# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/523c0f32-8af2-4ba8-b0ff-86487166760f/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 NaYGeO4 / Pnma (62) / materials id 17394](https://mdr.nims.go.jp/datasets/612d5ab6-50b3-4c6e-98e0-e46531bf359c)

## 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,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    11.401937150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.423835520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.266788590000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.325736840000000,  0.458534420000000,  0.292094650000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.174263160000000,  0.541465580000000,  0.792094650000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.674263160000000,  0.958534420000000,  0.707905350000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.825736840000000,  0.041465580000000,  0.207905350000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.674263160000000,  0.541465580000000,  0.707905350000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.825736840000000,  0.458534420000000,  0.207905350000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.325736840000000,  0.041465580000000,  0.292094650000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.174263160000000,  0.958534420000000,  0.792094650000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.454172070000000,  0.750000000000000,  0.673617590000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.045827930000000,  0.250000000000000,  0.173617590000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.545827930000000,  0.250000000000000,  0.326382410000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.954172070000000,  0.750000000000000,  0.826382410000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.610805480000000,  0.750000000000000,  0.225171840000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.889194520000000,  0.250000000000000,  0.725171840000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.389194520000000,  0.250000000000000,  0.774828160000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.110805480000000,  0.750000000000000,  0.274828160000000 ]    mass: 15.999400  - symbol: Na # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Ge # 21    coordinates: [  0.402664480000000,  0.250000000000000,  0.446736410000000 ]    mass: 72.640000  - symbol: Ge # 22    coordinates: [  0.902664480000000,  0.250000000000000,  0.053263590000000 ]    mass: 72.640000  - symbol: Ge # 23    coordinates: [  0.597335520000000,  0.750000000000000,  0.553263590000000 ]    mass: 72.640000  - symbol: Ge # 24    coordinates: [  0.097335520000000,  0.750000000000000,  0.946736410000000 ]    mass: 72.640000  - symbol: Y  # 25    coordinates: [  0.277406160000000,  0.750000000000000,  0.505431030000000 ]    mass: 88.905850  - symbol: Y  # 26    coordinates: [  0.722593840000000,  0.250000000000000,  0.494568970000000 ]    mass: 88.905850  - symbol: Y  # 27    coordinates: [  0.777406160000000,  0.750000000000000,  0.994568970000000 ]    mass: 88.905850  - symbol: Y  # 28    coordinates: [  0.222593840000000,  0.250000000000000,  0.005431030000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.087704395037820,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.155670237335093,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.189869022253654 ] # c*unit_cell:  lattice:  - [    11.401937150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.423835520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.266788590000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.325736840000000,  0.458534420000000,  0.292094650000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.174263160000000,  0.541465580000000,  0.792094650000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.674263160000000,  0.958534420000000,  0.707905350000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.825736840000000,  0.041465580000000,  0.207905350000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.674263160000000,  0.541465580000000,  0.707905350000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.825736840000000,  0.458534420000000,  0.207905350000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.325736840000000,  0.041465580000000,  0.292094650000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.174263160000000,  0.958534420000000,  