# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e2730008-25ad-4795-aad7-8183c8437435/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 K2SeO4 / Pnma (62) / materials id 5226](https://mdr.nims.go.jp/datasets/4c440338-cd2b-4628-a547-4ec7fa951fc6)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.713994760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.033213310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.495685030000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.492986560000000,  0.250000000000000,  0.432887540000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.507013440000000,  0.750000000000000,  0.567112460000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.992986560000000,  0.250000000000000,  0.067112460000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.007013440000000,  0.750000000000000,  0.932887540000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.181826300000000,  0.250000000000000,  0.559328050000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.818173700000000,  0.750000000000000,  0.440671950000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.681826300000000,  0.250000000000000,  0.940671950000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.318173700000000,  0.750000000000000,  0.059328050000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.784088300000000,  0.975733060000000,  0.662239080000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.215911700000000,  0.475733060000000,  0.337760920000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.284088300000000,  0.524266940000000,  0.837760920000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.715911700000000,  0.024266940000000,  0.162239080000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.284088300000000,  0.975733060000000,  0.837760920000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.715911700000000,  0.475733060000000,  0.162239080000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.784088300000000,  0.524266940000000,  0.662239080000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.215911700000000,  0.024266940000000,  0.337760920000000 ]    mass: 15.999400  - symbol: K  # 17    coordinates: [  0.497813620000000,  0.250000000000000,  0.704623360000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.502186380000000,  0.750000000000000,  0.295376640000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.997813620000000,  0.250000000000000,  0.795376640000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.002186380000000,  0.750000000000000,  0.204623360000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.333873340000000,  0.250000000000000,  0.076232450000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.666126660000000,  0.750000000000000,  0.923767550000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.833873340000000,  0.250000000000000,  0.423767550000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.166126660000000,  0.750000000000000,  0.576232450000000 ]    mass: 39.098300  - symbol: Se # 25    coordinates: [  0.279397620000000,  0.250000000000000,  0.416722730000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.720602380000000,  0.750000000000000,  0.583277270000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.779397620000000,  0.250000000000000,  0.083277270000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.220602380000000,  0.750000000000000,  0.916722730000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.129634518963557,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.165749153662860,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.095277249378357 ] # c*unit_cell:  lattice:  - [     7.713994760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.033213310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.495685030000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.492986560000000,  0.250000000000000,  0.432887540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.507013440000000,  0.750000000000000,  0.567112460000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.992986560000000,  0.250000000000000,  0.067112460000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.007013440000000,  0.750000000000000,  0.932887540000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.181826300000000,  0.250000000000000,  0.559328050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.818173700000000,  0.750000000000000,  0.440671950000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.681826300000000,  0.250000000000000,  0.940671950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.318173700000000,  0.750000000000000,  0.059328050000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.784088300000000,  0.975733060000000,  