# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e903f5b3-75dd-463a-bee1-f25e3f3957fe/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 Sr(YS2)2 / Pnma (62) / materials id 29035](https://mdr.nims.go.jp/datasets/455ee68d-ce43-47dc-b3e2-f385903e6244)

## 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:- [   1,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.770143170000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.957988480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.189248859999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.634291710000000,  0.250000000000000,  0.024312500000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.365708290000000,  0.750000000000000,  0.975687500000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.134291710000000,  0.250000000000000,  0.475687500000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.865708290000000,  0.750000000000000,  0.524312500000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.289626710000000,  0.750000000000000,  0.677467590000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.710373290000000,  0.250000000000000,  0.322532410000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.789626710000000,  0.750000000000000,  0.822532410000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.210373290000000,  0.250000000000000,  0.177467590000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.582462530000000,  0.750000000000000,  0.581021640000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.417537470000000,  0.250000000000000,  0.418978360000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.082462530000000,  0.750000000000000,  0.918978360000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.917537470000000,  0.250000000000000,  0.081021640000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.982149160000000,  0.750000000000000,  0.283521170000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.017850840000000,  0.250000000000000,  0.716478830000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.482149160000000,  0.750000000000000,  0.216478830000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.517850840000000,  0.250000000000000,  0.783521170000000 ]    mass: 32.065000  - symbol: Sr # 17    coordinates: [  0.755233560000000,  0.250000000000000,  0.661297320000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.244766440000000,  0.750000000000000,  0.338702680000000 ]    mass: 87.620000  - symbol: Sr # 19    coordinates: [  0.255233560000000,  0.250000000000000,  0.838702680000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.744766440000000,  0.750000000000000,  0.161297320000000 ]    mass: 87.620000  - symbol: Y  # 21    coordinates: [  0.425996030000000,  0.250000000000000,  0.608187270000000 ]    mass: 88.905850  - symbol: Y  # 22    coordinates: [  0.574003970000000,  0.750000000000000,  0.391812730000000 ]    mass: 88.905850  - symbol: Y  # 23    coordinates: [  0.925996030000000,  0.250000000000000,  0.891812730000000 ]    mass: 88.905850  - symbol: Y  # 24    coordinates: [  0.074003970000000,  0.750000000000000,  0.108187270000000 ]    mass: 88.905850  - symbol: Y  # 25    coordinates: [  0.922204780000000,  0.250000000000000,  0.398260810000000 ]    mass: 88.905850  - symbol: Y  # 26    coordinates: [  0.077795220000000,  0.750000000000000,  0.601739190000000 ]    mass: 88.905850  - symbol: Y  # 27    coordinates: [  0.422204780000000,  0.250000000000000,  0.101739190000000 ]    mass: 88.905850  - symbol: Y  # 28    coordinates: [  0.577795220000000,  0.750000000000000,  0.898260810000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.084960733744414,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.252653590340920,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.070475894098879 ] # c*unit_cell:  lattice:  - [    11.770143170000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.957988480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.189248859999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.634291710000000,  0.250000000000000,  0.024312500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.365708290000000,  0.750000000000000,  0.975687500000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.134291710000000,  