0.792094650000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.454172070000000,  0.750000000000000,  0.673617590000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.045827930000000,  0.250000000000000,  0.173617590000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.545827930000000,  0.250000000000000,  0.326382410000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.954172070000000,  0.750000000000000,  0.826382410000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.610805480000000,  0.750000000000000,  0.225171840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.889194520000000,  0.250000000000000,  0.725171840000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.389194520000000,  0.250000000000000,  0.774828160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.110805480000000,  0.750000000000000,  0.274828160000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Na # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 18  - symbol: Na # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 20  - symbol: Ge # 21    coordinates: [  0.402664480000000,  0.250000000000000,  0.446736410000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.902664480000000,  0.250000000000000,  0.053263590000000 ]    mass: 72.640000    reduced_to: 22  - symbol: Ge # 23    coordinates: [  0.597335520000000,  0.750000000000000,  0.553263590000000 ]    mass: 72.640000    reduced_to: 23  - symbol: Ge # 24    coordinates: [  0.097335520000000,  0.750000000000000,  0.946736410000000 ]    mass: 72.640000    reduced_to: 24  - symbol: Y  # 25    coordinates: [  0.277406160000000,  0.750000000000000,  0.505431030000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 26    coordinates: [  0.722593840000000,  0.250000000000000,  0.494568970000000 ]    mass: 88.905850    reduced_to: 26  - symbol: Y  # 27    coordinates: [  0.777406160000000,  0.750000000000000,  0.994568970000000 ]    mass: 88.905850    reduced_to: 27  - symbol: Y  # 28    coordinates: [  0.222593840000000,  0.250000000000000,  0.005431030000000 ]    mass: 88.905850    reduced_to: 28supercell:  lattice:  - [    11.401937150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.847671040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.533577180000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.325736840000000,  0.229267210000000,  0.146047325000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.325736840000000,  0.729267210000000,  0.146047325000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.325736840000000,  0.229267210000000,  0.646047325000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.325736840000000,  0.729267210000000,  0.646047325000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.174263160000000,  0.270732790000000,  0.396047325000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.174263160000000,  0.770732790000000,  0.396047325000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.174263160000000,  0.270732790000000,  0.896047325000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.174263160000000,  0.770732790000000,  0.896047325000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.674263160000000,  0.479267210000000,  0.353952675000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.674263160000000,  0.979267210000000,  0.353952675000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.674263160000000,  0.479267210000000,  0.853952675000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.674263160000000,  0.979267210000000,  0.853952675000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.825736840000000,  0.020732790000000,  0.103952675000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.825736840000000,  0.520732790000000,  0.103952675000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.825736840000000,  0.020732790000000,  0.603952675000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.825736840000000,  0.520732790000000,  0.603952675000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.674263160000000,  0.270732790000000,  0.353952675000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.674263160000000,  0.770732790000000,  0.353952675000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.674263160000000,  0.270732790000000,  0.853952675000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.674263160000000,  0.770732790000000,  0.853952675000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.825736840000000,  