# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/87e92cd4-1893-47e7-a316-50d9f10a9eb4/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 SrCaGe / Pnma (62) / materials id 12418](https://mdr.nims.go.jp/datasets/7d8e5728-e82b-46d8-9554-d6ca46c19eb6)

## 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:  - [     8.003706810000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.918457999999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.013048420000001 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.851403380000000,  0.750000000000000,  0.074772850000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.148596620000000,  0.250000000000000,  0.925227150000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.351403380000000,  0.750000000000000,  0.425227150000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.648596620000000,  0.250000000000000,  0.574772850000000 ]    mass: 40.078000  - symbol: Ge # 5    coordinates: [  0.231466850000000,  0.750000000000000,  0.104576270000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.268533150000000,  0.250000000000000,  0.604576270000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.768533150000000,  0.250000000000000,  0.895423730000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.731466850000000,  0.750000000000000,  0.395423730000000 ]    mass: 72.640000  - symbol: Sr # 9    coordinates: [  0.521651310000000,  0.250000000000000,  0.180075870000000 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.021651310000000,  0.250000000000000,  0.319924130000000 ]    mass: 87.620000  - symbol: Sr # 11    coordinates: [  0.978348690000000,  0.750000000000000,  0.680075870000000 ]    mass: 87.620000  - symbol: Sr # 12    coordinates: [  0.478348690000000,  0.750000000000000,  0.819924130000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.124942107918118,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.203315754653186,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110950252722597 ] # c*unit_cell:  lattice:  - [     8.003706810000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000000000000,     4.918458000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.013048420000001 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.851403380000000,  0.750000000000000,  0.074772850000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.148596620000000,  0.250000000000000,  0.925227150000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.351403380000000,  0.750000000000000,  0.425227150000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.648596620000000,  0.250000000000000,  0.574772850000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.231466850000000,  0.750000000000000,  0.104576270000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.268533150000000,  0.250000000000000,  0.604576270000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.768533150000000,  0.250000000000000,  0.895423730000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.731466850000000,  0.750000000000000,  0.395423730000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.521651310000000,  0.250000000000000,  0.180075870000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.021651310000000,  0.250000000000000,  0.319924130000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.978348690000000,  0.750000000000000,  0.680075870000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.478348690000000,  0.750000000000000,  0.819924130000000 ]    mass: 87.620000    reduced_to: 12supercell:  lattice:  - [    16.007413620000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.755374000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.026096840000001 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.425701690000000,  0.250000000000000,  0.037386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.925701690000000,  0.250000000000000,  0.037386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.425701690000000,  0.583333333333333,  0.037386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.925701690000000,  0.583333333333333,  0.037386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 5    coordinates: [  0.425701690000000,  0.916666666666667,  0.037386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 6    coordinates: [  0.925701690000000,  0.916666666666667,  0.037386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 7    coordinates: [  0.425701690000000,  0.250000000000000,  0.537386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 8    coordinates: [  0.925701690000000,  0.250000000000000,  0.537386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 9    coordinates: [  0.425701690000000,  0.583333333333333,  0.537386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 10    coordinates: [  0.925701690000000,  0.583333333333333,  0.537386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 11    coordinates: [  0.425701690000000,  0.916666666666667,  0.537386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 12    coordinates: [  0.925701690000000,  0.916666666666667,  0.537386425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 13    coordinates: [  0.074298310000000,  0.083333333333333,  0.462613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 14    coordinates: [  0.574298310000000,  0.083333333333333,  0.462613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 15    coordinates: [  0.074298310000000,  0.416666666666667,  0.462613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 16    coordinates: [  0.574298310000000,  0.416666666666667,  0.462613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 17    coordinates: [  0.074298310000000,  0.750000000000000,  0.462613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 18    coordinates: [  0.574298310000000,  0.750000000000000,  0.462613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 19    coordinates: [  0.074298310000000,  0.083333333333333,  0.962613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 20    coordinates: [  0.574298310000000,  0.083333333333333,  0.962613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 