# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/daec39d0-ec14-488c-8936-465db3de2ebf/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 YScO3 / P6_3cm (185) / materials id 769007](https://mdr.nims.go.jp/datasets/11ae6443-2ea3-4c33-9d3f-55a5af57d8de)

## 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: "P6_3cm"  number: 185  Hall_symbol: "P 6c -2"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.138434480000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.069217240000000,     5.316040200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.111206599999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.764574810000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.724871710000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.224871710000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.264574810000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.264574810000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.764574810000000 ]    mass: 88.905850  - symbol: Sc # 7    coordinates: [  0.333648710000000,  0.333648710000000,  0.498122530000000 ]    mass: 44.955912  - symbol: Sc # 8    coordinates: [  0.666351290000000,  0.666351290000000,  0.998122530000000 ]    mass: 44.955912  - symbol: Sc # 9    coordinates: [  0.000000000000000,  0.666351290000000,  0.498122530000000 ]    mass: 44.955912  - symbol: Sc # 10    coordinates: [  0.000000000000000,  0.333648710000000,  0.998122530000000 ]    mass: 44.955912  - symbol: Sc # 11    coordinates: [  0.333648710000000,  0.000000000000000,  0.998122530000000 ]    mass: 44.955912  - symbol: Sc # 12    coordinates: [  0.666351290000000,  0.000000000000000,  0.498122530000000 ]    mass: 44.955912  - symbol: O  # 13    coordinates: [  0.307190170000000,  0.307190170000000,  0.329965530000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.359685350000000,  0.359685350000000,  0.665135310000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.640314650000000,  0.640314650000000,  0.165135310000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.692809830000000,  0.692809830000000,  0.829965530000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.977181900000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.524306270000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.024306270000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.477181900000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.692809830000000,  0.329965530000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.640314650000000,  0.665135310000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.307190170000000,  0.000000000000000,  0.829965530000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.359685350000000,  0.165135310000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.307190170000000,  0.829965530000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.359685350000000,  0.000000000000000,  0.165135310000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.477181900000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.977181900000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.640314650000000,  0.000000000000000,  0.665135310000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.692809830000000,  0.000000000000000,  0.329965530000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.162907986272096,     0.094054969712231,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.188109939424461,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.082568156338775 ] # c*unit_cell:  lattice:  - [     6.138434480000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.069217240000000,     5.316040200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.111206599999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.764574810000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.724871710000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.224871710000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.264574810000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.264574810000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.764574810000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Sc # 7    coordinates: [  0.333648710000000,  0.333648710000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 8    coordinates: [  0.666351290000000,  0.666351290000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 8  - symbol: Sc # 9    coordinates: [  0.000000000000000,  0.666351290000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 10    coordinates: [  0.000000000000000,  0.333648710000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.333648710000000,  0.000000000000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 12    coordinates: [  0.666351290000000,  0.000000000000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.307190170000000,  0.307190170000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.359685350000000,  0.359685350000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.640314650000000,  0.640314650000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.692809830000000,  0.692809830000000,  0.829965530000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.977181900000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.524306270000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.024306270000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.477181900000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.692809830000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.640314650000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.307190170000000,  