0.229267210000000,  0.103952675000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.825736840000000,  0.729267210000000,  0.103952675000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.825736840000000,  0.229267210000000,  0.603952675000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.825736840000000,  0.729267210000000,  0.603952675000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.325736840000000,  0.020732790000000,  0.146047325000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.325736840000000,  0.520732790000000,  0.146047325000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.325736840000000,  0.020732790000000,  0.646047325000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.325736840000000,  0.520732790000000,  0.646047325000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.174263160000000,  0.479267210000000,  0.396047325000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.174263160000000,  0.979267210000000,  0.396047325000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.174263160000000,  0.479267210000000,  0.896047325000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.174263160000000,  0.979267210000000,  0.896047325000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.454172070000000,  0.375000000000000,  0.336808795000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.454172070000000,  0.875000000000000,  0.336808795000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.454172070000000,  0.375000000000000,  0.836808795000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.454172070000000,  0.875000000000000,  0.836808795000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.045827930000000,  0.125000000000000,  0.086808795000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.045827930000000,  0.625000000000000,  0.086808795000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.045827930000000,  0.125000000000000,  0.586808795000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.045827930000000,  0.625000000000000,  0.586808795000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.545827930000000,  0.125000000000000,  0.163191205000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.545827930000000,  0.625000000000000,  0.163191205000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.545827930000000,  0.125000000000000,  0.663191205000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.545827930000000,  0.625000000000000,  0.663191205000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.954172070000000,  0.375000000000000,  0.413191205000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.954172070000000,  0.875000000000000,  0.413191205000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.954172070000000,  0.375000000000000,  0.913191205000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.954172070000000,  0.875000000000000,  0.913191205000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.610805480000000,  0.375000000000000,  0.112585920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.610805480000000,  0.875000000000000,  0.112585920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.610805480000000,  0.375000000000000,  0.612585920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.610805480000000,  0.875000000000000,  0.612585920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.889194520000000,  0.125000000000000,  0.362585920000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.889194520000000,  0.625000000000000,  0.362585920000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.889194520000000,  0.125000000000000,  0.862585920000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.889194520000000,  0.625000000000000,  0.862585920000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.389194520000000,  0.125000000000000,  0.387414080000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.389194520000000,  0.625000000000000,  0.387414080000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.389194520000000,  0.125000000000000,  0.887414080000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.389194520000000,  0.625000000000000,  0.887414080000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.110805480000000,  0.375000000000000,  0.137414080000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.110805480000000,  0.875000000000000,  