21    coordinates: [  0.074298310000000,  0.416666666666667,  0.962613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 22    coordinates: [  0.574298310000000,  0.416666666666667,  0.962613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 23    coordinates: [  0.074298310000000,  0.750000000000000,  0.962613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 24    coordinates: [  0.574298310000000,  0.750000000000000,  0.962613575000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 25    coordinates: [  0.175701690000000,  0.250000000000000,  0.212613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 26    coordinates: [  0.675701690000000,  0.250000000000000,  0.212613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 27    coordinates: [  0.175701690000000,  0.583333333333333,  0.212613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 28    coordinates: [  0.675701690000000,  0.583333333333333,  0.212613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 29    coordinates: [  0.175701690000000,  0.916666666666667,  0.212613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 30    coordinates: [  0.675701690000000,  0.916666666666667,  0.212613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 31    coordinates: [  0.175701690000000,  0.250000000000000,  0.712613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 32    coordinates: [  0.675701690000000,  0.250000000000000,  0.712613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 33    coordinates: [  0.175701690000000,  0.583333333333333,  0.712613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 34    coordinates: [  0.675701690000000,  0.583333333333333,  0.712613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 35    coordinates: [  0.175701690000000,  0.916666666666667,  0.712613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 36    coordinates: [  0.675701690000000,  0.916666666666667,  0.712613575000000 ]    mass: 40.078000    reduced_to: 25  - symbol: Ca # 37    coordinates: [  0.324298310000000,  0.083333333333333,  0.287386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.824298310000000,  0.083333333333333,  0.287386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 39    coordinates: [  0.324298310000000,  0.416666666666667,  0.287386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 40    coordinates: [  0.824298310000000,  0.416666666666667,  0.287386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 41    coordinates: [  0.324298310000000,  0.750000000000000,  0.287386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 42    coordinates: [  0.824298310000000,  0.750000000000000,  0.287386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 43    coordinates: [  0.324298310000000,  0.083333333333333,  0.787386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 44    coordinates: [  0.824298310000000,  0.083333333333333,  0.787386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 45    coordinates: [  0.324298310000000,  0.416666666666667,  0.787386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 46    coordinates: [  0.824298310000000,  0.416666666666667,  0.787386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 47    coordinates: [  0.324298310000000,  0.750000000000000,  0.787386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 48    coordinates: [  0.824298310000000,  0.750000000000000,  0.787386425000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ge # 49    coordinates: [  0.115733425000000,  0.250000000000000,  0.052288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.615733425000000,  0.250000000000000,  0.052288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 51    coordinates: [  0.115733425000000,  0.583333333333333,  0.052288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 52    coordinates: [  0.615733425000000,  0.583333333333333,  0.052288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 53    coordinates: [  0.115733425000000,  0.916666666666667,  0.052288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 54    coordinates: [  0.615733425000000,  0.916666666666667,  0.052288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 55    coordinates: [  0.115733425000000,  0.250000000000000,  0.552288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 56    coordinates: [  0.615733425000000,  0.250000000000000,  0.552288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 57    coordinates: [  0.115733425000000,  0.583333333333333,  0.552288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 58    coordinates: [  0.615733425000000,  0.583333333333333,  0.552288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 59    coordinates: [  0.115733425000000,  0.916666666666667,  0.552288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 60    coordinates: [  0.615733425000000,  0.916666666666667,  0.552288135000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 61    coordinates: [  0.134266575000000,  0.083333333333333,  0.302288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 62    coordinates: [  0.634266575000000,  0.083333333333333,  0.302288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 63    coordinates: [  0.134266575000000,  0.416666666666667,  0.302288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 64    coordinates: [  0.634266575000000,  0.416666666666667,  0.302288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 65    coordinates: [  0.134266575000000,  0.750000000000000,  0.302288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 66    coordinates: [  0.634266575000000,  0.750000000000000,  0.302288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 67    coordinates: [  0.134266575000000,  0.083333333333333,  0.802288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 68    coordinates: [  0.634266575000000,  0.083333333333333,  0.802288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 69    coordinates: [  0.134266575000000,  0.416666666666667,  0.802288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 70    coordinates: [  0.634266575000000,  