# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21a9926a-1a4a-449b-b55b-a23e371aff3c/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 SrLiBi / Pnma (62) / materials id 30456](https://mdr.nims.go.jp/datasets/b8c01148-1a1a-4c80-afd5-bcd588e53979)

## 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:  - [     8.084342910000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.900386120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.535970440000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.721328420000000,  0.750000000000000,  0.093875590000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.278671580000000,  0.250000000000000,  0.906124410000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.221328420000000,  0.750000000000000,  0.406124410000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.778671580000000,  0.250000000000000,  0.593875590000000 ]    mass: 208.980400  - symbol: Li # 5    coordinates: [  0.339520340000000,  0.750000000000000,  0.076580710000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.660479660000000,  0.250000000000000,  0.923419290000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.839520340000000,  0.750000000000000,  0.423419290000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.160479660000000,  0.250000000000000,  0.576580710000000 ]    mass: 6.941000  - symbol: Sr # 9    coordinates: [  0.496175150000000,  0.750000000000000,  0.707456120000000 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.503824850000000,  0.250000000000000,  0.292543880000000 ]    mass: 87.620000  - symbol: Sr # 11    coordinates: [  0.996175150000000,  0.750000000000000,  0.792543880000000 ]    mass: 87.620000  - symbol: Sr # 12    coordinates: [  0.003824850000000,  0.250000000000000,  0.207456120000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.123695891073972,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.204065552287541,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.117151296039399 ] # c*unit_cell:  lattice:  - [     8.084342910000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.900386120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.535970440000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.721328420000000,  0.750000000000000,  0.093875590000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.278671580000000,  0.250000000000000,  0.906124410000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.221328420000000,  0.750000000000000,  0.406124410000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.778671580000000,  0.250000000000000,  0.593875590000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.339520340000000,  0.750000000000000,  0.076580710000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.660479660000000,  0.250000000000000,  0.923419290000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.839520340000000,  0.750000000000000,  0.423419290000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.160479660000000,  0.250000000000000,  0.576580710000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.496175150000000,  0.750000000000000,  0.707456120000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.503824850000000,  0.250000000000000,  0.292543880000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.996175150000000,  0.750000000000000,  0.792543880000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.003824850000000,  0.250000000000000,  0.207456120000000 ]    mass: 87.620000    reduced_to: 12supercell:  lattice:  - [    16.168685820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.701158360000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.071940880000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.360664210000000,  0.250000000000000,  0.046937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.860664210000000,  0.250000000000000,  0.046937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.360664210000000,  0.583333333333333,  0.046937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 4    coordinates: [  0.860664210000000,  0.583333333333333,  0.046937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 5    coordinates: [  0.360664210000000,  0.916666666666667,  0.046937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 6    coordinates: [  0.860664210000000,  0.916666666666667,  0.046937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 7    coordinates: [  0.360664210000000,  0.250000000000000,  0.546937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 8    coordinates: [  0.860664210000000,  0.250000000000000,  0.546937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 9    coordinates: [  0.360664210000000,  0.583333333333333,  0.546937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 10    coordinates: [  0.860664210000000,  0.583333333333333,  0.546937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 11    coordinates: [  0.360664210000000,  0.916666666666667,  0.546937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 12    coordinates: [  0.860664210000000,  0.916666666666667,  0.546937795000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 13    coordinates: [  0.139335790000000,  0.083333333333333,  0.453062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.639335790000000,  0.083333333333333,  0.453062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.139335790000000,  0.416666666666667,  0.453062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 16    coordinates: [  0.639335790000000,  0.416666666666667,  0.453062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 17    coordinates: [  0.139335790000000,  0.750000000000000,  0.453062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 18    coordinates: [  0.639335790000000,  0.750000000000000,  0.453062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 19    coordinates: [  0.139335790000000,  0.083333333333333,  0.953062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 20    coordinates: [  0.639335790000000,  0.083333333333333,  0.953062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 21    coordinates: [  0.139335790000000,  