0.250000000000000,  0.475687500000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.865708290000000,  0.750000000000000,  0.524312500000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.289626710000000,  0.750000000000000,  0.677467590000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.710373290000000,  0.250000000000000,  0.322532410000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.789626710000000,  0.750000000000000,  0.822532410000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.210373290000000,  0.250000000000000,  0.177467590000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.582462530000000,  0.750000000000000,  0.581021640000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.417537470000000,  0.250000000000000,  0.418978360000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.082462530000000,  0.750000000000000,  0.918978360000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.917537470000000,  0.250000000000000,  0.081021640000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.982149160000000,  0.750000000000000,  0.283521170000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.017850840000000,  0.250000000000000,  0.716478830000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.482149160000000,  0.750000000000000,  0.216478830000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.517850840000000,  0.250000000000000,  0.783521170000000 ]    mass: 32.065000    reduced_to: 16  - symbol: Sr # 17    coordinates: [  0.755233560000000,  0.250000000000000,  0.661297320000000 ]    mass: 87.620000    reduced_to: 17  - symbol: Sr # 18    coordinates: [  0.244766440000000,  0.750000000000000,  0.338702680000000 ]    mass: 87.620000    reduced_to: 18  - symbol: Sr # 19    coordinates: [  0.255233560000000,  0.250000000000000,  0.838702680000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 20    coordinates: [  0.744766440000000,  0.750000000000000,  0.161297320000000 ]    mass: 87.620000    reduced_to: 20  - symbol: Y  # 21    coordinates: [  0.425996030000000,  0.250000000000000,  0.608187270000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.574003970000000,  0.750000000000000,  0.391812730000000 ]    mass: 88.905850    reduced_to: 22  - symbol: Y  # 23    coordinates: [  0.925996030000000,  0.250000000000000,  0.891812730000000 ]    mass: 88.905850    reduced_to: 23  - symbol: Y  # 24    coordinates: [  0.074003970000000,  0.750000000000000,  0.108187270000000 ]    mass: 88.905850    reduced_to: 24  - symbol: Y  # 25    coordinates: [  0.922204780000000,  0.250000000000000,  0.398260810000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 26    coordinates: [  0.077795220000000,  0.750000000000000,  0.601739190000000 ]    mass: 88.905850    reduced_to: 26  - symbol: Y  # 27    coordinates: [  0.422204780000000,  0.250000000000000,  0.101739190000000 ]    mass: 88.905850    reduced_to: 27  - symbol: Y  # 28    coordinates: [  0.577795220000000,  0.750000000000000,  0.898260810000000 ]    mass: 88.905850    reduced_to: 28supercell:  lattice:  - [    11.770143170000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.831953920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.189248859999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.634291710000000,  0.062500000000000,  0.024312500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.634291710000000,  0.312500000000000,  0.024312500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.634291710000000,  0.562500000000000,  0.024312500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.634291710000000,  0.812500000000000,  0.024312500000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.365708290000000,  0.187500000000000,  0.975687500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.365708290000000,  0.437500000000000,  0.975687500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.365708290000000,  0.687500000000000,  0.975687500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.365708290000000,  0.937500000000000,  0.975687500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.134291710000000,  0.062500000000000,  0.475687500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.134291710000000,  0.312500000000000,  