0.416666666666667,  0.802288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 71    coordinates: [  0.134266575000000,  0.750000000000000,  0.802288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 72    coordinates: [  0.634266575000000,  0.750000000000000,  0.802288135000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 73    coordinates: [  0.384266575000000,  0.083333333333333,  0.447711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 74    coordinates: [  0.884266575000000,  0.083333333333333,  0.447711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 75    coordinates: [  0.384266575000000,  0.416666666666667,  0.447711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 76    coordinates: [  0.884266575000000,  0.416666666666667,  0.447711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 77    coordinates: [  0.384266575000000,  0.750000000000000,  0.447711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 78    coordinates: [  0.884266575000000,  0.750000000000000,  0.447711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 79    coordinates: [  0.384266575000000,  0.083333333333333,  0.947711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 80    coordinates: [  0.884266575000000,  0.083333333333333,  0.947711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 81    coordinates: [  0.384266575000000,  0.416666666666667,  0.947711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 82    coordinates: [  0.884266575000000,  0.416666666666667,  0.947711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 83    coordinates: [  0.384266575000000,  0.750000000000000,  0.947711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 84    coordinates: [  0.884266575000000,  0.750000000000000,  0.947711865000000 ]    mass: 72.640000    reduced_to: 73  - symbol: Ge # 85    coordinates: [  0.365733425000000,  0.250000000000000,  0.197711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 86    coordinates: [  0.865733425000000,  0.250000000000000,  0.197711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 87    coordinates: [  0.365733425000000,  0.583333333333333,  0.197711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 88    coordinates: [  0.865733425000000,  0.583333333333333,  0.197711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 89    coordinates: [  0.365733425000000,  0.916666666666667,  0.197711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 90    coordinates: [  0.865733425000000,  0.916666666666667,  0.197711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 91    coordinates: [  0.365733425000000,  0.250000000000000,  0.697711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 92    coordinates: [  0.865733425000000,  0.250000000000000,  0.697711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 93    coordinates: [  0.365733425000000,  0.583333333333333,  0.697711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 94    coordinates: [  0.865733425000000,  0.583333333333333,  0.697711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 95    coordinates: [  0.365733425000000,  0.916666666666667,  0.697711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 96    coordinates: [  0.865733425000000,  0.916666666666667,  0.697711865000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Sr # 97    coordinates: [  0.260825655000000,  0.083333333333333,  0.090037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 98    coordinates: [  0.760825655000000,  0.083333333333333,  0.090037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 99    coordinates: [  0.260825655000000,  0.416666666666667,  0.090037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 100    coordinates: [  0.760825655000000,  0.416666666666667,  0.090037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 101    coordinates: [  0.260825655000000,  0.750000000000000,  0.090037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 102    coordinates: [  0.760825655000000,  0.750000000000000,  0.090037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 103    coordinates: [  0.260825655000000,  0.083333333333333,  0.590037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 104    coordinates: [  0.760825655000000,  0.083333333333333,  0.590037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 105    coordinates: [  0.260825655000000,  0.416666666666667,  0.590037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 106    coordinates: [  0.760825655000000,  0.416666666666667,  0.590037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 107    coordinates: [  0.260825655000000,  0.750000000000000,  0.590037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 108    coordinates: [  0.760825655000000,  0.750000000000000,  0.590037935000000 ]    mass: 87.620000    reduced_to: 97  - symbol: Sr # 109    coordinates: [  0.010825655000000,  0.083333333333333,  0.159962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 110    coordinates: [  0.510825655000000,  0.083333333333333,  0.159962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 111    coordinates: [  0.010825655000000,  0.416666666666667,  0.159962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 112    coordinates: [  0.510825655000000,  0.416666666666667,  0.159962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 113    coordinates: [  0.010825655000000,  0.750000000000000,  0.159962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 114    coordinates: [  0.510825655000000,  0.750000000000000,  0.159962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 115    coordinates: [  0.010825655000000,  0.083333333333333,  0.659962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 116    coordinates: [  0.510825655000000,  0.083333333333333,  0.659962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 117    coordinates: [  0.010825655000000,  0.416666666666667,  0.659962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 118    coordinates: [  0.510825655000000,  0.416666666666667,  0.659962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 119    coordinates: [  