0.662239080000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.215911700000000,  0.475733060000000,  0.337760920000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.284088300000000,  0.524266940000000,  0.837760920000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.715911700000000,  0.024266940000000,  0.162239080000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.284088300000000,  0.975733060000000,  0.837760920000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.715911700000000,  0.475733060000000,  0.162239080000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.784088300000000,  0.524266940000000,  0.662239080000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.215911700000000,  0.024266940000000,  0.337760920000000 ]    mass: 15.999400    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.497813620000000,  0.250000000000000,  0.704623360000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.502186380000000,  0.750000000000000,  0.295376640000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.997813620000000,  0.250000000000000,  0.795376640000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.002186380000000,  0.750000000000000,  0.204623360000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.333873340000000,  0.250000000000000,  0.076232450000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.666126660000000,  0.750000000000000,  0.923767550000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.833873340000000,  0.250000000000000,  0.423767550000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.166126660000000,  0.750000000000000,  0.576232450000000 ]    mass: 39.098300    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.279397620000000,  0.250000000000000,  0.416722730000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.720602380000000,  0.750000000000000,  0.583277270000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.779397620000000,  0.250000000000000,  0.083277270000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.220602380000000,  0.750000000000000,  0.916722730000000 ]    mass: 78.960000    reduced_to: 28supercell:  lattice:  - [    15.427989520000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.066426620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.495685030000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.246493280000000,  0.125000000000000,  0.432887540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.746493280000000,  0.125000000000000,  0.432887540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.246493280000000,  0.625000000000000,  0.432887540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.746493280000000,  0.625000000000000,  0.432887540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.253506720000000,  0.375000000000000,  0.567112460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.753506720000000,  0.375000000000000,  0.567112460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.253506720000000,  0.875000000000000,  0.567112460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.753506720000000,  0.875000000000000,  0.567112460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.496493280000000,  0.125000000000000,  0.067112460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.996493280000000,  0.125000000000000,  0.067112460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.496493280000000,  0.625000000000000,  0.067112460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.996493280000000,  0.625000000000000,  0.067112460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.003506720000000,  0.375000000000000,  0.932887540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.503506720000000,  0.375000000000000,  0.932887540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.003506720000000,  0.875000000000000,  0.932887540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.503506720000000,  0.875000000000000,  0.932887540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.090913150000000,  0.125000000000000,  0.559328050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.590913150000000,  0.125000000000000,  0.559328050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.090913150000000,  0.625000000000000,  0.559328050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.590913150000000,  0.625000000000000,  0.559328050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.409086850000000,  0.375000000000000,  0.440671950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.909086850000000,  0.375000000000000,  0.440671950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.409086850000000,  0.875000000000000,  0.440671950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.909086850000000,  0.875000000000000,  0.440671950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.340913150000000,  