0.475687500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.134291710000000,  0.562500000000000,  0.475687500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.134291710000000,  0.812500000000000,  0.475687500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.865708290000000,  0.187500000000000,  0.524312500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.865708290000000,  0.437500000000000,  0.524312500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.865708290000000,  0.687500000000000,  0.524312500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.865708290000000,  0.937500000000000,  0.524312500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.289626710000000,  0.187500000000000,  0.677467590000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.289626710000000,  0.437500000000000,  0.677467590000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.289626710000000,  0.687500000000000,  0.677467590000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.289626710000000,  0.937500000000000,  0.677467590000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.710373290000000,  0.062500000000000,  0.322532410000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.710373290000000,  0.312500000000000,  0.322532410000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.710373290000000,  0.562500000000000,  0.322532410000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.710373290000000,  0.812500000000000,  0.322532410000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.789626710000000,  0.187500000000000,  0.822532410000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.789626710000000,  0.437500000000000,  0.822532410000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.789626710000000,  0.687500000000000,  0.822532410000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.789626710000000,  0.937500000000000,  0.822532410000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.210373290000000,  0.062500000000000,  0.177467590000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.210373290000000,  0.312500000000000,  0.177467590000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.210373290000000,  0.562500000000000,  0.177467590000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.210373290000000,  0.812500000000000,  0.177467590000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.582462530000000,  0.187500000000000,  0.581021640000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.582462530000000,  0.437500000000000,  0.581021640000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.582462530000000,  0.687500000000000,  0.581021640000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.582462530000000,  0.937500000000000,  0.581021640000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.417537470000000,  0.062500000000000,  0.418978360000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.417537470000000,  0.312500000000000,  0.418978360000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.417537470000000,  0.562500000000000,  0.418978360000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.417537470000000,  0.812500000000000,  0.418978360000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.082462530000000,  0.187500000000000,  0.918978360000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.082462530000000,  0.437500000000000,  0.918978360000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.082462530000000,  0.687500000000000,  0.918978360000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.082462530000000,  0.937500000000000,  0.918978360000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.917537470000000,  0.062500000000000,  0.081021640000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.917537470000000,  0.312500000000000,  0.081021640000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.917537470000000,  0.562500000000000,  0.081021640000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.917537470000000,  0.812500000000000,  0.081021640000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.982149160000000,  0.187500000000000,  0.283521170000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.982149160000000,  0.437500000000000,  0.283521170000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.982149160000000,  