0.137414080000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.110805480000000,  0.375000000000000,  0.637414080000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.110805480000000,  0.875000000000000,  0.637414080000000 ]    mass: 15.999400    reduced_to: 61  - symbol: Na # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 66    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 68    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 70    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 71    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 72    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 73    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 74    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 75    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 77    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Na # 78    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Na # 79    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Na # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 77  - symbol: Ge # 81    coordinates: [  0.402664480000000,  0.125000000000000,  0.223368205000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 82    coordinates: [  0.402664480000000,  0.625000000000000,  0.223368205000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 83    coordinates: [  0.402664480000000,  0.125000000000000,  0.723368205000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 84    coordinates: [  0.402664480000000,  0.625000000000000,  0.723368205000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 85    coordinates: [  0.902664480000000,  0.125000000000000,  0.026631795000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 86    coordinates: [  0.902664480000000,  0.625000000000000,  0.026631795000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 87    coordinates: [  0.902664480000000,  0.125000000000000,  0.526631795000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 88    coordinates: [  0.902664480000000,  0.625000000000000,  0.526631795000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 89    coordinates: [  0.597335520000000,  0.375000000000000,  0.276631795000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 90    coordinates: [  0.597335520000000,  0.875000000000000,  0.276631795000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 91    coordinates: [  0.597335520000000,  0.375000000000000,  0.776631795000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 92    coordinates: [  0.597335520000000,  0.875000000000000,  0.776631795000000 ]    mass: 72.640000    reduced_to: 89  - symbol: Ge # 93    coordinates: [  0.097335520000000,  0.375000000000000,  0.473368205000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Ge # 94    coordinates: [  0.097335520000000,  0.875000000000000,  0.473368205000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Ge # 95    coordinates: [  0.097335520000000,  0.375000000000000,  0.973368205000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Ge # 96    coordinates: [  0.097335520000000,  0.875000000000000,  0.973368205000000 ]    mass: 72.640000    reduced_to: 93  - symbol: Y  # 97    coordinates: [  0.277406160000000,  0.375000000000000,  0.252715515000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 98    coordinates: [  0.277406160000000,  0.875000000000000,  0.252715515000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 99    coordinates: [  0.277406160000000,  0.375000000000000,  0.752715515000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 100    coordinates: [  0.277406160000000,  0.875000000000000,  0.752715515000000 ]    mass: 88.905850    reduced_to: 97  - symbol: Y  # 101    coordinates: [  0.722593840000000,  0.125000000000000,  0.247284485000000 ]    mass: 88.905850    reduced_to: 101  - symbol: Y  # 102    coordinates: [  0.722593840000000,  0.625000000000000,  0.247284485000000 ]    mass: 88.905850    reduced_to: 101  - symbol: Y  # 103    coordinates: [  0.722593840000000,  0.125000000000000,  0.747284485000000 ]    mass: 88.905850    reduced_to: 101  - symbol: Y  # 104    coordinates: [  0.722593840000000,  0.625000000000000,  0.747284485000000 ]    mass: 88.905850    reduced_to: 101  - symbol: Y  # 105    coordinates: [  0.777406160000000,  0.375000000000000,  0.497284485000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 106    coordinates: [  0.777406160000000,  0.875000000000000,  