0.125000000000000,  0.940671950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.840913150000000,  0.125000000000000,  0.940671950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.340913150000000,  0.625000000000000,  0.940671950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.840913150000000,  0.625000000000000,  0.940671950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.159086850000000,  0.375000000000000,  0.059328050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.659086850000000,  0.375000000000000,  0.059328050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.159086850000000,  0.875000000000000,  0.059328050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.659086850000000,  0.875000000000000,  0.059328050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.392044150000000,  0.487866530000000,  0.662239080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.892044150000000,  0.487866530000000,  0.662239080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.392044150000000,  0.987866530000000,  0.662239080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.892044150000000,  0.987866530000000,  0.662239080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.107955850000000,  0.237866530000000,  0.337760920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.607955850000000,  0.237866530000000,  0.337760920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.107955850000000,  0.737866530000000,  0.337760920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.607955850000000,  0.737866530000000,  0.337760920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.142044150000000,  0.262133470000000,  0.837760920000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.642044150000000,  0.262133470000000,  0.837760920000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.142044150000000,  0.762133470000000,  0.837760920000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.642044150000000,  0.762133470000000,  0.837760920000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.357955850000000,  0.012133470000000,  0.162239080000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.857955850000000,  0.012133470000000,  0.162239080000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.357955850000000,  0.512133470000000,  0.162239080000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.857955850000000,  0.512133470000000,  0.162239080000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.142044150000000,  0.487866530000000,  0.837760920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.642044150000000,  0.487866530000000,  0.837760920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.142044150000000,  0.987866530000000,  0.837760920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.642044150000000,  0.987866530000000,  0.837760920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.357955850000000,  0.237866530000000,  0.162239080000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.857955850000000,  0.237866530000000,  0.162239080000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.357955850000000,  0.737866530000000,  0.162239080000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.857955850000000,  0.737866530000000,  0.162239080000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.392044150000000,  0.262133470000000,  0.662239080000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.892044150000000,  0.262133470000000,  0.662239080000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.392044150000000,  0.762133470000000,  0.662239080000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.892044150000000,  0.762133470000000,  0.662239080000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.107955850000000,  0.012133470000000,  0.337760920000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.607955850000000,  0.012133470000000,  0.337760920000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.107955850000000,  0.512133470000000,  0.337760920000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.607955850000000,  0.512133470000000,  0.337760920000000 ]    mass: 15.999400    reduced_to: 61  - symbol: K  # 65    coordinates: [  0.248906810000000,  0.125000000000000,  0.704623360000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.748906810000000,  0.125000000000000,  0.704623360000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 67    coordinates: [  0.248906810000000,  0.625000000000000,  0.704623360000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 68    coordinates: [  0.748906810000000,  0.625000000000000,  0.704623360000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 69    coordinates: [  0.251093190000000,  0.375000000000000,  0.295376640000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 