0.416666666666667,  0.953062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 22    coordinates: [  0.639335790000000,  0.416666666666667,  0.953062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 23    coordinates: [  0.139335790000000,  0.750000000000000,  0.953062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 24    coordinates: [  0.639335790000000,  0.750000000000000,  0.953062205000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 25    coordinates: [  0.110664210000000,  0.250000000000000,  0.203062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.610664210000000,  0.250000000000000,  0.203062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.110664210000000,  0.583333333333333,  0.203062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 28    coordinates: [  0.610664210000000,  0.583333333333333,  0.203062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 29    coordinates: [  0.110664210000000,  0.916666666666667,  0.203062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 30    coordinates: [  0.610664210000000,  0.916666666666667,  0.203062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 31    coordinates: [  0.110664210000000,  0.250000000000000,  0.703062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 32    coordinates: [  0.610664210000000,  0.250000000000000,  0.703062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 33    coordinates: [  0.110664210000000,  0.583333333333333,  0.703062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 34    coordinates: [  0.610664210000000,  0.583333333333333,  0.703062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 35    coordinates: [  0.110664210000000,  0.916666666666667,  0.703062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 36    coordinates: [  0.610664210000000,  0.916666666666667,  0.703062205000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 37    coordinates: [  0.389335790000000,  0.083333333333333,  0.296937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 38    coordinates: [  0.889335790000000,  0.083333333333333,  0.296937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 39    coordinates: [  0.389335790000000,  0.416666666666667,  0.296937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 40    coordinates: [  0.889335790000000,  0.416666666666667,  0.296937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 41    coordinates: [  0.389335790000000,  0.750000000000000,  0.296937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 42    coordinates: [  0.889335790000000,  0.750000000000000,  0.296937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 43    coordinates: [  0.389335790000000,  0.083333333333333,  0.796937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 44    coordinates: [  0.889335790000000,  0.083333333333333,  0.796937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 45    coordinates: [  0.389335790000000,  0.416666666666667,  0.796937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 46    coordinates: [  0.889335790000000,  0.416666666666667,  0.796937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 47    coordinates: [  0.389335790000000,  0.750000000000000,  0.796937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 48    coordinates: [  0.889335790000000,  0.750000000000000,  0.796937795000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Li # 49    coordinates: [  0.169760170000000,  0.250000000000000,  0.038290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 50    coordinates: [  0.669760170000000,  0.250000000000000,  0.038290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 51    coordinates: [  0.169760170000000,  0.583333333333333,  0.038290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 52    coordinates: [  0.669760170000000,  0.583333333333333,  0.038290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 53    coordinates: [  0.169760170000000,  0.916666666666667,  0.038290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 54    coordinates: [  0.669760170000000,  0.916666666666667,  0.038290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 55    coordinates: [  0.169760170000000,  0.250000000000000,  0.538290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 56    coordinates: [  0.669760170000000,  0.250000000000000,  0.538290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 57    coordinates: [  0.169760170000000,  0.583333333333333,  0.538290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 58    coordinates: [  0.669760170000000,  0.583333333333333,  0.538290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 59    coordinates: [  0.169760170000000,  0.916666666666667,  0.538290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 60    coordinates: [  0.669760170000000,  0.916666666666667,  0.538290355000000 ]    mass: 6.941000    reduced_to: 49  - symbol: Li # 61    coordinates: [  0.330239830000000,  0.083333333333333,  0.461709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 62    coordinates: [  0.830239830000000,  0.083333333333333,  0.461709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 63    coordinates: [  0.330239830000000,  0.416666666666667,  0.461709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 64    coordinates: [  0.830239830000000,  0.416666666666667,  0.461709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 65    coordinates: [  0.330239830000000,  0.750000000000000,  0.461709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 66    coordinates: [  0.830239830000000,  0.750000000000000,  0.461709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 67    coordinates: [  0.330239830000000,  0.083333333333333,  0.961709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 68    coordinates: [  0.830239830000000,  0.083333333333333,  0.961709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 69    coordinates: [  0.330239830000000,  0.416666666666667,  0.961709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 70    coordinates: [  0.830239830000000,  0.416666666666667,  