# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d2b9168-bb03-4c70-90b9-adbc66f1d3b8/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 K2PbO3 / Pnma (62) / materials id 504935](https://mdr.nims.go.jp/datasets/cf53b3ad-b1d2-4e1f-9bbd-cb4e6f4d9d1b)

## 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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.026382110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.644694769999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.995108320000000 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.730217280000000,  0.750000000000000,  0.848385850000000 ]    mass: 207.200000  - symbol: Pb # 2    coordinates: [  0.230217280000000,  0.750000000000000,  0.651614150000000 ]    mass: 207.200000  - symbol: Pb # 3    coordinates: [  0.769782720000000,  0.250000000000000,  0.348385850000000 ]    mass: 207.200000  - symbol: Pb # 4    coordinates: [  0.269782720000000,  0.250000000000000,  0.151614150000000 ]    mass: 207.200000  - symbol: K  # 5    coordinates: [  0.767841150000000,  0.586072100000000,  0.388310780000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.267841150000000,  0.913927900000000,  0.111689220000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.732158850000000,  0.413927900000000,  0.888310780000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.232158850000000,  0.086072100000000,  0.611689220000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.232158850000000,  0.413927900000000,  0.611689220000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.732158850000000,  0.086072100000000,  0.888310780000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.267841150000000,  0.586072100000000,  0.111689220000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.767841150000000,  0.913927900000000,  0.388310780000000 ]    mass: 39.098300  - symbol: O  # 13    coordinates: [  0.993429890000000,  0.616086670000000,  0.781938670000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.493429890000000,  0.883913330000000,  0.718061330000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.506570110000000,  0.383913330000000,  0.281938670000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.006570110000000,  0.116086670000000,  0.218061330000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.006570110000000,  0.383913330000000,  0.218061330000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.506570110000000,  0.116086670000000,  0.281938670000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.493429890000000,  0.616086670000000,  0.718061330000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.993429890000000,  0.883913330000000,  0.781938670000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.125092190000000,  0.750000000000000,  0.374917340000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.625092190000000,  0.750000000000000,  0.125082660000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.374907810000000,  0.250000000000000,  0.874917340000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.874907810000000,  0.250000000000000,  0.625082660000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.165937038466351,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.093943510979601,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.142957042872497 ] # c*unit_cell:  lattice:  - [     6.026382110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.644694769999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.995108320000000 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.730217280000000,  0.750000000000000,  0.848385850000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 2    coordinates: [  0.230217280000000,  0.750000000000000,  0.651614150000000 ]    mass: 207.200000    reduced_to: 2  - symbol: Pb # 3    coordinates: [  0.769782720000000,  0.250000000000000,  0.348385850000000 ]    mass: 207.200000    reduced_to: 3  - symbol: Pb # 4    coordinates: [  0.269782720000000,  0.250000000000000,  0.151614150000000 ]    mass: 207.200000    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.767841150000000,  0.586072100000000,  0.388310780000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.267841150000000,  0.913927900000000,  0.111689220000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.732158850000000,  0.413927900000000,  0.888310780000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.232158850000000,  0.086072100000000,  0.611689220000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.232158850000000,  0.413927900000000,  0.611689220000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.732158850000000,  0.086072100000000,  0.888310780000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.267841150000000,  0.586072100000000,  0.111689220000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.767841150000000,  0.913927900000000,  0.388310780000000 ]    mass: 39.098300    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.993429890000000,  0.616086670000000,  0.781938670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.493429890000000,  0.883913330000000,  0.718061330000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.506570110000000,  0.383913330000000,  0.281938670000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.006570110000000,  0.116086670000000,  0.218061330000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.006570110000000,  0.383913330000000,  0.218061330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.506570110000000,  0.116086670000000,  0.281938670000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.493429890000000,  0.616086670000000,  0.718061330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.993429890000000,  0.883913330000000,  0.781938670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.125092190000000,  0.750000000000000,  0.374917340000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.625092190000000,  0.750000000000000,  0.125082660000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.374907810000000,  0.250000000000000,  0.874917340000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.874907810000000,  0.250000000000000,  0.625082660000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [    12.052764220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.644694769999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.990216640000000 ] # c  points:  - symbol: Pb # 1    coordinates: [  0.365108640000000,  0.750000000000000,  