70    coordinates: [  0.751093190000000,  0.375000000000000,  0.295376640000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 71    coordinates: [  0.251093190000000,  0.875000000000000,  0.295376640000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 72    coordinates: [  0.751093190000000,  0.875000000000000,  0.295376640000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 73    coordinates: [  0.498906810000000,  0.125000000000000,  0.795376640000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.998906810000000,  0.125000000000000,  0.795376640000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 75    coordinates: [  0.498906810000000,  0.625000000000000,  0.795376640000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 76    coordinates: [  0.998906810000000,  0.625000000000000,  0.795376640000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 77    coordinates: [  0.001093190000000,  0.375000000000000,  0.204623360000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 78    coordinates: [  0.501093190000000,  0.375000000000000,  0.204623360000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 79    coordinates: [  0.001093190000000,  0.875000000000000,  0.204623360000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 80    coordinates: [  0.501093190000000,  0.875000000000000,  0.204623360000000 ]    mass: 39.098300    reduced_to: 77  - symbol: K  # 81    coordinates: [  0.166936670000000,  0.125000000000000,  0.076232450000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 82    coordinates: [  0.666936670000000,  0.125000000000000,  0.076232450000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 83    coordinates: [  0.166936670000000,  0.625000000000000,  0.076232450000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 84    coordinates: [  0.666936670000000,  0.625000000000000,  0.076232450000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 85    coordinates: [  0.333063330000000,  0.375000000000000,  0.923767550000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 86    coordinates: [  0.833063330000000,  0.375000000000000,  0.923767550000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 87    coordinates: [  0.333063330000000,  0.875000000000000,  0.923767550000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 88    coordinates: [  0.833063330000000,  0.875000000000000,  0.923767550000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 89    coordinates: [  0.416936670000000,  0.125000000000000,  0.423767550000000 ]    mass: 39.098300    reduced_to: 89  - symbol: K  # 90    coordinates: [  0.916936670000000,  0.125000000000000,  0.423767550000000 ]    mass: 39.098300    reduced_to: 89  - symbol: K  # 91    coordinates: [  0.416936670000000,  0.625000000000000,  0.423767550000000 ]    mass: 39.098300    reduced_to: 89  - symbol: K  # 92    coordinates: [  0.916936670000000,  0.625000000000000,  0.423767550000000 ]    mass: 39.098300    reduced_to: 89  - symbol: K  # 93    coordinates: [  0.083063330000000,  0.375000000000000,  0.576232450000000 ]    mass: 39.098300    reduced_to: 93  - symbol: K  # 94    coordinates: [  0.583063330000000,  0.375000000000000,  0.576232450000000 ]    mass: 39.098300    reduced_to: 93  - symbol: K  # 95    coordinates: [  0.083063330000000,  0.875000000000000,  0.576232450000000 ]    mass: 39.098300    reduced_to: 93  - symbol: K  # 96    coordinates: [  0.583063330000000,  0.875000000000000,  0.576232450000000 ]    mass: 39.098300    reduced_to: 93  - symbol: Se # 97    coordinates: [  0.139698810000000,  0.125000000000000,  0.416722730000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 98    coordinates: [  0.639698810000000,  0.125000000000000,  0.416722730000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 99    coordinates: [  0.139698810000000,  0.625000000000000,  0.416722730000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 100    coordinates: [  0.639698810000000,  0.625000000000000,  0.416722730000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 101    coordinates: [  0.360301190000000,  0.375000000000000,  0.583277270000000 ]    mass: 78.960000    reduced_to: 101  - symbol: Se # 102    coordinates: [  0.860301190000000,  0.375000000000000,  0.583277270000000 ]    mass: 78.960000    reduced_to: 101  - symbol: Se # 103    coordinates: [  0.360301190000000,  0.875000000000000,  0.583277270000000 ]    mass: 78.960000    reduced_to: 101  - symbol: Se # 104    coordinates: [  0.860301190000000,  0.875000000000000,  0.583277270000000 ]    mass: 78.960000    reduced_to: 101  - symbol: Se # 105    coordinates: [  0.389698810000000,  0.125000000000000,  0.083277270000000 ]    mass: 78.960000    reduced_to: 105  - symbol: Se # 106    coordinates: [  