0.497284485000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 107    coordinates: [  0.777406160000000,  0.375000000000000,  0.997284485000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 108    coordinates: [  0.777406160000000,  0.875000000000000,  0.997284485000000 ]    mass: 88.905850    reduced_to: 105  - symbol: Y  # 109    coordinates: [  0.222593840000000,  0.125000000000000,  0.002715515000000 ]    mass: 88.905850    reduced_to: 109  - symbol: Y  # 110    coordinates: [  0.222593840000000,  0.625000000000000,  0.002715515000000 ]    mass: 88.905850    reduced_to: 109  - symbol: Y  # 111    coordinates: [  0.222593840000000,  0.125000000000000,  0.502715515000000 ]    mass: 88.905850    reduced_to: 109  - symbol: Y  # 112    coordinates: [  0.222593840000000,  0.625000000000000,  0.502715515000000 ]    mass: 88.905850    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -1.683514160000000,  0.262537290000000, -0.323552560000000 ]  - [  0.350421500000000, -2.580365360000000, -0.372054680000000 ]  - [ -0.394428580000000, -0.302911500000000, -1.842242440000000 ]- # 2 (O)  - [ -1.683514160000000,  0.262537290000000,  0.323552560000000 ]  - [  0.350421500000000, -2.580365360000000,  0.372054680000000 ]  - [  0.394428580000000,  0.302911500000000, -1.842242440000000 ]- # 3 (O)  - [ -1.683514160000000, -0.262537290000000, -0.323552560000000 ]  - [ -0.350421500000000, -2.580365360000000,  0.372054680000000 ]  - [ -0.394428580000000,  0.302911500000000, -1.842242440000000 ]- # 4 (O)  - [ -1.683514160000000, -0.262537290000000,  0.323552560000000 ]  - [ -0.350421500000000, -2.580365360000000, -0.372054680000000 ]  - [  0.394428580000000, -0.302911500000000, -1.842242440000000 ]- # 5 (O)  - [ -1.683514160000000,  0.262537290000000, -0.323552560000000 ]  - [  0.350421500000000, -2.580365360000000, -0.372054680000000 ]  - [ -0.394428580000000, -0.302911500000000, -1.842242440000000 ]- # 6 (O)  - [ -1.683514160000000,  0.262537290000000,  0.323552560000000 ]  - [  0.350421500000000, -2.580365360000000,  0.372054680000000 ]  - [  0.394428580000000,  0.302911500000000, -1.842242440000000 ]- # 7 (O)  - [ -1.683514160000000, -0.262537290000000, -0.323552560000000 ]  - [ -0.350421500000000, -2.580365360000000,  0.372054680000000 ]  - [ -0.394428580000000,  0.302911500000000, -1.842242440000000 ]- # 8 (O)  - [ -1.683514160000000, -0.262537290000000,  0.323552560000000 ]  - [ -0.350421500000000, -2.580365360000000, -0.372054680000000 ]  - [  0.394428580000000, -0.302911500000000, -1.842242440000000 ]- # 9 (O)  - [ -3.134645370000000,  0.000000000000000, -0.076800910000000 ]  - [  0.000000000000000, -1.379089300000000,  0.000000000000000 ]  - [ -0.141816600000000,  0.000000000000000, -1.366706880000000 ]- # 10 (O)  - [ -3.134645370000000,  0.000000000000000,  0.076800910000000 ]  - [  0.000000000000000, -1.379089300000000,  0.000000000000000 ]  - [  0.141816600000000,  0.000000000000000, -1.366706880000000 ]- # 11 (O)  - [ -3.134645370000000,  0.000000000000000, -0.076800910000000 ]  - [  0.000000000000000, -1.379089300000000,  0.000000000000000 ]  - [ -0.141816600000000,  0.000000000000000, -1.366706880000000 ]- # 12 (O)  - [ -3.134645370000000,  0.000000000000000,  0.076800910000000 ]  - [  0.000000000000000, -1.379089300000000,  0.000000000000000 ]  - [  0.141816600000000,  0.000000000000000, -1.366706880000000 ]- # 13 (O)  - [ -1.880078970000000,  0.000000000000000,  0.526211800000000 ]  - [  0.000000000000000, -1.315678020000000,  0.000000000000000 ]  - [  0.617521780000000,  0.000000000000000, -2.430946830000000 ]- # 14 (O)  - [ -1.880078970000000,  0.000000000000000, -0.526211800000000 ]  - [  0.000000000000000, -1.315678020000000,  0.000000000000000 ]  - [ -0.617521780000000,  0.000000000000000, -2.430946830000000 ]- # 15 (O)  - [ -1.880078970000000,  0.000000000000000,  0.526211800000000 ]  - [  0.000000000000000, -1.315678020000000,  0.000000000000000 ]  - [  0.617521780000000,  0.000000000000000, -2.430946830000000 ]- # 16 (O)  - [ -1.880078970000000,  0.000000000000000, -0.526211800000000 ]  - [  0.000000000000000, -1.315678020000000,  0.000000000000000 ]  - [ -0.617521780000000,  0.000000000000000, -2.430946830000000 ]- # 17 (Na)  - [  1.042147380000000, -0.158194010000000, -0.000139780000000 ]  - [ -0.106148270000000,  0.980783490000000, -0.063856070000000 ]  - [ -0.013802820000000, -0.031732670000000,  1.195990580000000 ]- # 18 (Na)  - [  