0.961709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 71    coordinates: [  0.330239830000000,  0.750000000000000,  0.961709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 72    coordinates: [  0.830239830000000,  0.750000000000000,  0.961709645000000 ]    mass: 6.941000    reduced_to: 61  - symbol: Li # 73    coordinates: [  0.419760170000000,  0.250000000000000,  0.211709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 74    coordinates: [  0.919760170000000,  0.250000000000000,  0.211709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 75    coordinates: [  0.419760170000000,  0.583333333333333,  0.211709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 76    coordinates: [  0.919760170000000,  0.583333333333333,  0.211709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 77    coordinates: [  0.419760170000000,  0.916666666666667,  0.211709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 78    coordinates: [  0.919760170000000,  0.916666666666667,  0.211709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 79    coordinates: [  0.419760170000000,  0.250000000000000,  0.711709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 80    coordinates: [  0.919760170000000,  0.250000000000000,  0.711709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 81    coordinates: [  0.419760170000000,  0.583333333333333,  0.711709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 82    coordinates: [  0.919760170000000,  0.583333333333333,  0.711709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 83    coordinates: [  0.419760170000000,  0.916666666666667,  0.711709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 84    coordinates: [  0.919760170000000,  0.916666666666667,  0.711709645000000 ]    mass: 6.941000    reduced_to: 73  - symbol: Li # 85    coordinates: [  0.080239830000000,  0.083333333333333,  0.288290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Li # 86    coordinates: [  0.580239830000000,  0.083333333333333,  0.288290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Li # 87    coordinates: [  0.080239830000000,  0.416666666666667,  0.288290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Li # 88    coordinates: [  0.580239830000000,  0.416666666666667,  0.288290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Li # 89    coordinates: [  0.080239830000000,  0.750000000000000,  0.288290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Li # 90    coordinates: [  0.580239830000000,  0.750000000000000,  0.288290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Li # 91    coordinates: [  0.080239830000000,  0.083333333333333,  0.788290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Li # 92    coordinates: [  0.580239830000000,  0.083333333333333,  0.788290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Li # 93    coordinates: [  0.080239830000000,  0.416666666666667,  0.788290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Li # 94    coordinates: [  0.580239830000000,  0.416666666666667,  0.788290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Li # 95    coordinates: [  0.080239830000000,  0.750000000000000,  0.788290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Li # 96    coordinates: [  0.580239830000000,  0.750000000000000,  0.788290355000000 ]    mass: 6.941000    reduced_to: 85  - symbol: Sr # 97    coordinates: [  0.248087575000000,  0.250000000000000,  0.353728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 98    coordinates: [  0.748087575000000,  0.250000000000000,  0.353728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 99    coordinates: [  0.248087575000000,  0.583333333333333,  0.353728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 100    coordinates: [  0.748087575000000,  0.583333333333333,  0.353728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 101    coordinates: [  0.248087575000000,  0.916666666666667,  0.353728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 102    coordinates: [  0.748087575000000,  0.916666666666667,  0.353728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 103    coordinates: [  0.248087575000000,  0.250000000000000,  0.853728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 104    coordinates: [  0.748087575000000,  0.250000000000000,  0.853728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 105    coordinates: [  0.248087575000000,  0.583333333333333,  0.853728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 106    coordinates: [  0.748087575000000,  0.583333333333333,  0.853728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 107    coordinates: [  0.248087575000000,  0.916666666666667,  0.853728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 108    coordinates: [  0.748087575000000,  0.916666666666667,  0.853728060000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 109    coordinates: [  0.251912425000000,  0.083333333333333,  0.146271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 110    coordinates: [  0.751912425000000,  0.083333333333333,  0.146271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 111    coordinates: [  0.251912425000000,  0.416666666666667,  0.146271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 112    coordinates: [  0.751912425000000,  0.416666666666667,  0.146271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 113    coordinates: [  0.251912425000000,  0.750000000000000,  0.146271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 114    coordinates: [  0.751912425000000,  0.750000000000000,  0.146271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 115    coordinates: [  0.251912425000000,  0.083333333333333,  0.646271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 116    coordinates: [  0.751912425000000,  0.083333333333333,  0.646271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 117    coordinates: [  0.251912425000000,  0.416666666666667,  0.646271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 118    coordinates: [  0.751912425000000,  0.416666666666667,  0.646271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 119    coordinates: [  0.251912425000000,  0.750000000000000,  0.646271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 120    coordinates: [  0.751912425000000,  0.750000000000000,  0.646271940000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 121    coordinates: [  0.498087575000000,  0.250000000000000,  0.396271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 122    coordinates: [  0.998087575000000,  0.250000000000000,  0.396271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 123    coordinates: [  0.498087575000000,  0.583333333333333,  0.396271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 124    coordinates: [  0.998087575000000,  0.583333333333333,  0.396271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 125    coordinates: [  0.498087575000000,  0.916666666666667,  0.396271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 126    coordinates: [  0.998087575000000,  0.916666666666667,  0.396271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 127    coordinates: [  0.498087575000000,  0.250000000000000,  0.896271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 128    coordinates: [  0.998087575000000,  0.250000000000000,  0.896271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 129    coordinates: [  0.498087575000000,  0.583333333333333,  0.896271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 130    coordinates: [  0.998087575000000,  0.583333333333333,  0.896271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 131    coordinates: [  0.498087575000000,  0.916666666666667,  0.896271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 132    coordinates: [  0.998087575000000,  0.916666666666667,  0.896271940000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 133    coordinates: [  0.001912425000000,  0.083333333333333,  0.103728060000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 134    coordinates: [  0.501912425000000,  0.083333333333333,  0.103728060000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 135    coordinates: [  0.001912425000000,  0.416666666666667,  0.103728060000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 136    coordinates: [  0.501912425000000,  0.416666666666667,  0.103728060000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 137    coordinates: [  0.001912425000000,  0.750000000000000,  0.103728060000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 138    coordinates: [  0.501912425000000,  0.750000000000000,  0.103728060000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 139    coordinates: [  0.001912425000000,  0.083333333333333,  0.603728060000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 140    coordinates: [  0.501912425000000,  0.083333333333333,  0.603728060000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 141    coordinates: [  0.001912425000000,  0.416666666666667,  0.603728060000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 142    coordinates: [  0.501912425000000,  0.416666666666667,  0.603728060000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 143    coordinates: [  0.001912425000000,  0.750000000000000,  0.603728060000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 144    coordinates: [  0.501912425000000,  0.750000000000000,  0.603728060000000 ]    mass: 87.620000    reduced_to: 133born_effective_charge:- # 1 (Bi)  - [ -3.550055530000000,  0.000000000000000,  0.176532940000000 ]  - [  0.000000000000000, -3.602077720000000,  0.000000000000000 ]  - [ -0.154800390000000,  0.000000000000000, -3.171176360000000 ]- # 2 (Bi)  - [ -3.550055530000000,  0.000000000000000,  0.176532940000000 ]  - [  0.000000000000000, -3.602077720000000,  0.000000000000000 ]  - [ -0.154800390000000,  0.000000000000000, -3.171176360000000 ]- # 3 (Bi)  - [ -3.550055530000000,  0.000000000000000, -0.176532940000000 ]  - [  0.000000000000000, -3.602077720000000,  0.000000000000000 ]  - [  0.154800390000000,  0.000000000000000, -3.171176360000000 ]- # 4 (Bi)  - [ -3.550055530000000,  0.000000000000000, -0.176532940000000 ]  - [  0.000000000000000, -3.602077720000000,  0.000000000000000 ]  - [  0.154800390000000,  0.000000000000000, -3.171176360000000 ]- # 5 (Li)  - [  0.985422700000000,  0.000000000000000, -0.120847110000000 ]  - [  0.000000000000000,  0.941769710000000,  0.000000000000000 ]  - [ -0.092180510000000,  0.000000000000000,  0.870092180000000 ]- # 6 (Li)  - [  0.985422700000000,  0.000000000000000, -0.120847110000000 ]  - [  0.000000000000000,  0.941769710000000,  0.000000000000000 ]  - [ -0.092180510000000,  0.000000000000000,  0.870092180000000 ]- # 7 (Li)  - [  0.985422700000000,  0.000000000000000,  0.120847110000000 ]  - [  0.000000000000000,  0.941769710000000,  0.000000000000000 ]  - [  0.092180510000000,  0.000000000000000,  0.870092180000000 ]- # 8 (Li)  - [  0.985422700000000,  0.000000000000000,  0.120847110000000 ]  - [  0.000000000000000,  0.941769710000000,  0.000000000000000 ]  - [  0.092180510000000,  0.000000000000000,  0.870092180000000 ]- # 9 (Sr)  - [  2.564632830000000,  0.000000000000000, -0.107640610000000 ]  - [  0.000000000000000,  2.660308010000000,  0.000000000000000 ]  - [ -0.099195360000000,  0.000000000000000,  2.301084180000000 ]- # 10 (Sr)  - [  2.564632830000000,  0.000000000000000, -0.107640610000000 ]  - [  0.000000000000000,  2.660308010000000,  0.000000000000000 ]  - [ -0.099195360000000,  0.000000000000000,  2.301084180000000 ]- # 11 (Sr)  - [  2.564632830000000,  0.000000000000000,  0.107640610000000 ]  - [  0.000000000000000,  2.660308010000000,  0.000000000000000 ]  - [  0.099195360000000,  0.000000000000000,  2.301084180000000 ]- # 12 (Sr)  - [  2.564632830000000,  0.000000000000000,  0.107640610000000 ]  - [  0.000000000000000,  2.660308010000000,  0.000000000000000 ]  - [  0.099195360000000,  0.000000000000000,  2.301084180000000 ]dielectric_constant:  - [ 27.617021710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 21.362556410000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 21.385395809999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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