0.889698810000000,  0.125000000000000,  0.083277270000000 ]    mass: 78.960000    reduced_to: 105  - symbol: Se # 107    coordinates: [  0.389698810000000,  0.625000000000000,  0.083277270000000 ]    mass: 78.960000    reduced_to: 105  - symbol: Se # 108    coordinates: [  0.889698810000000,  0.625000000000000,  0.083277270000000 ]    mass: 78.960000    reduced_to: 105  - symbol: Se # 109    coordinates: [  0.110301190000000,  0.375000000000000,  0.916722730000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 110    coordinates: [  0.610301190000000,  0.375000000000000,  0.916722730000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 111    coordinates: [  0.110301190000000,  0.875000000000000,  0.916722730000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 112    coordinates: [  0.610301190000000,  0.875000000000000,  0.916722730000000 ]    mass: 78.960000    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -2.001328010000000,  0.000000000000000, -0.137609920000000 ]  - [  0.000000000000000, -0.956106640000000,  0.000000000000000 ]  - [ -0.113142630000000,  0.000000000000000, -0.990941340000000 ]- # 2 (O)  - [ -2.001328010000000,  0.000000000000000, -0.137609920000000 ]  - [  0.000000000000000, -0.956106640000000,  0.000000000000000 ]  - [ -0.113142630000000,  0.000000000000000, -0.990941340000000 ]- # 3 (O)  - [ -2.001328010000000,  0.000000000000000,  0.137609920000000 ]  - [  0.000000000000000, -0.956106640000000,  0.000000000000000 ]  - [  0.113142630000000,  0.000000000000000, -0.990941340000000 ]- # 4 (O)  - [ -2.001328010000000,  0.000000000000000,  0.137609920000000 ]  - [  0.000000000000000, -0.956106640000000,  0.000000000000000 ]  - [  0.113142630000000,  0.000000000000000, -0.990941340000000 ]- # 5 (O)  - [ -1.253610440000000,  0.000000000000000,  0.357214200000000 ]  - [  0.000000000000000, -1.056303210000000,  0.000000000000000 ]  - [  0.356816180000000,  0.000000000000000, -1.766141810000000 ]- # 6 (O)  - [ -1.253610440000000,  0.000000000000000,  0.357214200000000 ]  - [  0.000000000000000, -1.056303210000000,  0.000000000000000 ]  - [  0.356816180000000,  0.000000000000000, -1.766141810000000 ]- # 7 (O)  - [ -1.253610440000000,  0.000000000000000, -0.357214200000000 ]  - [  0.000000000000000, -1.056303210000000,  0.000000000000000 ]  - [ -0.356816180000000,  0.000000000000000, -1.766141810000000 ]- # 8 (O)  - [ -1.253610440000000,  0.000000000000000, -0.357214200000000 ]  - [  0.000000000000000, -1.056303210000000,  0.000000000000000 ]  - [ -0.356816180000000,  0.000000000000000, -1.766141810000000 ]- # 9 (O)  - [ -1.121196740000000, -0.202443180000000, -0.170511570000000 ]  - [ -0.233720450000000, -1.697236850000000, -0.399633610000000 ]  - [ -0.112049320000000, -0.388630040000000, -1.248123760000000 ]- # 10 (O)  - [ -1.121196740000000,  0.202443180000000, -0.170511570000000 ]  - [  0.233720450000000, -1.697236850000000,  0.399633610000000 ]  - [ -0.112049320000000,  0.388630040000000, -1.248123760000000 ]- # 11 (O)  - [ -1.121196740000000,  0.202443180000000,  0.170511570000000 ]  - [  0.233720450000000, -1.697236850000000, -0.399633610000000 ]  - [  0.112049320000000, -0.388630040000000, -1.248123760000000 ]- # 12 (O)  - [ -1.121196740000000, -0.202443180000000,  0.170511570000000 ]  - [ -0.233720450000000, -1.697236850000000,  0.399633610000000 ]  - [  0.112049320000000,  0.388630040000000, -1.248123760000000 ]- # 13 (O)  - [ -1.121196740000000, -0.202443180000000,  0.170511570000000 ]  - [ -0.233720450000000, -1.697236850000000,  0.399633610000000 ]  - [  0.112049320000000,  0.388630040000000, -1.248123760000000 ]- # 14 (O)  - [ -1.121196740000000,  0.202443180000000,  0.170511570000000 ]  - [  0.233720450000000, -1.697236850000000, -0.399633610000000 ]  - [  0.112049320000000, -0.388630040000000, -1.248123760000000 ]- # 15 (O)  - [ -1.121196740000000,  0.202443180000000, -0.170511570000000 ]  - [  0.233720450000000, -1.697236850000000,  0.399633610000000 ]  - [ -0.112049320000000,  0.388630040000000, -1.248123760000000 ]- # 16 (O)  - [ -1.121196740000000, -0.202443180000000, -0.170511570000000 ]  - [ -0.233720450000000, -1.697236850000000, -0.399633610000000 ]  - [ -0.112049320000000, -0.388630040000000, -1.248123760000000 ]- # 17 (K)  - [  1.170025620000000,  0.000000000000000,  0.014646440000000 ]  - [  0.000000000000000,  1.288917540000000,  0.000000000000000 ]  - [ -0.061848580000000,  0.000000000000000,  1.332853010000000 ]- # 18 (K)  - [  1.170025620000000,  0.000000000000000,  0.014646440000000 ]  - [  0.000000000000000,  1.288917540000000,  0.000000000000000 ]  - [ -0.061848580000000,  0.000000000000000,  1.332853010000000 ]- # 19 (K)  - [  1.170025620000000,  0.000000000000000, -0.014646440000000 ]  - [  0.000000000000000,  1.288917540000000,  