0.424192925000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 2    coordinates: [  0.865108640000000,  0.750000000000000,  0.424192925000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 3    coordinates: [  0.365108640000000,  0.750000000000000,  0.924192925000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 4    coordinates: [  0.865108640000000,  0.750000000000000,  0.924192925000000 ]    mass: 207.200000    reduced_to: 1  - symbol: Pb # 5    coordinates: [  0.115108640000000,  0.750000000000000,  0.325807075000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 6    coordinates: [  0.615108640000000,  0.750000000000000,  0.325807075000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 7    coordinates: [  0.115108640000000,  0.750000000000000,  0.825807075000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 8    coordinates: [  0.615108640000000,  0.750000000000000,  0.825807075000000 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 9    coordinates: [  0.384891360000000,  0.250000000000000,  0.174192925000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.884891360000000,  0.250000000000000,  0.174192925000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 11    coordinates: [  0.384891360000000,  0.250000000000000,  0.674192925000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 12    coordinates: [  0.884891360000000,  0.250000000000000,  0.674192925000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 13    coordinates: [  0.134891360000000,  0.250000000000000,  0.075807075000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.634891360000000,  0.250000000000000,  0.075807075000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 15    coordinates: [  0.134891360000000,  0.250000000000000,  0.575807075000000 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 16    coordinates: [  0.634891360000000,  0.250000000000000,  0.575807075000000 ]    mass: 207.200000    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.383920575000000,  0.586072100000000,  0.194155390000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.883920575000000,  0.586072100000000,  0.194155390000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.383920575000000,  0.586072100000000,  0.694155390000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.883920575000000,  0.586072100000000,  0.694155390000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.133920575000000,  0.913927900000000,  0.055844610000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.633920575000000,  0.913927900000000,  0.055844610000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.133920575000000,  0.913927900000000,  0.555844610000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.633920575000000,  0.913927900000000,  0.555844610000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.366079425000000,  0.413927900000000,  0.444155390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.866079425000000,  0.413927900000000,  0.444155390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.366079425000000,  0.413927900000000,  0.944155390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.866079425000000,  0.413927900000000,  0.944155390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.116079425000000,  0.086072100000000,  0.305844610000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.616079425000000,  0.086072100000000,  0.305844610000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.116079425000000,  0.086072100000000,  0.805844610000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 32    coordinates: [  0.616079425000000,  0.086072100000000,  0.805844610000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 33    coordinates: [  0.116079425000000,  0.413927900000000,  0.305844610000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.616079425000000,  0.413927900000000,  0.305844610000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 35    coordinates: [  0.116079425000000,  0.413927900000000,  0.805844610000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.616079425000000,  0.413927900000000,  0.805844610000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 37    coordinates: [  0.366079425000000,  0.086072100000000,  0.444155390000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.866079425000000,  0.086072100000000,  0.444155390000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.366079425000000,  0.086072100000000,  0.944155390000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.866079425000000,  0.086072100000000,  0.944155390000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.133920575000000,  0.586072100000000,  0.055844610000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.633920575000000,  0.586072100000000,  0.055844610000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 43    coordinates: [  0.133920575000000,  0.586072100000000,  0.555844610000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 44    coordinates: [  0.633920575000000,  0.586072100000000,  0.555844610000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 45    coordinates: [  0.383920575000000,  0.913927900000000,  0.194155390000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.883920575000000,  0.913927900000000,  0.194155390000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 47    coordinates: [  0.383920575000000,  0.913927900000000,  0.694155390000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 48    coordinates: [  0.883920575000000,  0.913927900000000,  0.694155390000000 ]    mass: 39.098300    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.496714945000000,  0.616086670000000,  0.390969335000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.996714945000000,  0.616086670000000,  0.390969335000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.496714945000000,  0.616086670000000,  0.890969335000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.996714945000000,  0.616086670000000,  0.890969335000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.246714945000000,  0.883913330000000,  0.359030665000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.746714945000000,  0.883913330000000,  0.359030665000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.246714945000000,  0.883913330000000,  0.859030665000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.746714945000000,  0.883913330000000,  0.859030665000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.253285055000000,  0.383913330000000,  