# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8dd6e81-6045-44ea-a57d-5dba740312b2/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 SrCaSi / Pnma (62) / materials id 7084](https://mdr.nims.go.jp/datasets/fd5eb63d-523e-45fc-ac73-c8aece6555cc)

## 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:  - [     7.972616760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.895927949999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.002058290000001 ] # c  points:  - symbol: Si # 1    coordinates: [  0.768231610000000,  0.250000000000000,  0.894935840000000 ]    mass: 28.085500  - symbol: Si # 2    coordinates: [  0.268231610000000,  0.250000000000000,  0.605064160000000 ]    mass: 28.085500  - symbol: Si # 3    coordinates: [  0.231768390000000,  0.750000000000000,  0.105064160000000 ]    mass: 28.085500  - symbol: Si # 4    coordinates: [  0.731768390000000,  0.750000000000000,  0.394935840000000 ]    mass: 28.085500  - symbol: Ca # 5    coordinates: [  0.350890140000000,  0.750000000000000,  0.425673450000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.149109860000000,  0.250000000000000,  0.925673450000000 ]    mass: 40.078000  - symbol: Ca # 7    coordinates: [  0.850890140000000,  0.750000000000000,  0.074326550000000 ]    mass: 40.078000  - symbol: Ca # 8    coordinates: [  0.649109860000000,  0.250000000000000,  0.574326550000000 ]    mass: 40.078000  - symbol: Sr # 9    coordinates: [  0.521417790000000,  0.250000000000000,  0.180536930000000 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.021417790000000,  0.250000000000000,  0.319463070000000 ]    mass: 87.620000  - symbol: Sr # 11    coordinates: [  0.978582210000000,  0.750000000000000,  0.680536930000000 ]    mass: 87.620000  - symbol: Sr # 12    coordinates: [  0.478582210000000,  0.750000000000000,  0.819463070000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.125429332690011,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.204251371795616,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.111085705933593 ] # c*unit_cell:  lattice:  - [     7.972616760000000,    -0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.895927950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.002058290000001 ] # c  points:  - symbol: Si # 1    coordinates: [  0.768231610000000,  0.250000000000000,  0.894935840000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.268231610000000,  0.250000000000000,  0.605064160000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.231768390000000,  0.750000000000000,  0.105064160000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.731768390000000,  0.750000000000000,  0.394935840000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.350890140000000,  0.750000000000000,  0.425673450000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.149109860000000,  0.250000000000000,  0.925673450000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.850890140000000,  0.750000000000000,  0.074326550000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.649109860000000,  0.250000000000000,  0.574326550000000 ]    mass: 40.078000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.521417790000000,  0.250000000000000,  0.180536930000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.021417790000000,  0.250000000000000,  0.319463070000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.978582210000000,  0.750000000000000,  0.680536930000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.478582210000000,  0.750000000000000,  0.819463070000000 ]    mass: 87.620000    reduced_to: 12supercell:  lattice:  - [    15.945233520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.687783849999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.004116580000002 ] # c  points:  - symbol: Si # 1    coordinates: [  0.384115805000000,  0.083333333333333,  0.447467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.884115805000000,  0.083333333333333,  0.447467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 3    coordinates: [  0.384115805000000,  0.416666666666667,  0.447467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 4    coordinates: [  0.884115805000000,  0.416666666666667,  0.447467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 5    coordinates: [  0.384115805000000,  0.750000000000000,  0.447467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 6    coordinates: [  0.884115805000000,  0.750000000000000,  0.447467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 7    coordinates: [  0.384115805000000,  0.083333333333333,  0.947467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 8    coordinates: [  0.884115805000000,  0.083333333333333,  0.947467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 9    coordinates: [  0.384115805000000,  0.416666666666667,  0.947467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 10    coordinates: [  0.884115805000000,  0.416666666666667,  0.947467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 11    coordinates: [  0.384115805000000,  0.750000000000000,  0.947467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 12    coordinates: [  0.884115805000000,  0.750000000000000,  0.947467920000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 13    coordinates: [  0.134115805000000,  0.083333333333333,  0.302532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.634115805000000,  0.083333333333333,  0.302532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 15    coordinates: [  0.134115805000000,  0.416666666666667,  0.302532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 16    coordinates: [  0.634115805000000,  0.416666666666667,  0.302532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 17    coordinates: [  0.134115805000000,  0.750000000000000,  0.302532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 18    coordinates: [  0.634115805000000,  0.750000000000000,  0.302532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 19    coordinates: [  0.134115805000000,  0.083333333333333,  0.802532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 20    coordinates: [  0.634115805000000,  