0.000000000000000,  0.829965530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.359685350000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.307190170000000,  0.829965530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.359685350000000,  0.000000000000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.477181900000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.977181900000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.640314650000000,  0.000000000000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.692809830000000,  0.000000000000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    12.276868960000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.138434480000000,    10.632080400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.111206599999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.764574810000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.764574810000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.764574810000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.764574810000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.724871710000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.724871710000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.724871710000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.724871710000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.224871710000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.224871710000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.224871710000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.224871710000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.264574810000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.264574810000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.264574810000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.264574810000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.264574810000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.264574810000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.264574810000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.264574810000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.764574810000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.764574810000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.764574810000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.764574810000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Sc # 25    coordinates: [  0.166824355000000,  0.166824355000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 26    coordinates: [  0.666824355000000,  0.166824355000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 27    coordinates: [  0.166824355000000,  0.666824355000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 28    coordinates: [  0.666824355000000,  0.666824355000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 29    coordinates: [  0.333175645000000,  0.333175645000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 30    coordinates: [  0.833175645000000,  0.333175645000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 31    coordinates: [  0.333175645000000,  0.833175645000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 32    coordinates: [  0.833175645000000,  0.833175645000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 33    coordinates: [  0.000000000000000,  0.333175645000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 34    coordinates: [  0.500000000000000,  0.333175645000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 35    coordinates: [  0.000000000000000,  0.833175645000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 36    coordinates: [  0.500000000000000,  0.833175645000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 37    coordinates: [  0.000000000000000,  0.166824355000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 38    coordinates: [  0.500000000000000,  0.166824355000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 39    coordinates: [  0.000000000000000,  0.666824355000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 40    coordinates: [  0.500000000000000,  0.666824355000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 41    coordinates: [  0.166824355000000,  0.000000000000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 41  - symbol: Sc # 42    coordinates: [  0.666824355000000,  0.000000000000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 41  - symbol: Sc # 43    coordinates: [  0.166824355000000,  0.500000000000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 41  - symbol: Sc # 44    coordinates: [  0.666824355000000,  0.500000000000000,  0.998122530000000 ]    mass: 44.955912    reduced_to: 41  - symbol: Sc # 45    coordinates: [  0.333175645000000,  0.000000000000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 45  - symbol: Sc # 46    coordinates: [  0.833175645000000,  0.000000000000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 45  - symbol: Sc # 47    coordinates: [  0.333175645000000,  0.500000000000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 45  - symbol: Sc # 48    coordinates: [  0.833175645000000,  0.500000000000000,  0.498122530000000 ]    mass: 44.955912    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.153595085000000,  0.153595085000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.653595085000000,  