1.042147380000000,  0.158194010000000, -0.000139780000000 ]  - [  0.106148270000000,  0.980783490000000,  0.063856070000000 ]  - [ -0.013802820000000,  0.031732670000000,  1.195990580000000 ]- # 19 (Na)  - [  1.042147380000000, -0.158194010000000,  0.000139780000000 ]  - [ -0.106148270000000,  0.980783490000000,  0.063856070000000 ]  - [  0.013802820000000,  0.031732670000000,  1.195990580000000 ]- # 20 (Na)  - [  1.042147380000000,  0.158194010000000,  0.000139780000000 ]  - [  0.106148270000000,  0.980783490000000, -0.063856070000000 ]  - [  0.013802820000000, -0.031732670000000,  1.195990580000000 ]- # 21 (Ge)  - [  3.306206650000000,  0.000000000000000, -0.179138720000000 ]  - [  0.000000000000000,  2.958069400000000,  0.000000000000000 ]  - [  0.148465670000000,  0.000000000000000,  2.954956110000000 ]- # 22 (Ge)  - [  3.306206650000000,  0.000000000000000,  0.179138720000000 ]  - [  0.000000000000000,  2.958069400000000,  0.000000000000000 ]  - [ -0.148465670000000,  0.000000000000000,  2.954956110000000 ]- # 23 (Ge)  - [  3.306206650000000,  0.000000000000000, -0.179138720000000 ]  - [  0.000000000000000,  2.958069400000000,  0.000000000000000 ]  - [  0.148465670000000,  0.000000000000000,  2.954956110000000 ]- # 24 (Ge)  - [  3.306206650000000,  0.000000000000000,  0.179138720000000 ]  - [  0.000000000000000,  2.958069400000000,  0.000000000000000 ]  - [ -0.148465670000000,  0.000000000000000,  2.954956110000000 ]- # 25 (Y)  - [  4.033398620000000,  0.000000000000000,  0.128731570000000 ]  - [  0.000000000000000,  3.916645150000000,  0.000000000000000 ]  - [  0.102629950000000,  0.000000000000000,  3.331191900000000 ]- # 26 (Y)  - [  4.033398620000000,  0.000000000000000,  0.128731570000000 ]  - [  0.000000000000000,  3.916645150000000,  0.000000000000000 ]  - [  0.102629950000000,  0.000000000000000,  3.331191900000000 ]- # 27 (Y)  - [  4.033398620000000,  0.000000000000000, -0.128731570000000 ]  - [  0.000000000000000,  3.916645150000000,  0.000000000000000 ]  - [ -0.102629950000000,  0.000000000000000,  3.331191900000000 ]- # 28 (Y)  - [  4.033398620000000,  0.000000000000000, -0.128731570000000 ]  - [  0.000000000000000,  3.916645150000000,  0.000000000000000 ]  - [ -0.102629950000000,  0.000000000000000,  3.331191900000000 ]dielectric_constant:  - [  3.398358000000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.270670570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.218454920000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0928898000000000,  0.0650068600000000, -0.0391272400000000 ]  - [  -0.0005634400000000, -0.0005889700000000, -0.0003596400000000 ]  - [  -0.0010384300000000,  0.0009659900000000,  0.0005445800000000 ]  - [  -0.0004444200000000,  0.0000638900000000,  0.0000970700000000 ]  - [   0.0014934500000000, -0.0004304000000000, -0.0046981600000000 ]  - [   0.0000354200000000, -0.0004767000000000,  0.0002505100000000 ]  - [   0.0014859300000000, -0.0022530500000000,  0.0042854500000000 ]  - [   0.0000376100000000,  0.0006709200000000,  0.0001458400000000 ]  - [   0.0010098200000000,  0.0011730500000000,  0.0004548300000000 ]  - [   0.0010083900000000, -0.0017786900000000,  0.0011783200000000 ]  - [   0.0004073800000000,  0.0005424900000000, -0.0001769900000000 ]  - [   0.0004054100000000, -0.0002083800000000, -0.0003849600000000 ]  - [   0.0024070700000000, -0.0000911800000000, -0.0011997700000000 ]  - [   0.0008046800000000, -0.0000095700000000, -0.0002204700000000 ]  - [   0.0001522900000000, -0.0000518200000000,  0.0001997600000000 ]  - [   0.0002880800000000,  0.0000176800000000,  0.0000531600000000 ]  - [   0.0013250200000000,  0.0014268200000000,  0.0013300500000000 ]  - [   0.0004368500000000, -0.0008765700000000,  0.0001387100000000 ]  - [   0.0007848600000000,  0.0001848900000000, -0.0006696200000000 ]  - [   0.0002458800000000, -0.0004111700000000, -0.0000951400000000 ]  - [   0.0025017400000000,  0.0003286000000000, -0.0010702400000000 ]  - [   0.0004105200000000, -0.0001406700000000, -0.0002651200000000 ]  - [   0.0002845300000000,  0.0002419000000000,  0.0001929600000000 ]  - [   0.0001604600000000, -0.0002217300000000,  0.0000523700000000 ]  - [  -0.0098104400000000, -0.0006882000000000, -0.0016974300000000 ]  - [  -0.0020716100000000, -0.0020758400000000,  0.0010073500000000 ]  - [  -0.0008568300000000, -0.0005714600000000,  0.0005946200000000 ]  - [  -0.0007171400000000, -0.0004410700000000,  