0.083333333333333,  0.802532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 21    coordinates: [  0.134115805000000,  0.416666666666667,  0.802532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 22    coordinates: [  0.634115805000000,  0.416666666666667,  0.802532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 23    coordinates: [  0.134115805000000,  0.750000000000000,  0.802532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 24    coordinates: [  0.634115805000000,  0.750000000000000,  0.802532080000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 25    coordinates: [  0.115884195000000,  0.250000000000000,  0.052532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.615884195000000,  0.250000000000000,  0.052532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 27    coordinates: [  0.115884195000000,  0.583333333333333,  0.052532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 28    coordinates: [  0.615884195000000,  0.583333333333333,  0.052532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 29    coordinates: [  0.115884195000000,  0.916666666666667,  0.052532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 30    coordinates: [  0.615884195000000,  0.916666666666667,  0.052532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 31    coordinates: [  0.115884195000000,  0.250000000000000,  0.552532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 32    coordinates: [  0.615884195000000,  0.250000000000000,  0.552532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 33    coordinates: [  0.115884195000000,  0.583333333333333,  0.552532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 34    coordinates: [  0.615884195000000,  0.583333333333333,  0.552532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 35    coordinates: [  0.115884195000000,  0.916666666666667,  0.552532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 36    coordinates: [  0.615884195000000,  0.916666666666667,  0.552532080000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 37    coordinates: [  0.365884195000000,  0.250000000000000,  0.197467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 38    coordinates: [  0.865884195000000,  0.250000000000000,  0.197467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 39    coordinates: [  0.365884195000000,  0.583333333333333,  0.197467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 40    coordinates: [  0.865884195000000,  0.583333333333333,  0.197467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 41    coordinates: [  0.365884195000000,  0.916666666666667,  0.197467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 42    coordinates: [  0.865884195000000,  0.916666666666667,  0.197467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 43    coordinates: [  0.365884195000000,  0.250000000000000,  0.697467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 44    coordinates: [  0.865884195000000,  0.250000000000000,  0.697467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 45    coordinates: [  0.365884195000000,  0.583333333333333,  0.697467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 46    coordinates: [  0.865884195000000,  0.583333333333333,  0.697467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 47    coordinates: [  0.365884195000000,  0.916666666666667,  0.697467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 48    coordinates: [  0.865884195000000,  0.916666666666667,  0.697467920000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Ca # 49    coordinates: [  0.175445070000000,  0.250000000000000,  0.212836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 50    coordinates: [  0.675445070000000,  0.250000000000000,  0.212836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 51    coordinates: [  0.175445070000000,  0.583333333333333,  0.212836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 52    coordinates: [  0.675445070000000,  0.583333333333333,  0.212836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 53    coordinates: [  0.175445070000000,  0.916666666666667,  0.212836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 54    coordinates: [  0.675445070000000,  0.916666666666667,  0.212836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 55    coordinates: [  0.175445070000000,  0.250000000000000,  0.712836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 56    coordinates: [  0.675445070000000,  0.250000000000000,  0.712836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 57    coordinates: [  0.175445070000000,  0.583333333333333,  0.712836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 58    coordinates: [  0.675445070000000,  0.583333333333333,  0.712836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 59    coordinates: [  0.175445070000000,  0.916666666666667,  0.712836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 60    coordinates: [  0.675445070000000,  0.916666666666667,  0.712836725000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 61    coordinates: [  0.074554930000000,  0.083333333333333,  0.462836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 62    coordinates: [  0.574554930000000,  0.083333333333333,  0.462836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 63    coordinates: [  0.074554930000000,  0.416666666666667,  0.462836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 64    coordinates: [  0.574554930000000,  0.416666666666667,  0.462836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 65    coordinates: [  0.074554930000000,  0.750000000000000,  0.462836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 66    coordinates: [  0.574554930000000,  0.750000000000000,  0.462836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 67    coordinates: [  0.074554930000000,  0.083333333333333,  0.962836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 68    coordinates: [  0.574554930000000,  0.083333333333333,  0.962836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 69    coordinates: [  0.074554930000000,  0.416666666666667,  0.962836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 