0.153595085000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.153595085000000,  0.653595085000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.653595085000000,  0.653595085000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.179842675000000,  0.179842675000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.679842675000000,  0.179842675000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.179842675000000,  0.679842675000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.679842675000000,  0.679842675000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.320157325000000,  0.320157325000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.820157325000000,  0.320157325000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.320157325000000,  0.820157325000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.820157325000000,  0.820157325000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 57  - 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symbol: O  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.524306270000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.524306270000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.524306270000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.524306270000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.024306270000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.024306270000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.024306270000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.024306270000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.333333335000000,  0.166666665000000,  0.477181900000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.833333335000000,  0.166666665000000,  0.477181900000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.333333335000000,  0.666666665000000,  0.477181900000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.833333335000000,  0.666666665000000,  0.477181900000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 81    coordinates: [  0.000000000000000,  0.346404915000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.500000000000000,  0.346404915000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.000000000000000,  0.846404915000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.500000000000000,  0.846404915000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.320157325000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.500000000000000,  0.320157325000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.000000000000000,  0.820157325000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.500000000000000,  0.820157325000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.153595085000000,  0.000000000000000,  0.829965530000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.653595085000000,  0.000000000000000,  0.829965530000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.153595085000000,  0.500000000000000,  0.829965530000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.653595085000000,  0.500000000000000,  0.829965530000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.000000000000000,  0.179842675000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.500000000000000,  0.179842675000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.000000000000000,  0.679842675000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.500000000000000,  0.679842675000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.153595085000000,  0.829965530000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.500000000000000,  0.153595085000000,  0.829965530000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.000000000000000,  0.653595085000000,  0.829965530000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.500000000000000,  0.653595085000000,  0.829965530000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.179842675000000,  0.000000000000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 102    coordinates: [  0.679842675000000,  0.000000000000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 103    coordinates: [  0.179842675000000,  0.500000000000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 104    coordinates: [  0.679842675000000,  0.500000000000000,  0.165135310000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 105    coordinates: [  0.166666665000000,  0.333333335000000,  0.477181900000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.666666665000000,  0.333333335000000,  0.477181900000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.166666665000000,  0.833333335000000,  0.477181900000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.666666665000000,  0.833333335000000,  0.477181900000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.977181900000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.977181900000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.977181900000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.977181900000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.320157325000000,  0.000000000000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.820157325000000,  0.000000000000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 115    coordinates: [  0.320157325000000,  0.500000000000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 116    coordinates: [  0.820157325000000,  0.500000000000000,  0.665135310000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 117    coordinates: [  0.346404915000000,  0.000000000000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 