0.687500000000000,  0.283521170000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.982149160000000,  0.937500000000000,  0.283521170000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.017850840000000,  0.062500000000000,  0.716478830000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.017850840000000,  0.312500000000000,  0.716478830000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.017850840000000,  0.562500000000000,  0.716478830000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.017850840000000,  0.812500000000000,  0.716478830000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.482149160000000,  0.187500000000000,  0.216478830000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.482149160000000,  0.437500000000000,  0.216478830000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.482149160000000,  0.687500000000000,  0.216478830000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.482149160000000,  0.937500000000000,  0.216478830000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.517850840000000,  0.062500000000000,  0.783521170000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.517850840000000,  0.312500000000000,  0.783521170000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.517850840000000,  0.562500000000000,  0.783521170000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.517850840000000,  0.812500000000000,  0.783521170000000 ]    mass: 32.065000    reduced_to: 61  - symbol: Sr # 65    coordinates: [  0.755233560000000,  0.062500000000000,  0.661297320000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 66    coordinates: [  0.755233560000000,  0.312500000000000,  0.661297320000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 67    coordinates: [  0.755233560000000,  0.562500000000000,  0.661297320000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 68    coordinates: [  0.755233560000000,  0.812500000000000,  0.661297320000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 69    coordinates: [  0.244766440000000,  0.187500000000000,  0.338702680000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 70    coordinates: [  0.244766440000000,  0.437500000000000,  0.338702680000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 71    coordinates: [  0.244766440000000,  0.687500000000000,  0.338702680000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 72    coordinates: [  0.244766440000000,  0.937500000000000,  0.338702680000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 73    coordinates: [  0.255233560000000,  0.062500000000000,  0.838702680000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 74    coordinates: [  0.255233560000000,  0.312500000000000,  0.838702680000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 75    coordinates: [  0.255233560000000,  0.562500000000000,  0.838702680000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 76    coordinates: [  0.255233560000000,  0.812500000000000,  0.838702680000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 77    coordinates: [  0.744766440000000,  0.187500000000000,  0.161297320000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 78    coordinates: [  0.744766440000000,  0.437500000000000,  0.161297320000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 79    coordinates: [  0.744766440000000,  0.687500000000000,  0.161297320000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 80    coordinates: [  0.744766440000000,  0.937500000000000,  0.161297320000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Y  # 81    coordinates: [  0.425996030000000,  0.062500000000000,  0.608187270000000 ]    mass: 88.905850    reduced_to: 81  - symbol: Y  # 82    coordinates: [  0.425996030000000,  0.312500000000000,  0.608187270000000 ]    mass: 88.905850    reduced_to: 81  - symbol: Y  # 83    coordinates: [  0.425996030000000,  0.562500000000000,  0.608187270000000 ]    mass: 88.905850    reduced_to: 81  - symbol: Y  # 84    coordinates: [  0.425996030000000,  0.812500000000000,  0.608187270000000 ]    mass: 88.905850    reduced_to: 81  - symbol: Y  # 85    coordinates: [  0.574003970000000,  0.187500000000000,  0.391812730000000 ]    mass: 88.905850    reduced_to: 85  - symbol: Y  # 86    coordinates: [  0.574003970000000,  0.437500000000000,  0.391812730000000 ]    mass: 88.905850    reduced_to: 85  - symbol: Y  # 87    coordinates: [  0.574003970000000,  0.687500000000000,  0.391812730000000 ]    mass: 88.905850    reduced_to: 85  - symbol: Y  # 88    coordinates: [  0.574003970000000,  0.937500000000000,  0.391812730000000 ]    mass: 88.905850    reduced_to: 85  - symbol: Y  # 89    coordinates: [  0.925996030000000,  0.062500000000000,  0.891812730000000 ]    mass: 88.905850    reduced_to: 89  - symbol: Y  # 90    coordinates: [  0.925996030000000,  0.312500000000000,  0.891812730000000 ]    mass: 88.905850    reduced_to: 89  - symbol: Y  # 91    coordinates: [  0.925996030000000,  0.562500000000000,  0.891812730000000 ]    mass: 88.905850    reduced_to: 89  - symbol: Y  # 92    coordinates: [  0.925996030000000,  0.812500000000000,  0.891812730000000 ]    mass: 88.905850    reduced_to: 89  - symbol: Y  # 93    coordinates: [  0.074003970000000,  0.187500000000000,  0.108187270000000 ]    mass: 88.905850    reduced_to: 93  - symbol: Y  # 94    coordinates: [  0.074003970000000,  0.437500000000000,  0.108187270000000 ]    mass: 88.905850    reduced_to: 93  - symbol: Y  # 95    coordinates: [  0.074003970000000,  0.687500000000000,  0.108187270000000 ]    mass: 88.905850    reduced_to: 93  - symbol: Y  # 96    coordinates: [  0.074003970000000,  0.937500000000000,  0.108187270000000 ]    mass: 88.905850    reduced_to: 93  - symbol: Y  # 97    coordinates: [  0.922204780000000,  0.062500000000000,  0.398260810000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 98    coordinates: [  0.922204780000000,  0.312500000000000,  0.398260810000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 99    coordinates: [  0.922204780000000,  0.562500000000000,  0.398260810000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 100    coordinates: [  0.922204780000000,  0.812500000000000,  0.398260810000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 101    coordinates: [  0.077795220000000,  0.187500000000000,  0.601739190000000 ]    mass: 88.905850    reduced_to: 101  - symbol: Y  # 102    coordinates: [  0.077795220000000,  0.437500000000000,  0.601739190000000 ]    mass: 88.905850    reduced_to: 101  - symbol: Y  # 103    coordinates: [  0.077795220000000,  0.687500000000000,  0.601739190000000 ]    mass: 88.905850    reduced_to: 101  - symbol: Y  # 104    coordinates: [  0.077795220000000,  0.937500000000000,  0.601739190000000 ]    mass: 88.905850    reduced_to: 101  - symbol: Y  # 105    coordinates: [  0.422204780000000,  0.062500000000000,  0.101739190000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 106    coordinates: [  0.422204780000000,  0.312500000000000,  0.101739190000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 107    coordinates: [  0.422204780000000,  0.562500000000000,  0.101739190000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 108    coordinates: [  0.422204780000000,  0.812500000000000,  0.101739190000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 109    coordinates: [  0.577795220000000,  0.187500000000000,  0.898260810000000 ]    mass: 88.905850    reduced_to: 109  - symbol: Y  # 110    coordinates: [  0.577795220000000,  0.437500000000000,  0.898260810000000 ]    mass: 88.905850    reduced_to: 109  - symbol: Y  # 111    coordinates: [  0.577795220000000,  0.687500000000000,  0.898260810000000 ]    mass: 88.905850    reduced_to: 109  - symbol: Y  # 112    coordinates: [  0.577795220000000,  0.937500000000000,  0.898260810000000 ]    mass: 88.905850    reduced_to: 109born_effective_charge:- # 1 (S)  - [ -2.316523880000000,  0.000000000000000, -0.066684210000000 ]  - [  0.000000000000000, -2.836151740000000,  0.000000000000000 ]  - [  0.028198090000000,  0.000000000000000, -2.670120470000000 ]- # 2 (S)  - [ -2.316523880000000,  0.000000000000000, -0.066684210000000 ]  - [  0.000000000000000, -2.836151740000000,  0.000000000000000 ]  - [  0.028198090000000,  0.000000000000000, -2.670120470000000 ]- # 3 (S)  - [ -2.316523880000000,  0.000000000000000,  0.066684210000000 ]  - [  0.000000000000000, -2.836151740000000,  0.000000000000000 ]  - [ -0.028198090000000,  0.000000000000000, -2.670120470000000 ]- # 4 (S)  - [ -2.316523880000000,  