70    coordinates: [  0.574554930000000,  0.416666666666667,  0.962836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 71    coordinates: [  0.074554930000000,  0.750000000000000,  0.962836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 72    coordinates: [  0.574554930000000,  0.750000000000000,  0.962836725000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 73    coordinates: [  0.425445070000000,  0.250000000000000,  0.037163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 74    coordinates: [  0.925445070000000,  0.250000000000000,  0.037163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 75    coordinates: [  0.425445070000000,  0.583333333333333,  0.037163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 76    coordinates: [  0.925445070000000,  0.583333333333333,  0.037163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 77    coordinates: [  0.425445070000000,  0.916666666666667,  0.037163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 78    coordinates: [  0.925445070000000,  0.916666666666667,  0.037163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 79    coordinates: [  0.425445070000000,  0.250000000000000,  0.537163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 80    coordinates: [  0.925445070000000,  0.250000000000000,  0.537163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 81    coordinates: [  0.425445070000000,  0.583333333333333,  0.537163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 82    coordinates: [  0.925445070000000,  0.583333333333333,  0.537163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 83    coordinates: [  0.425445070000000,  0.916666666666667,  0.537163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 84    coordinates: [  0.925445070000000,  0.916666666666667,  0.537163275000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 85    coordinates: [  0.324554930000000,  0.083333333333333,  0.287163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 86    coordinates: [  0.824554930000000,  0.083333333333333,  0.287163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 87    coordinates: [  0.324554930000000,  0.416666666666667,  0.287163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 88    coordinates: [  0.824554930000000,  0.416666666666667,  0.287163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 89    coordinates: [  0.324554930000000,  0.750000000000000,  0.287163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 90    coordinates: [  0.824554930000000,  0.750000000000000,  0.287163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 91    coordinates: [  0.324554930000000,  0.083333333333333,  0.787163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 92    coordinates: [  0.824554930000000,  0.083333333333333,  0.787163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 93    coordinates: [  0.324554930000000,  0.416666666666667,  0.787163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 94    coordinates: [  0.824554930000000,  0.416666666666667,  0.787163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 95    coordinates: [  0.324554930000000,  0.750000000000000,  0.787163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Ca # 96    coordinates: [  0.824554930000000,  0.750000000000000,  0.787163275000000 ]    mass: 40.078000    reduced_to: 85  - symbol: Sr # 97    coordinates: [  0.260708895000000,  0.083333333333333,  0.090268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 98    coordinates: [  0.760708895000000,  0.083333333333333,  0.090268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 99    coordinates: [  0.260708895000000,  0.416666666666667,  0.090268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 100    coordinates: [  0.760708895000000,  0.416666666666667,  0.090268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 101    coordinates: [  0.260708895000000,  0.750000000000000,  0.090268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 102    coordinates: [  0.760708895000000,  0.750000000000000,  0.090268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 103    coordinates: [  0.260708895000000,  0.083333333333333,  0.590268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 104    coordinates: [  0.760708895000000,  0.083333333333333,  0.590268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 105    coordinates: [  0.260708895000000,  0.416666666666667,  0.590268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 106    coordinates: [  0.760708895000000,  0.416666666666667,  0.590268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 107    coordinates: [  0.260708895000000,  0.750000000000000,  0.590268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 108    coordinates: [  0.760708895000000,  0.750000000000000,  0.590268465000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 109    coordinates: [  0.010708895000000,  0.083333333333333,  0.159731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 110    coordinates: [  0.510708895000000,  0.083333333333333,  0.159731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 111    coordinates: [  0.010708895000000,  0.416666666666667,  0.159731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 112    coordinates: [  0.510708895000000,  0.416666666666667,  0.159731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 113    coordinates: [  0.010708895000000,  0.750000000000000,  0.159731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 114    coordinates: [  0.510708895000000,  0.750000000000000,  0.159731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 115    coordinates: [  0.010708895000000,  0.083333333333333,  0.659731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 116    coordinates: [  0.510708895000000,  0.083333333333333,  0.659731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 117    coordinates: [  0.010708895000000,  0.416666666666667,  0.659731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 118    coordinates: [  0.510708895000000,  0.416666666666667,  0.659731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 