0.0001770600000000 ]  - [   0.0014003900000000, -0.0013456300000000, -0.0015326800000000 ]  - [  -0.0003666900000000,  0.0001359400000000, -0.0000561200000000 ]  - [  -0.0003697400000000, -0.0012880100000000,  0.0010312700000000 ]  - [   0.0013895900000000,  0.0066191600000000,  0.0020663300000000 ]  - [  -0.0021509300000000,  0.0045237200000000,  0.0028899700000000 ]  - [  -0.0009405500000000, -0.0008335400000000, -0.0002160400000000 ]  - [  -0.0013934200000000,  0.0005448600000000, -0.0011051800000000 ]  - [  -0.0009350000000000, -0.0002284500000000, -0.0003085500000000 ]  - [   0.0068689500000000,  0.0013687100000000,  0.0004278500000000 ]  - [   0.0010364200000000, -0.0005628900000000, -0.0000664100000000 ]  - [   0.0004531800000000,  0.0003494700000000,  0.0002790500000000 ]  - [   0.0007603200000000, -0.0002782300000000, -0.0001207700000000 ]  - [   0.0216205000000000, -0.0138028000000000,  0.0040692700000000 ]  - [  -0.0004428600000000,  0.0000088500000000,  0.0000882000000000 ]  - [   0.0002151200000000,  0.0000362100000000,  0.0006290900000000 ]  - [  -0.0000603300000000,  0.0000194300000000,  0.0002658800000000 ]  - [   0.0015472200000000, -0.0000569000000000, -0.0002877200000000 ]  - [   0.0001385600000000, -0.0001276700000000,  0.0001054400000000 ]  - [   0.0022708600000000, -0.0002561200000000,  0.0006517500000000 ]  - [   0.0009223600000000,  0.0002836900000000, -0.0000595900000000 ]  - [   0.0028094400000000,  0.0020471600000000, -0.0000681000000000 ]  - [   0.0004471200000000, -0.0013086500000000, -0.0002831200000000 ]  - [   0.0000784700000000,  0.0001898800000000,  0.0003373600000000 ]  - [  -0.0001428100000000, -0.0002072800000000,  0.0004264300000000 ]  - [   0.0023393500000000,  0.0001123000000000,  0.0013184300000000 ]  - [   0.0006226300000000, -0.0001416200000000,  0.0001692500000000 ]  - [   0.0016728200000000,  0.0000681000000000,  0.0008100600000000 ]  - [   0.0005806900000000, -0.0000981300000000,  0.0002293100000000 ]  - [  -0.0049609600000000, -0.0026958000000000,  0.0069185300000000 ]  - [  -0.0005315700000000, -0.0000874200000000, -0.0002760400000000 ]  - [  -0.0037000900000000, -0.0007739200000000, -0.0013161900000000 ]  - [  -0.0004649900000000, -0.0000862800000000,  0.0000345000000000 ]  - [   0.0048667500000000, -0.0056383500000000,  0.0014239700000000 ]  - [  -0.0004737500000000,  0.0002313300000000, -0.0009403800000000 ]  - [   0.0000796500000000, -0.0002991800000000, -0.0007264200000000 ]  - [   0.0000276900000000, -0.0000341400000000,  0.0002791900000000 ]  - [  -0.0005821900000000, -0.0004981400000000,  0.0004907800000000 ]  - [  -0.0007254900000000,  0.0006054000000000,  0.0003597400000000 ]  - [  -0.0003752500000000, -0.0000694800000000, -0.0004323200000000 ]  - [  -0.0003251000000000,  0.0002627800000000, -0.0001866000000000 ]  - [  -0.0025645500000000, -0.0000403300000000,  0.0010282100000000 ]  - [  -0.0001756700000000,  0.0001102200000000,  0.0001252100000000 ]  - [  -0.0005956800000000, -0.0002086900000000, -0.0004905200000000 ]  - [  -0.0001758900000000,  0.0000132000000000, -0.0001432200000000 ]  - [   0.0007240000000000,  0.0015631700000000,  0.0015334600000000 ]  - [   0.0003995200000000, -0.0007662700000000,  0.0003000800000000 ]  - [  -0.0001980600000000,  0.0005849000000000, -0.0007704400000000 ]  - [   0.0001989600000000, -0.0003775800000000, -0.0003459200000000 ]  - [   0.0016935100000000, -0.0012062500000000,  0.0025858300000000 ]  - [   0.0002428200000000,  0.0002110300000000,  0.0001351800000000 ]  - [  -0.0000407800000000, -0.0003718200000000, -0.0010149500000000 ]  - [   0.0001451600000000,  0.0001982100000000, -0.0001612100000000 ]  - [   0.0552381900000000, -0.0416932000000000,  0.0271962900000000 ]  - [   0.0014922300000000,  0.0008427100000000,  0.0011236100000000 ]  - [   0.0007454900000000, -0.0004757500000000,  0.0000593600000000 ]  - [   0.0006943300000000,  0.0001090900000000,  0.0003402600000000 ]  - [  -0.0055857200000000, -0.0000712500000000, -0.0004516100000000 ]  - [  -0.0011831700000000,  0.0002705900000000, -0.0003561900000000 ]  - [  -0.0007490200000000, -0.0002754200000000, -0.0011630700000000 ]  - [  -0.0007643700000000,  0.0002376300000000, -0.0004540400000000 ]  - [  -0.0027758400000000, -0.0030489600000000, -0.0026385000000000 ]  - [   0.0000351400000000,  0.0025015400000000, -0.0009431100000000 ]  - 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