0.010825655000000,  0.750000000000000,  0.659962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 120    coordinates: [  0.510825655000000,  0.750000000000000,  0.659962065000000 ]    mass: 87.620000    reduced_to: 109  - symbol: Sr # 121    coordinates: [  0.489174345000000,  0.250000000000000,  0.340037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 122    coordinates: [  0.989174345000000,  0.250000000000000,  0.340037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 123    coordinates: [  0.489174345000000,  0.583333333333333,  0.340037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 124    coordinates: [  0.989174345000000,  0.583333333333333,  0.340037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 125    coordinates: [  0.489174345000000,  0.916666666666667,  0.340037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 126    coordinates: [  0.989174345000000,  0.916666666666667,  0.340037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 127    coordinates: [  0.489174345000000,  0.250000000000000,  0.840037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 128    coordinates: [  0.989174345000000,  0.250000000000000,  0.840037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 129    coordinates: [  0.489174345000000,  0.583333333333333,  0.840037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 130    coordinates: [  0.989174345000000,  0.583333333333333,  0.840037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 131    coordinates: [  0.489174345000000,  0.916666666666667,  0.840037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 132    coordinates: [  0.989174345000000,  0.916666666666667,  0.840037935000000 ]    mass: 87.620000    reduced_to: 121  - symbol: Sr # 133    coordinates: [  0.239174345000000,  0.250000000000000,  0.409962065000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 134    coordinates: [  0.739174345000000,  0.250000000000000,  0.409962065000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 135    coordinates: [  0.239174345000000,  0.583333333333333,  0.409962065000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 136    coordinates: [  0.739174345000000,  0.583333333333333,  0.409962065000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 137    coordinates: [  0.239174345000000,  0.916666666666667,  0.409962065000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 138    coordinates: [  0.739174345000000,  0.916666666666667,  0.409962065000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 139    coordinates: [  0.239174345000000,  0.250000000000000,  0.909962065000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 140    coordinates: [  0.739174345000000,  0.250000000000000,  0.909962065000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 141    coordinates: [  0.239174345000000,  0.583333333333333,  0.909962065000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 142    coordinates: [  0.739174345000000,  0.583333333333333,  0.909962065000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 143    coordinates: [  0.239174345000000,  0.916666666666667,  0.909962065000000 ]    mass: 87.620000    reduced_to: 133  - symbol: Sr # 144    coordinates: [  0.739174345000000,  0.916666666666667,  0.909962065000000 ]    mass: 87.620000    reduced_to: 133born_effective_charge:- # 1 (Ca)  - [  1.532816780000000,  0.000000000000000,  0.110840910000000 ]  - [  0.000000000000000,  2.215096710000000,  0.000000000000000 ]  - [  0.030326710000000,  0.000000000000000,  1.708882630000000 ]- # 2 (Ca)  - [  1.532816780000000,  0.000000000000000,  0.110840910000000 ]  - [  0.000000000000000,  2.215096710000000,  0.000000000000000 ]  - [  0.030326710000000,  0.000000000000000,  1.708882630000000 ]- # 3 (Ca)  - [  1.532816780000000,  0.000000000000000, -0.110840910000000 ]  - [  0.000000000000000,  2.215096710000000,  0.000000000000000 ]  - [ -0.030326710000000,  0.000000000000000,  1.708882630000000 ]- # 4 (Ca)  - [  1.532816780000000,  0.000000000000000, -0.110840910000000 ]  - [  0.000000000000000,  2.215096710000000,  0.000000000000000 ]  - [ -0.030326710000000,  0.000000000000000,  1.708882630000000 ]- # 5 (Ge)  - [ -3.792326630000000,  0.000000000000000,  0.126516180000000 ]  - [  0.000000000000000, -6.555350470000000,  0.000000000000000 ]  - [ -0.139450740000000,  0.000000000000000, -3.916763860000000 ]- # 6 (Ge)  - [ -3.792326630000000,  0.000000000000000, -0.126516180000000 ]  - [  0.000000000000000, -6.555350470000000,  0.000000000000000 ]  - [  0.139450740000000,  0.000000000000000, -3.916763860000000 ]- # 7 (Ge)  - [ -3.792326630000000,  0.000000000000000,  0.126516180000000 ]  - [  0.000000000000000, -6.555350470000000,  0.000000000000000 ]  - [ -0.139450740000000,  0.000000000000000, -3.916763860000000 ]- # 8 (Ge)  - [ -3.792326630000000,  0.000000000000000, -0.126516180000000 ]  - [  0.000000000000000, -6.555350470000000,  0.000000000000000 ]  - [  0.139450740000000,  0.000000000000000, -3.916763860000000 ]- # 9 (Sr)  - [  2.259509850000000,  0.000000000000000,  0.172355230000000 ]  - [  0.000000000000000,  4.340253760000000,  0.000000000000000 ]  - [  0.050765880000000,  0.000000000000000,  2.207881230000000 ]- # 10 (Sr)  - [  2.259509850000000,  0.000000000000000, -0.172355230000000 ]  - [  0.000000000000000,  4.340253760000000,  0.000000000000000 ]  - [ -0.050765880000000,  0.000000000000000,  2.207881230000000 ]- # 11 (Sr)  - [  2.259509850000000,  0.000000000000000, -0.172355230000000 ]  - [  0.000000000000000,  4.340253760000000,  0.000000000000000 ]  - [ -0.050765880000000,  0.000000000000000,  2.207881230000000 ]- # 12 (Sr)  - [  2.259509850000000,  0.000000000000000,  0.172355230000000 ]  - [  0.000000000000000,  4.340253760000000,  0.000000000000000 ]  - [  0.050765880000000,  0.000000000000000,  2.207881230000000 ]dielectric_constant:  - [ 18.981117470000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 49.366769869999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 16.999742529999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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