119    coordinates: [  0.010708895000000,  0.750000000000000,  0.659731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 120    coordinates: [  0.510708895000000,  0.750000000000000,  0.659731535000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 121    coordinates: [  0.489291105000000,  0.250000000000000,  0.340268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 122    coordinates: [  0.989291105000000,  0.250000000000000,  0.340268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 123    coordinates: [  0.489291105000000,  0.583333333333333,  0.340268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 124    coordinates: [  0.989291105000000,  0.583333333333333,  0.340268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 125    coordinates: [  0.489291105000000,  0.916666666666667,  0.340268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 126    coordinates: [  0.989291105000000,  0.916666666666667,  0.340268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 127    coordinates: [  0.489291105000000,  0.250000000000000,  0.840268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 128    coordinates: [  0.989291105000000,  0.250000000000000,  0.840268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 129    coordinates: [  0.489291105000000,  0.583333333333333,  0.840268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 130    coordinates: [  0.989291105000000,  0.583333333333333,  0.840268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 131    coordinates: [  0.489291105000000,  0.916666666666667,  0.840268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 132    coordinates: [  0.989291105000000,  0.916666666666667,  0.840268465000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 133    coordinates: [  0.239291105000000,  0.250000000000000,  0.409731535000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 134    coordinates: [  0.739291105000000,  0.250000000000000,  0.409731535000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 135    coordinates: [  0.239291105000000,  0.583333333333333,  0.409731535000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 136    coordinates: [  0.739291105000000,  0.583333333333333,  0.409731535000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 137    coordinates: [  0.239291105000000,  0.916666666666667,  0.409731535000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 138    coordinates: [  0.739291105000000,  0.916666666666667,  0.409731535000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 139    coordinates: [  0.239291105000000,  0.250000000000000,  0.909731535000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 140    coordinates: [  0.739291105000000,  0.250000000000000,  0.909731535000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 141    coordinates: [  0.239291105000000,  0.583333333333333,  0.909731535000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 142    coordinates: [  0.739291105000000,  0.583333333333333,  0.909731535000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 143    coordinates: [  0.239291105000000,  0.916666666666667,  0.909731535000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 144    coordinates: [  0.739291105000000,  0.916666666666667,  0.909731535000000 ]    mass: 87.620000    reduced_to: 133born_effective_charge:- # 1 (Si)  - [ -3.931291980000000,  0.000000000000000,  0.038655330000000 ]  - [  0.000000000000000, -6.693023100000000,  0.000000000000000 ]  - [ -0.125584320000000,  0.000000000000000, -4.085821800000000 ]- # 2 (Si)  - [ -3.931291980000000,  0.000000000000000, -0.038655330000000 ]  - [  0.000000000000000, -6.693023100000000,  0.000000000000000 ]  - [  0.125584320000000,  0.000000000000000, -4.085821800000000 ]- # 3 (Si)  - [ -3.931291980000000,  0.000000000000000,  0.038655330000000 ]  - [  0.000000000000000, -6.693023100000000,  0.000000000000000 ]  - [ -0.125584320000000,  0.000000000000000, -4.085821800000000 ]- # 4 (Si)  - [ -3.931291980000000,  0.000000000000000, -0.038655330000000 ]  - [  0.000000000000000, -6.693023100000000,  0.000000000000000 ]  - [  0.125584320000000,  0.000000000000000, -4.085821800000000 ]- # 5 (Ca)  - [  1.766901890000000,  0.000000000000000, -0.115713100000000 ]  - [  0.000000000000000,  2.386483260000000,  0.000000000000000 ]  - [ -0.033254130000000,  0.000000000000000,  1.846067260000000 ]- # 6 (Ca)  - [  1.766901890000000,  0.000000000000000,  0.115713100000000 ]  - [  0.000000000000000,  2.386483260000000,  0.000000000000000 ]  - [  0.033254130000000,  0.000000000000000,  1.846067260000000 ]- # 7 (Ca)  - [  1.766901890000000,  0.000000000000000,  0.115713100000000 ]  - [  0.000000000000000,  2.386483260000000,  0.000000000000000 ]  - [  0.033254130000000,  0.000000000000000,  1.846067260000000 ]- # 8 (Ca)  - [  1.766901890000000,  0.000000000000000, -0.115713100000000 ]  - [  0.000000000000000,  2.386483260000000,  0.000000000000000 ]  - [ -0.033254130000000,  0.000000000000000,  1.846067260000000 ]- # 9 (Sr)  - [  2.164390090000000,  0.000000000000000,  0.122457170000000 ]  - [  0.000000000000000,  4.306539850000000,  0.000000000000000 ]  - [  0.039282350000000,  0.000000000000000,  2.239754540000000 ]- # 10 (Sr)  - [  2.164390090000000,  0.000000000000000, -0.122457170000000 ]  - [  0.000000000000000,  4.306539850000000,  0.000000000000000 ]  - [ -0.039282350000000,  0.000000000000000,  2.239754540000000 ]- # 11 (Sr)  - [  2.164390090000000,  0.000000000000000, -0.122457170000000 ]  - [  0.000000000000000,  4.306539850000000,  0.000000000000000 ]  - [ -0.039282350000000,  0.000000000000000,  2.239754540000000 ]- # 12 (Sr)  - [  2.164390090000000,  0.000000000000000,  0.122457170000000 ]  - [  0.000000000000000,  4.306539850000000,  0.000000000000000 ]  - [  0.039282350000000,  0.000000000000000,  2.239754540000000 ]dielectric_constant:  - [ 16.091555899999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 49.961135540000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 16.107904970000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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