117  - symbol: O  # 118    coordinates: [  0.846404915000000,  0.000000000000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 117  - symbol: O  # 119    coordinates: [  0.346404915000000,  0.500000000000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 117  - symbol: O  # 120    coordinates: [  0.846404915000000,  0.500000000000000,  0.329965530000000 ]    mass: 15.999400    reduced_to: 117born_effective_charge:- # 1 (Y)  - [  3.964344150000000, -0.077336860000000,  0.000000000000000 ]  - [  0.077336860000000,  3.964344150000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.496851010000000 ]- # 2 (Y)  - [  3.909209060000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.909209060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.542398740000000 ]- # 3 (Y)  - [  3.909209060000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.909209060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.542398740000000 ]- # 4 (Y)  - [  3.964344150010756,  0.077336860018628,  0.000000000000000 ]  - [ -0.077336859981371,  3.964344149989245,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.496851010000000 ]- # 5 (Y)  - [  3.964344150010755, -0.077336860018629,  0.000000000000000 ]  - [  0.077336859981371,  3.964344149989245,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.496851010000000 ]- # 6 (Y)  - [  3.964344149989244,  0.077336860018629,  0.000000000000000 ]  - [ -0.077336859981371,  3.964344150010756,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.496851010000000 ]- # 7 (Sc)  - [  3.258076750000000, -0.029425250000000, -0.086104890000000 ]  - [ -0.029425250000000,  3.224099400000001, -0.149138050000000 ]  - [ -0.036914800000000, -0.063938310000000,  4.569391400000000 ]- # 8 (Sc)  - [  3.258076750000000, -0.029425250000000,  0.086104890000000 ]  - [ -0.029425250000000,  3.224099400000001,  0.149138050000000 ]  - [  0.036914800000000,  0.063938310000000,  4.569391400000000 ]- # 9 (Sc)  - [  3.258076751512708,  0.029425249136088, -0.086104894991615 ]  - [  0.029425249117187,  3.224099398487292,  0.149138047118090 ]  - [ -0.036914800726153,  0.063938309580756,  4.569391400000000 ]- # 10 (Sc)  - [  3.258076751512708,  0.029425249136088,  0.086104894991615 ]  - [  0.029425249117187,  3.224099398487292, -0.149138047118090 ]  - [  0.036914800726153, -0.063938309580756,  4.569391400000000 ]- # 11 (Sc)  - [  3.207110723487292,  0.000000000878088, -0.172209784991615 ]  - [  0.000000000868637,  3.275065426512708, -0.000000002881910 ]  - [ -0.073829600726153, -0.000000000419244,  4.569391400000000 ]- # 12 (Sc)  - [  3.207110723487292,  0.000000000878088,  0.172209784991615 ]  - [  0.000000000868637,  3.275065426512708,  0.000000002881910 ]  - [  0.073829600726153,  0.000000000419244,  4.569391400000000 ]- # 13 (O)  - [ -2.359126030000000,  0.013541610000000, -0.102580880000000 ]  - [  0.013541610000000, -2.343489520000000, -0.177675300000000 ]  - [ -0.064225620000000, -0.111242040000000, -3.081353180000000 ]- # 14 (O)  - [ -2.273390520000000,  0.009570340000000, -0.088510040000000 ]  - [  0.009570340000000, -2.262339650000000, -0.153303890000000 ]  - [ -0.054906130000000, -0.095100210000000, -3.198282060000000 ]- # 15 (O)  - [ -2.273390520000000,  0.009570340000000,  0.088510040000000 ]  - [  0.009570340000000, -2.262339650000000,  0.153303890000000 ]  - [  0.054906130000000,  0.095100210000000, -3.198282060000000 ]- # 16 (O)  - [ -2.359126030000000,  0.013541610000000,  0.102580880000000 ]  - [  0.013541610000000, -2.343489520000000,  0.177675300000000 ]  - [  0.064225620000000,  0.111242040000000, -3.081353180000000 ]- # 17 (O)  - [ -2.587897850000000,  0.008400500000000,  0.000000000000000 ]  - [ -0.008400500000000, -2.587897850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.772624450000000 ]- # 18 (O)  - [ -2.527847280000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.527847280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.860120350000000 ]- # 19 (O)  - [ -2.527847280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.527847280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.860120350000000 ]- # 20 (O)  - [ -2.587897850001168, -0.008400500002023,  0.000000000000000 ]  - [  0.008400499997977, -2.587897849998832,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.772624450000000 ]- # 21 (O)  - [ -2.359126025768142, -0.013541612447614, -0.102580883449731 ]  - [ -0.013541612438916, -2.343489524231858,  0.177675298008297 ]  - [ -0.064225622593334,  0.111242038502738, -3.081353180000000 ]- # 22 (O)  - [ -2.273390525062855, -0.009570337080033, -0.088510043260295 ]  - [ -0.009570337073886, -2.262339644937145,  0.153303888117668 ]  - [ -0.054906132752009,  0.095100208411127, -3.198282060000000 ]- # 23 (O)  - [ -2.335671269231858,  0.000000002441090, -0.205161763449731 ]  - [  0.000000002445439, -2.366944280768141, -0.000000001991703 ]  - [ -0.128451242593334, -0.000000001497262, -3.081353180000000 ]- # 24 (O)  - [ -2.273390525062855, -0.009570337080033,  0.088510043260295 ]  - [ -0.009570337073886, -2.262339644937145, -0.153303888117668 ]  - [  0.054906132752009, -0.095100208411127, -3.198282060000000 ]- # 25 (O)  - [ -2.359126025768142, -0.013541612447614,  0.102580883449731 ]  - [ -0.013541612438916, -2.343489524231858, -0.177675298008297 ]  - [  0.064225622593334, -0.111242038502738, -3.081353180000000 ]- # 26 (O)  - [ -2.256814209937145, -0.000000002924577, -0.177020083260295 ]  - [ -0.000000002921504, -2.278915960062855, -0.000000001882332 ]  - [ -0.109812262752009, -0.000000001588873, -3.198282060000000 ]- # 27 (O)  - [ -2.587897850001168,  0.008400500002023,  0.000000000000000 ]  - [ -0.008400499997977, -2.587897849998832,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.772624450000000 ]- # 28 (O)  - [ -2.587897849998832, -0.008400500002023,  0.000000000000000 ]  - [  0.008400499997976, -2.587897850001168,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.772624450000000 ]- # 29 (O)  - [ -2.256814209937145, -0.000000002924577,  0.177020083260295 ]  - [ -0.000000002921504, -2.278915960062855,  0.000000001882332 ]  - [  0.109812262752009,  0.000000001588873, -3.198282060000000 ]- # 30 (O)  - [ -2.335671269231858,  0.000000002441090,  0.205161763449731 ]  - [  0.000000002445439, -2.366944280768141,  0.000000001991703 ]  - [  0.128451242593334,  0.000000001497262, -3.081353180000000 ]dielectric_constant:  - [  4.243164330000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.243164330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.534606810000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1562826400000000,  0.0000201800000000, -0.0000593000000000 ]  - [   0.0090652200000000, -0.0002177000000000,  0.0002836600000000 ]  - [   0.0006036300000000, -0.0046735000000000, -0.0001802800000000 ]  - [   0.0009815100000000,  0.0048893600000000,  0.0001122000000000 ]  - [   0.0210182300000000,  0.0184696200000000,  0.0016902800000000 ]  - [   0.0206607400000000, -0.0194729100000000, -0.0075580900000000 ]  - [   0.0032347600000000,  0.0001200600000000, -0.0000444700000000 ]  - [  -0.0120294900000000,  0.0000663200000000,  0.0056806700000000 ]  - [   0.0007813600000000,  0.0014159400000000, -0.0000982700000000 ]  - [   0.0006122700000000, -0.0013900500000000,  0.0008218400000000 ]  - [   0.0012341200000000,  0.0000341500000000, -0.0000466000000000 ]  - [  -0.0017366400000000,  0.0001459400000000, -0.0008630600000000 ]  - [  -0.0047990800000000, -0.0004459400000000,  0.0000628900000000 ]  - [   0.0026807100000000,  0.0000625900000000,  0.0001818000000000 ]  - [   0.0001335100000000, -0.0014075400000000, -0.0000093700000000 ]  - [   0.0001334900000000,  0.0015339100000000,  0.0000424100000000 ]  - [   0.0005829100000000, -0.0014780900000000,  0.0007561900000000 ]  - [   0.0008841600000000,  0.0013007700000000,  0.0002471600000000 ]  - [  -0.0016755300000000,  0.0001861400000000, -0.0007915600000000 ]  - [   0.0011831000000000, -0.0000019900000000,  0.0000708900000000 ]  - [   0.0225009800000000, -0.0194814000000000, -0.0031122100000000 ]  - [   0.0227307000000000,  0.0211938500000000, -0.0021490700000000 ]  - [  -0.0126143300000000,  0.0007748400000000,  0.0054887300000000 ]  - [   0.0032476600000000, -0.0000363900000000,  0.0000720200000000 ]  - [  -0.0016439200000000,  0.0008701100000000,  0.0243678700000000 ]  - [   0.0030248700000000, -0.0001228100000000, -0.0040716600000000 ]  - [   0.0002660200000000, -0.0011879700000000, -0.0000263800000000 ]  - [   0.0004418300000000,  0.0012333000000000, -0.0002769000000000 ]  - [  -0.0033486100000000, -0.0013718600000000, -0.0135882400000000 ]  - [   0.0041391000000000,  0.0004214700000000,  0.0016637200000000 ]  - [  -0.0023393600000000, -0.0034095600000000,  0.0021477300000000 ]  - [   0.0015500300000000,  0.0022318200000000, -0.0013328600000000 ]  - [   0.0035991400000000, -0.0004621300000000,  0.0013910700000000 ]  - [  -0.0037073500000000,  0.0010219000000000, -0.0132995500000000 ]  - [  -0.0025088200000000,  0.0030247900000000,  0.0020872500000000 ]  - [   0.0012751300000000, -0.0019522500000000, -0.0013808200000000 ]  - [   0.0035503600000000, -0.0000868700000000, -0.0043936300000000 ]  - [  -0.0015805900000000,  0.0008125200000000,  0.0290478800000000 ]  - [   0.0005858700000000,  0.0013705100000000, -0.0003508400000000 ]  - [   0.0002303000000000, -0.0012269500000000, -0.0002074600000000 ]  - [  -0.0045218900000000,  0.0013404000000000, -0.0154328600000000 ]  - [   0.0036611900000000, -0.0006382200000000,  0.0015302600000000 ]  - [   0.0013260700000000, -0.0021845000000000, -0.0013320600000000 ]  - [  -0.0024919100000000,  0.0033473300000000,  0.0022542200000000 ]  - [  -0.0026065200000000, -0.0008122600000000, -0.0111247500000000 ]  - [   0.0038358400000000,  0.0003655300000000,  0.0016258200000000 ]  - [  -0.0022489000000000, -0.0033432100000000,  0.0019401600000000 ]  - [   0.0015137500000000,  0.0020590300000000, -0.0013951900000000 ]  - [   0.0011600800000000, -0.0000600500000000, -0.0053792300000000 ]  - [  -0.0012123300000000,  0.0000254100000000,  0.0009870000000000 ]  - [  -0.0001148500000000,  0.0002300200000000,  0.0001547400000000 ]  - [   0.0000206600000000, -0.0002659000000000,  0.0002245400000000 ]  - [   0.0124120400000000, -0.0002985900000000, -0.0051185800000000 ]  - [  -0.0067439200000000,  0.0000516800000000,  0.0034745800000000 ]  - [   0.0006355900000000,  0.0004994300000000, -0.0007270800000000 ]  - [   0.0000520700000000, -0.0004119800000000, -0.0001801600000000 ]  - [   0.0013180800000000, -0.0000683100000000,  0.0025255600000000 ]  - [  -0.0013893900000000, -0.0001402800000000, -0.0007742200000000 ]  - [   0.0006793500000000,  0.0009515800000000, -0.0005381200000000 ]  - [  -0.0005731600000000, -0.0009669200000000,  0.0006297400000000 ]  - [   0.0163437200000000, -0.0031897800000000, -0.0000145400000000 ]  - [  -0.0046116800000000, -0.0006194000000000, -0.0004922100000000 ]  - 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