.444500305000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 139    coordinates: [  0.120015800000000,  0.250000000000000,  0.944500305000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 140    coordinates: [  0.620015800000000,  0.250000000000000,  0.944500305000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 141    coordinates: [  0.120015800000000,  0.583333333333333,  0.944500305000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 142    coordinates: [  0.620015800000000,  0.583333333333333,  0.944500305000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 143    coordinates: [  0.120015800000000,  0.916666666666667,  0.944500305000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 144    coordinates: [  0.620015800000000,  0.916666666666667,  0.944500305000000 ]    mass: 87.620000    reduced_to: 133born_effective_charge:- # 1 (H)  - [ -0.966299680000000,  0.000000000000000, -0.017806120000000 ]  - [  0.000000000000000, -1.024127870000000,  0.000000000000000 ]  - [ -0.053386200000000,  0.000000000000000, -1.001720000000000 ]- # 2 (H)  - [ -0.966299680000000,  0.000000000000000, -0.017806120000000 ]  - [  0.000000000000000, -1.024127870000000,  0.000000000000000 ]  - [ -0.053386200000000,  0.000000000000000, -1.001720000000000 ]- # 3 (H)  - [ -0.966299680000000,  0.000000000000000,  0.017806120000000 ]  - [  0.000000000000000, -1.024127870000000,  0.000000000000000 ]  - [  0.053386200000000,  0.000000000000000, -1.001720000000000 ]- # 4 (H)  - [ -0.966299680000000,  0.000000000000000,  0.017806120000000 ]  - [  0.000000000000000, -1.024127870000000,  0.000000000000000 ]  - [  0.053386200000000,  0.000000000000000, -1.001720000000000 ]- # 5 (H)  - [ -0.954942990000000,  0.000000000000000,  0.025604280000000 ]  - [  0.000000000000000, -0.875393970000000,  0.000000000000000 ]  - [  0.036602830000000,  0.000000000000000, -0.997136700000000 ]- # 6 (H)  - [ -0.954942990000000,  0.000000000000000,  0.025604280000000 ]  - [  0.000000000000000, -0.875393970000000,  0.000000000000000 ]  - [  0.036602830000000,  0.000000000000000, -0.997136700000000 ]- # 7 (H)  - [ -0.954942990000000,  0.000000000000000, -0.025604280000000 ]  - [  0.000000000000000, -0.875393970000000,  0.000000000000000 ]  - [ -0.036602830000000,  0.000000000000000, -0.997136700000000 ]- # 8 (H)  - [ -0.954942990000000,  0.000000000000000, -0.025604280000000 ]  - [  0.000000000000000, -0.875393970000000,  0.000000000000000 ]  - [ -0.036602830000000,  0.000000000000000, -0.997136700000000 ]- # 9 (Sr)  - [  1.921242660000000,  0.000000000000000, -0.002882740000000 ]  - [  0.000000000000000,  1.899521840000000,  0.000000000000000 ]  - [  0.112201690000000,  0.000000000000000,  1.998856710000000 ]- # 10 (Sr)  - [  1.921242660000001,  0.000000000000000, -0.002882740000000 ]  - [  0.000000000000000,  1.899521840000000,  0.000000000000000 ]  - [  0.112201690000000,  0.000000000000000,  1.998856710000000 ]- # 11 (Sr)  - [  1.921242660000001,  0.000000000000000,  0.002882740000000 ]  - [  0.000000000000000,  1.899521840000000,  0.000000000000000 ]  - [ -0.112201690000000,  0.000000000000000,  1.998856710000000 ]- # 12 (Sr)  - [  1.921242660000001,  0.000000000000000,  0.002882740000000 ]  - [  0.000000000000000,  1.899521840000000,  0.000000000000000 ]  - [ -0.112201690000000,  0.000000000000000,  1.998856710000000 ]dielectric_constant:  - [  4.336027920000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.244696920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.504605720000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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