0.000000000000000,  0.066684210000000 ]  - [  0.000000000000000, -2.836151740000000,  0.000000000000000 ]  - [ -0.028198090000000,  0.000000000000000, -2.670120470000000 ]- # 5 (S)  - [ -2.889659990000000,  0.000000000000000,  0.083792150000000 ]  - [  0.000000000000000, -2.836668920000000,  0.000000000000000 ]  - [  0.112233270000000,  0.000000000000000, -2.126130430000000 ]- # 6 (S)  - [ -2.889659990000000,  0.000000000000000,  0.083792150000000 ]  - [  0.000000000000000, -2.836668920000000,  0.000000000000000 ]  - [  0.112233270000000,  0.000000000000000, -2.126130430000000 ]- # 7 (S)  - [ -2.889659990000000,  0.000000000000000, -0.083792150000000 ]  - [  0.000000000000000, -2.836668920000000,  0.000000000000000 ]  - [ -0.112233270000000,  0.000000000000000, -2.126130430000000 ]- # 8 (S)  - [ -2.889659990000000,  0.000000000000000, -0.083792150000000 ]  - [  0.000000000000000, -2.836668920000000,  0.000000000000000 ]  - [ -0.112233270000000,  0.000000000000000, -2.126130430000000 ]- # 9 (S)  - [ -2.350968610000000,  0.000000000000000, -0.027633660000000 ]  - [  0.000000000000000, -2.803235140000000,  0.000000000000000 ]  - [  0.131371900000000,  0.000000000000000, -2.391565210000000 ]- # 10 (S)  - [ -2.350968610000000,  0.000000000000000, -0.027633660000000 ]  - [  0.000000000000000, -2.803235140000000,  0.000000000000000 ]  - [  0.131371900000000,  0.000000000000000, -2.391565210000000 ]- # 11 (S)  - [ -2.350968610000000,  0.000000000000000,  0.027633660000000 ]  - [  0.000000000000000, -2.803235140000000,  0.000000000000000 ]  - [ -0.131371900000000,  0.000000000000000, -2.391565210000000 ]- # 12 (S)  - [ -2.350968610000000,  0.000000000000000,  0.027633660000000 ]  - [  0.000000000000000, -2.803235140000000,  0.000000000000000 ]  - [ -0.131371900000000,  0.000000000000000, -2.391565210000000 ]- # 13 (S)  - [ -2.010747810000000,  0.000000000000000,  0.475421840000000 ]  - [  0.000000000000000, -2.611933550000000,  0.000000000000000 ]  - [  0.605789310000000,  0.000000000000000, -3.280503160000000 ]- # 14 (S)  - [ -2.010747810000000,  0.000000000000000,  0.475421840000000 ]  - [  0.000000000000000, -2.611933550000000,  0.000000000000000 ]  - [  0.605789310000000,  0.000000000000000, -3.280503160000001 ]- # 15 (S)  - [ -2.010747810000000,  0.000000000000000, -0.475421840000000 ]  - [  0.000000000000000, -2.611933550000000,  0.000000000000000 ]  - [ -0.605789310000000,  0.000000000000000, -3.280503160000001 ]- # 16 (S)  - [ -2.010747810000000,  0.000000000000000, -0.475421840000000 ]  - [  0.000000000000000, -2.611933550000000,  0.000000000000000 ]  - [ -0.605789310000000,  0.000000000000000, -3.280503160000001 ]- # 17 (Sr)  - [  2.805203000000000,  0.000000000000000, -0.010349780000000 ]  - [  0.000000000000000,  2.432027960000000,  0.000000000000000 ]  - [ -0.111832690000000,  0.000000000000000,  2.616780960000000 ]- # 18 (Sr)  - [  2.805203000000000,  0.000000000000000, -0.010349780000000 ]  - [  0.000000000000000,  2.432027960000000,  0.000000000000000 ]  - [ -0.111832690000000,  0.000000000000000,  2.616780960000000 ]- # 19 (Sr)  - [  2.805203000000000,  0.000000000000000,  0.010349780000000 ]  - [  0.000000000000000,  2.432027960000000,  0.000000000000000 ]  - [  0.111832690000000,  0.000000000000000,  2.616780960000000 ]- # 20 (Sr)  - [  2.805203000000000,  0.000000000000000,  0.010349780000000 ]  - [  0.000000000000000,  2.432027960000000,  0.000000000000000 ]  - [  0.111832690000000,  0.000000000000000,  2.616780960000000 ]- # 21 (Y)  - [  3.381521670000001,  0.000000000000000, -0.234966410000000 ]  - [  0.000000000000000,  4.199331760000000,  0.000000000000000 ]  - [ -0.093091760000000,  0.000000000000000,  4.215401220000000 ]- # 22 (Y)  - [  3.381521670000001,  0.000000000000000, -0.234966410000000 ]  - [  0.000000000000000,  4.199331760000000,  0.000000000000000 ]  - [ -0.093091760000000,  0.000000000000000,  4.215401220000000 ]- # 23 (Y)  - [  3.381521670000001,  0.000000000000000,  0.234966410000000 ]  - [  0.000000000000000,  4.199331760000000,  0.000000000000000 ]  - [  0.093091760000000,  0.000000000000000,  4.215401220000000 ]- # 24 (Y)  - [  3.381521670000001,  0.000000000000000,  0.234966410000000 ]  - [  0.000000000000000,  4.199331760000000,  0.000000000000000 ]  - [  0.093091760000000,  0.000000000000000,  4.215401220000000 ]- # 25 (Y)  - [  3.381175630000000,  0.000000000000000,  0.375497130000000 ]  - [  0.000000000000000,  4.456629640000000,  0.000000000000000 ]  - [  0.221747500000000,  0.000000000000000,  3.636137100000000 ]- # 26 (Y)  - [  3.381175630000001,  0.000000000000000,  0.375497130000000 ]  - [  0.000000000000000,  4.456629640000000,  0.000000000000000 ]  - [  0.221747500000000,  0.000000000000000,  3.636137100000001 ]- # 27 (Y)  - [  3.381175630000001,  0.000000000000000, -0.375497130000000 ]  - [  0.000000000000000,  4.456629640000000,  0.000000000000000 ]  - [ -0.221747500000000,  0.000000000000000,  3.636137100000001 ]- # 28 (Y)  - [  3.381175630000001,  0.000000000000000, -0.375497130000000 ]  - [  0.000000000000000,  4.456629640000000,  0.000000000000000 ]  - [ -0.221747500000000,  0.000000000000000,  3.636137100000001 ]dielectric_constant:  - [  6.192307120000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.697938580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.447102550000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0600298300000000,  0.0000000000000000, -0.0024871000000000 ]  - [  -0.0022799900000000,  0.0005392600000000,  0.0035440900000000 ]  - [  -0.0012541500000000,  0.0000000000000000,  0.0038064900000000 ]  - [  -0.0022799900000000, -0.0005392600000000,  0.0035440900000000 ]  - [   0.0043444500000000, -0.0042183100000000, -0.0021863900000000 ]  - [   0.0009934800000000, -0.0003497600000000, -0.0037932900000000 ]  - [   0.0009934800000000,  0.0003497600000000, -0.0037932900000000 ]  - [   0.0043444500000000,  0.0042183100000000, -0.0021863900000000 ]  - [  -0.0008306400000000,  0.0000000000000000, -0.0039507300000000 ]  - [  -0.0009235700000000,  0.0000234900000000, -0.0038979800000000 ]  - [  -0.0009961100000000,  0.0000000000000000, -0.0038844900000000 ]  - [  -0.0009235700000000, -0.0000234900000000, -0.0038979800000000 ]  - [   0.0011932600000000,  0.0001015300000000,  0.0038113900000000 ]  - [   0.0011119000000000,  0.0000898400000000,  0.0038638700000000 ]  - [   0.0011119000000000, -0.0000898400000000,  0.0038638700000000 ]  - [   0.0011932600000000, -0.0001015300000000,  0.0038113900000000 ]  - [  -0.0016382100000000, -0.0000545900000000,  0.0044913400000000 ]  - [  -0.0017098600000000, -0.0001329700000000,  0.0044388300000000 ]  - [  -0.0017098600000000,  0.0001329700000000,  0.0044388300000000 ]  - [  -0.0016382100000000,  0.0000545900000000,  0.0044913400000000 ]  - [   0.0011878600000000,  0.0000000000000000, -0.0031921400000000 ]  - [   0.0013470300000000,  0.0003782000000000, -0.0037557200000000 ]  - [   0.0017459700000000,  0.0000000000000000, -0.0043117600000000 ]  - [   0.0013470300000000, -0.0003782000000000, -0.0037557200000000 ]  - [  -0.0016953300000000,  0.0022027800000000, -0.0069200400000000 ]  - [  -0.0019876800000000,  0.0001865400000000, -0.0043233100000000 ]  - [  -0.0019876800000000, -0.0001865400000000, -0.0043233100000000 ]  - [  -0.0016953300000000, -0.0022027800000000, -0.0069200400000000 ]  - [   0.0088047800000000,  0.0000000000000000,  0.0030962800000000 ]  - [   0.0025031000000000, -0.0000526400000000,  0.0043586100000000 ]  - [   0.0020291800000000,  0.0000000000000000,  0.0043583300000000 ]  - [   0.0025031000000000,  0.0000526400000000,  0.0043586100000000 ]  - [   0.0016452900000000, -0.0001094200000000,  0.0024486600000000 ]  - [   0.0016917800000000, -0.0000243600000000,  0.0024849200000000 ]  - [   0.0016917800000000,  0.0000243600000000,  0.0024849200000000 ]  - [   0.0016452900000000,  0.0001094200000000,  0.0024486600000000 ]  - [  -0.0020672600000000,  0.0000000000000000, -0.0025205300000000 ]  - [  -0.0019126500000000, -0.0002950100000000, -0.0027195800000000 ]  - [  -0.0019376000000000,  0.0000000000000000, -0.0024964300000000 ]  - [  -0.0019126500000000,  0.0002950100000000, -0.0027195800000000 ]  - [   0.0031191400000000,  0.0005057300000000, -0.0026532600000000 ]  - [   0.0021205700000000,  0.0001144000000000, -0.0025521400000000 ]  - [   0.0021205700000000, -0.0001144000000000, -0.0025521400000000 ]  - [   0.0031191400000000, -0.0005057300000000, -0.0026532600000000 ]  - [   0.0097701300000000,  0.0000000000000000,  0.0053788700000000 ]  - [  -0.0014473800000000,  0.0006191100000000,  0.0024011300000000 ]  - [  -0.0018591100000000,  0.0000000000000000,  0.0025044700000000 ]  - [  -0.0014473800000000, -0.0006191100000000,  0.0024011300000000 ]  - [   0.0012090200000000, -0.0000202200000000,  0.0024842700000000 ]  - [   0.0007213900000000,  0.0000548200000000,  0.0022239900000000 ]  - [   0.0007213900000000, -0.0000548200000000,  0.0022239900000000 ]  - [   0.0012090200000000,  0.0000202200000000,  0.0024842700000000 ]  - [  -0.0002004500000000,  0.0000000000000000, -0.0026198900000000 ]  - [  -0.0003032900000000,  0.0001605600000000, -0.0023832800000000 ]  - [  -0.0005865700000000,  0.0000000000000000, -0.0022067300000000 ]  - [  -0.0003032900000000, -0.0001605600000000, -0.0023832800000000 ]  - [   0.0002906200000000, -0.0024456300000000, -0.0048236800000000 ]  - [   0.0005082600000000, -0.0002484800000000, -0.0023504900000000 ]  - [   0.0005082600000000,  0.0002484800000000, -0.0023504900000000 ]  - [   0.0002906200000000,  0.0024456300000000, -0.0048236800000000 ]  - [  -0.0008962700000000,  0.0000000000000000,  0.0048728400000000 ]  - [  -0.0002954500000000, -0.0009116700000000,  0.0029722200000000 ]  - [  -0.0007976700000000,  0.0000000000000000,  0.0021664600000000 ]  - [  -0.0002954500000000,  0.0009116700000000,  0.0029722200000000 ]  - [   0.0010116100000000,  0.0000000000000000,  0.0011302000000000 ]  - [   0.0008378200000000, -0.0003760600000000,  0.0009224900000000 ]  - [   0.0005447300000000,  0.0000000000000000,  0.0006678000000000 ]  - [   0.0008378200000000,  0.0003760600000000,  0.0009224900000000 ]  - [  -0.0008913200000000,  0.0001926600000000, -0.0002564200000000 ]  - [  -0.0005494600000000,  0.0000677900000000, -0.0005997400000000 ]  - [  -0.0005494600000000, -0.0000677900000000, -0.0005997400000000 ]  - [  -0.0008913200000000, -0.0001926600000000, -0.0002564200000000 ]  - [  -0.0005864900000000,  0.0000000000000000, -0.0013941100000000 ]  - [  -0.0002242600000000,  0.0005145600000000, -0.0012387000000000 ]  - [   0.0002292100000000,  0.0000000000000000, -0.0006458800000000 ]  - [  -0.0002242600000000, -0.0005145600000000, -0.0012387000000000 ]  - [   0.0025764900000000,  0.0009009200000000,  0.0013932900000000 ]  - [  -0.0002720300000000, -0.0002152900000000,  0.0005589100000000 ]  - [  -0.0002720300000000,  0.0002152900000000,  0.0005589100000000 ]  - [   0.0025764900000000, -0.0009009200000000,  0.0013932900000000 ]  - [  -0.0016721500000000,  0.0000000000000000, -0.0082750300000000 ]  - [  -0.0015506400000000,  0.0000718800000000, -0.0079800400000000 ]  - [  -0.0014429900000000,  0.0000000000000000, -0.0078194200000000 ]  - [  -0.0015506400000000, -0.0000718800000000, -0.0079800400000000 ]  - [   0.0025156700000000, -0.0001518300000000,  0.0085492600000000 ]  - [   0.0018365300000000, -0.0000304700000000,  0.0077808400000000 ]  - [   0.0018365300000000,  0.0000304700000000,  0.0077808400000000 ]  - [   0.0025156700000000,  0.0001518300000000,  0.0085492600000000 ]  - [  -0.0070033800000000,  0.0000000000000000,  0.0113851600000000 ]  - [  -0.0020701300000000, -0.0007192800000000,  0.0076158200000000 ]  - [  -0.0015185100000000,  0.0000000000000000,  0.0077769300000000 ]  - [  -0.0020701300000000,  0.0007192800000000,  0.0076158200000000 ]  - [  -0.0012690600000000, -0.0012090400000000, -0.0086722400000000 ]  - [   0.0010770100000000, -0.0001557400000000, -0.0079339900000000 ]  - [   0.0010770100000000,  0.0001557400000000, -0.0079339900000000 ]  - [  -0.0012690600000000,  0.0012090400000000, -0.0086722400000000 ]  - [  -0.0013723600000000,  0.0000000000000000, -0.0039521400000000 ]  - [  -0.0011216900000000, -0.0002233100000000, -0.0037884400000000 ]  - [  -0.0010172800000000,  0.0000000000000000, -0.0037023800000000 ]  - [  -0.0011216900000000,  0.0002233100000000, -0.0037884400000000 ]  - [   0.0006308600000000, -0.0000705400000000,  0.0038607900000000 ]  - [   0.0008461600000000, -0.0001212500000000,  0.0037771300000000 ]  - [   0.0008461600000000,  0.0001212500000000,  0.0037771300000000 ]  - [   0.0006308600000000,  0.0000705400000000,  0.0038607900000000 ]  - [   0.0212291200000000,  0.0000000000000000, -0.0028290700000000 ]  - 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