0.000000000000000 ]  - [  0.061848580000000,  0.000000000000000,  1.332853010000000 ]- # 20 (K)  - [  1.170025620000000,  0.000000000000000, -0.014646440000000 ]  - [  0.000000000000000,  1.288917540000000,  0.000000000000000 ]  - [  0.061848580000000,  0.000000000000000,  1.332853010000000 ]- # 21 (K)  - [  1.347737040000000,  0.000000000000000,  0.015564130000000 ]  - [  0.000000000000000,  1.165874740000000,  0.000000000000000 ]  - [ -0.032541430000000,  0.000000000000000,  1.115300150000000 ]- # 22 (K)  - [  1.347737040000000,  0.000000000000000,  0.015564130000000 ]  - [  0.000000000000000,  1.165874740000000,  0.000000000000000 ]  - [ -0.032541430000000,  0.000000000000000,  1.115300150000000 ]- # 23 (K)  - [  1.347737040000000,  0.000000000000000, -0.015564130000000 ]  - [  0.000000000000000,  1.165874740000000,  0.000000000000000 ]  - [  0.032541430000000,  0.000000000000000,  1.115300150000000 ]- # 24 (K)  - [  1.347737040000000,  0.000000000000000, -0.015564130000000 ]  - [  0.000000000000000,  1.165874740000000,  0.000000000000000 ]  - [  0.032541430000000,  0.000000000000000,  1.115300150000000 ]- # 25 (Se)  - [  2.979569260000000,  0.000000000000000,  0.068411980000000 ]  - [  0.000000000000000,  2.952091290000000,  0.000000000000000 ]  - [  0.006648280000000,  0.000000000000000,  2.805177510000000 ]- # 26 (Se)  - [  2.979569260000000,  0.000000000000000,  0.068411980000000 ]  - [  0.000000000000000,  2.952091290000000,  0.000000000000000 ]  - [  0.006648280000000,  0.000000000000000,  2.805177510000000 ]- # 27 (Se)  - [  2.979569260000000,  0.000000000000000, -0.068411980000000 ]  - [  0.000000000000000,  2.952091290000000,  0.000000000000000 ]  - [ -0.006648280000000,  0.000000000000000,  2.805177510000000 ]- # 28 (Se)  - [  2.979569260000000,  0.000000000000000, -0.068411980000000 ]  - [  0.000000000000000,  2.952091290000000,  0.000000000000000 ]  - [ -0.006648280000000,  0.000000000000000,  2.805177510000000 ]dielectric_constant:  - [  2.536158030000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.517545580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.486244220000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3595067400000000,  0.0000000000000000, -0.0329430900000000 ]  - [   0.0022734800000000,  0.0000000000000000, -0.0001743200000000 ]  - [  -0.0020665200000000,  0.0000000000000000, -0.0007308600000000 ]  - [   0.0010191800000000,  0.0000000000000000, -0.0001596800000000 ]  - [  -0.0018443300000000,  0.0023234000000000,  0.0012047200000000 ]  - [   0.0017680800000000, -0.0001532200000000,  0.0003399500000000 ]  - [  -0.0018443300000000, -0.0023234000000000,  0.0012047200000000 ]  - [   0.0017680800000000,  0.0001532200000000,  0.0003399500000000 ]  - [   0.0011873700000000,  0.0000000000000000, -0.0002862600000000 ]  - [   0.0011950700000000,  0.0000000000000000,  0.0010545200000000 ]  - [   0.0000216700000000,  0.0000000000000000,  0.0002368600000000 ]  - [   0.0000258900000000,  0.0000000000000000,  0.0004128200000000 ]  - [  -0.0005898200000000, -0.0002324600000000, -0.0000118800000000 ]  - [   0.0010984300000000,  0.0001970000000000, -0.0003234200000000 ]  - [  -0.0005898200000000,  0.0002324600000000, -0.0000118800000000 ]  - [   0.0010984300000000, -0.0001970000000000, -0.0003234200000000 ]  - [   0.0115545400000000,  0.0000000000000000, -0.0074991500000000 ]  - [   0.0024902800000000,  0.0000000000000000,  0.0010931900000000 ]  - [  -0.0002495400000000,  0.0000000000000000,  0.0011902800000000 ]  - [   0.0011886200000000,  0.0000000000000000,  0.0010799200000000 ]  - [  -0.0002467800000000,  0.0020434900000000, -0.0006063100000000 ]  - [   0.0007487000000000, -0.0007459000000000, -0.0019438600000000 ]  - [  -0.0002467800000000, -0.0020434900000000, -0.0006063100000000 ]  - [   0.0007487000000000,  0.0007459000000000, -0.0019438600000000 ]  - [  -0.0001826300000000,  0.0000000000000000, -0.0023842800000000 ]  - [   0.0015244600000000,  0.0000000000000000, -0.0008023300000000 ]  - [   0.0002306400000000,  0.0000000000000000, -0.0013257100000000 ]  - [   0.0008465300000000,  0.0000000000000000, -0.0010399800000000 ]  - [  -0.0013657600000000, -0.0003487500000000,  0.0016008900000000 ]  - [   0.0001982200000000,  0.0000595400000000,  0.0014455100000000 ]  - [  -0.0013657600000000,  0.0003487500000000,  0.0016008900000000 ]  - [   0.0001982200000000, -0.0000595400000000,  0.0014455100000000 ]  - [   0.0007136900000000,  0.0027242200000000,  0.0005235700000000 ]  - [   0.0010721200000000,  0.0008219600000000, -0.0004323400000000 ]  - [   0.0011024500000000, -0.0009658400000000,  0.0011451000000000 ]  - [   0.0019514100000000,  0.0022931100000000, -0.0003390900000000 ]  - [   0.0066854500000000, -0.0079574400000000,  0.0070181200000000 ]  - [   0.0007775300000000,  0.0013135900000000,  0.0001652600000000 ]  - [  -0.0017520000000000,  0.0020236800000000, -0.0001523000000000 ]  - [  -0.0000409400000000,  0.0011466200000000,  0.0002040900000000 ]  - [  -0.0003506600000000, -0.0014840200000000,  0.0000232800000000 ]  - [   0.0013754300000000, -0.0013373700000000,  0.0001229900000000 ]  - [   0.0000214000000000, -0.0008897200000000,  0.0004430100000000 ]  - [   0.0012757800000000, -0.0015509800000000,  0.0000487600000000 ]  - [   0.0000703900000000, -0.0018499000000000, -0.0029015200000000 ]  - [   0.0002667200000000, -0.0011534500000000,  0.0001228000000000 ]  - [  -0.0008533700000000, -0.0011468200000000, -0.0003000900000000 ]  - [  -0.0002501800000000, -0.0015459300000000, -0.0000181400000000 ]  - [   0.0000214000000000,  0.0008897200000000,  0.0004430100000000 ]  - [   0.0012757800000000,  0.0015509800000000,  0.0000487600000000 ]  - [  -0.0003506600000000,  0.0014840200000000,  0.0000232800000000 ]  - [   0.0013754300000000,  0.0013373700000000,  0.0001229900000000 ]  - [   0.0000703900000000,  0.0018499000000000, -0.0029015200000000 ]  - [   0.0002667200000000,  0.0011534500000000,  0.0001228000000000 ]  - [  -0.0008533700000000,  0.0011468200000000, -0.0003000900000000 ]  - [  -0.0002501800000000,  0.0015459300000000, -0.0000181400000000 ]  - [   0.0011024500000000,  0.0009658400000000,  0.0011451000000000 ]  - [   0.0019514100000000, -0.0022931100000000, -0.0003390900000000 ]  - [   0.0007136900000000, -0.0027242200000000,  0.0005235700000000 ]  - [   0.0010721200000000, -0.0008219600000000, -0.0004323400000000 ]  - [   0.0066854500000000,  0.0079574400000000,  0.0070181200000000 ]  - [   0.0007775300000000, -0.0013135900000000,  0.0001652600000000 ]  - [  -0.0017520000000000, -0.0020236800000000, -0.0001523000000000 ]  - [  -0.0000409400000000, -0.0011466200000000,  0.0002040900000000 ]  - [   0.0041643500000000,  0.0000000000000000, -0.0016313400000000 ]  - [  -0.0007567900000000,  0.0000000000000000,  0.0002429800000000 ]  - [   0.0012814000000000,  0.0000000000000000,  0.0000694900000000 ]  - [  -0.0003612100000000,  0.0000000000000000,  0.0003384400000000 ]  - [   0.0029098100000000, -0.0017219700000000,  0.0007437200000000 ]  - [  -0.0012090600000000,  0.0000383900000000, -0.0003292900000000 ]  - [   0.0029098100000000,  0.0017219700000000,  0.0007437200000000 ]  - [  -0.0012090600000000, -0.0000383900000000, -0.0003292900000000 ]  - [  -0.0005874100000000,  0.0000000000000000, -0.0006886400000000 ]  - [  -0.0002923000000000,  0.0000000000000000,  0.0015891400000000 ]  - [  -0.0001450400000000,  0.0000000000000000, -0.0005025700000000 ]  - [   0.0004353900000000,  0.0000000000000000, -0.0001867600000000 ]  - [  -0.0012471700000000,  0.0016147500000000, -0.0009292200000000 ]  - [  -0.0009927300000000, -0.0006141600000000,  0.0006398800000000 ]  - [  -0.0012471700000000, -0.0016147500000000, -0.0009292200000000 ]  - [  -0.0009927300000000,  0.0006141600000000,  0.0006398800000000 ]  - [   0.0032107500000000,  0.0000000000000000, -0.0006545600000000 ]  - [  -0.0004548700000000,  0.0000000000000000,  0.0005421100000000 ]  - [   0.0013006200000000,  0.0000000000000000,  0.0003771600000000 ]  - [   0.0000633000000000,  0.0000000000000000,  0.0004216800000000 ]  - [  -0.0000057000000000, -0.0004434800000000, -0.0006272600000000 ]  - [  -0.0011818900000000,  0.0001940000000000, -0.0004186500000000 ]  - [  -0.0000057000000000,  0.0004434800000000, -0.0006272600000000 ]  - [  -0.0011818900000000, -0.0001940000000000, -0.0004186500000000 ]  - [   0.0098032500000000,  0.0000000000000000, -0.0011698900000000 ]  - [  -0.0027348000000000,  0.0000000000000000, -0.0006210100000000 ]  - [   0.0006764700000000,  0.0000000000000000, -0.0001766000000000 ]  - [   0.0003383400000000,  0.0000000000000000, -0.0004535800000000 ]  - [   0.0006331300000000,  0.0021769500000000,  0.0016069500000000 ]  - [  -0.0017027600000000, -0.0003013900000000,  0.0003084400000000 ]  - [   0.0006331300000000, -0.0021769500000000,  0.0016069500000000 ]  - [  -0.0017027600000000,  0.0003013900000000,  0.0003084400000000 ]  - [   0.3167364700000000,  0.0000000000000000,  0.0282515300000000 ]  - [  -0.0042410600000000,  0.0000000000000000,  0.0005804700000000 ]  - [   0.0027248000000000,  0.0000000000000000,  0.0013781600000000 ]  - [  -0.0019368700000000,  0.0000000000000000,  0.0003154100000000 ]  - [   0.0005102500000000, -0.0053918100000000, -0.0024333100000000 ]  - [  -0.0021706300000000,  0.0013362500000000,  0.0001647800000000 ]  - [   0.0005102500000000,  0.0053918100000000, -0.0024333100000000 ]  - [  -0.0021706300000000, -0.0013362500000000,  0.0001647800000000 ]  - [  -0.0018720900000000,  0.0000000000000000,  0.0035104700000000 ]  - 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