0.140969335000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.753285055000000,  0.383913330000000,  0.140969335000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.253285055000000,  0.383913330000000,  0.640969335000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.753285055000000,  0.383913330000000,  0.640969335000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.003285055000000,  0.116086670000000,  0.109030665000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.503285055000000,  0.116086670000000,  0.109030665000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.003285055000000,  0.116086670000000,  0.609030665000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.503285055000000,  0.116086670000000,  0.609030665000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.003285055000000,  0.383913330000000,  0.109030665000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.503285055000000,  0.383913330000000,  0.109030665000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.003285055000000,  0.383913330000000,  0.609030665000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.503285055000000,  0.383913330000000,  0.609030665000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.253285055000000,  0.116086670000000,  0.140969335000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.753285055000000,  0.116086670000000,  0.140969335000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.253285055000000,  0.116086670000000,  0.640969335000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.753285055000000,  0.116086670000000,  0.640969335000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.246714945000000,  0.616086670000000,  0.359030665000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.746714945000000,  0.616086670000000,  0.359030665000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.246714945000000,  0.616086670000000,  0.859030665000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.746714945000000,  0.616086670000000,  0.859030665000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.496714945000000,  0.883913330000000,  0.390969335000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.996714945000000,  0.883913330000000,  0.390969335000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.496714945000000,  0.883913330000000,  0.890969335000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.996714945000000,  0.883913330000000,  0.890969335000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 81    coordinates: [  0.062546095000000,  0.750000000000000,  0.187458670000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.562546095000000,  0.750000000000000,  0.187458670000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.062546095000000,  0.750000000000000,  0.687458670000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.562546095000000,  0.750000000000000,  0.687458670000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.312546095000000,  0.750000000000000,  0.062541330000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.812546095000000,  0.750000000000000,  0.062541330000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.312546095000000,  0.750000000000000,  0.562541330000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.812546095000000,  0.750000000000000,  0.562541330000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.187453905000000,  0.250000000000000,  0.437458670000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.687453905000000,  0.250000000000000,  0.437458670000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.187453905000000,  0.250000000000000,  0.937458670000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.687453905000000,  0.250000000000000,  0.937458670000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.437453905000000,  0.250000000000000,  0.312541330000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.937453905000000,  0.250000000000000,  0.312541330000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.437453905000000,  0.250000000000000,  0.812541330000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.937453905000000,  0.250000000000000,  0.812541330000000 ]    mass: 15.999400    reduced_to: 93born_effective_charge:- # 1 (Pb)  - [  4.509581640000000,  0.000000000000000,  0.470797290000000 ]  - [  0.000000000000000,  2.093124340000000,  0.000000000000000 ]  - [ -0.095903460000000,  0.000000000000000,  2.803643210000000 ]- # 2 (Pb)  - [  4.509581640000000,  0.000000000000000, -0.470797290000000 ]  - [  0.000000000000000,  2.093124340000000,  0.000000000000000 ]  - [  0.095903460000000,  0.000000000000000,  2.803643210000000 ]- # 3 (Pb)  - [  4.509581640000000,  0.000000000000000, -0.470797290000000 ]  - [  0.000000000000000,  2.093124340000000,  0.000000000000000 ]  - [  0.095903460000000,  0.000000000000000,  2.803643210000000 ]- # 4 (Pb)  - [  4.509581640000000,  0.000000000000000,  0.470797290000000 ]  - [  0.000000000000000,  2.093124340000000,  0.000000000000000 ]  - [ -0.095903460000000,  0.000000000000000,  2.803643210000000 ]- # 5 (K)  - [  1.116947650000000,  0.058679550000000, -0.096725060000000 ]  - [  0.052136880000000,  1.295113240000000,  0.162433760000000 ]  - [  0.134011560000000,  0.046149230000000,  1.195223210000000 ]- # 6 (K)  - [  1.116947650000000, -0.058679550000000,  0.096725060000000 ]  - [ -0.052136880000000,  1.295113240000000,  0.162433760000000 ]  - [ -0.134011560000000,  0.046149230000000,  1.195223210000000 ]- # 7 (K)  - [  1.116947650000000,  0.058679550000000,  0.096725060000000 ]  - [  0.052136880000000,  1.295113240000000, -0.162433760000000 ]  - [ -0.134011560000000, -0.046149230000000,  1.195223210000000 ]- # 8 (K)  - [  1.116947650000000, -0.058679550000000, -0.096725060000000 ]  - [ -0.052136880000000,  1.295113240000000, -0.162433760000000 ]  - [  0.134011560000000, -0.046149230000000,  1.195223210000000 ]- # 9 (K)  - [  1.116947650000000,  0.058679550000000, -0.096725060000000 ]  - [  0.052136880000000,  1.295113240000000,  0.162433760000000 ]  - [  0.134011560000000,  0.046149230000000,  1.195223210000000 ]- # 10 (K)  - [  1.116947650000000, -0.058679550000000,  0.096725060000000 ]  - [ -0.052136880000000,  1.295113240000000,  0.162433760000000 ]  - [ -0.134011560000000,  0.046149230000000,  1.195223210000000 ]- # 11 (K)  - [  1.116947650000000,  0.058679550000000,  0.096725060000000 ]  - [  0.052136880000000,  1.295113240000000, -0.162433760000000 ]  - [ -0.134011560000000, -0.046149230000000,  1.195223210000000 ]- # 12 (K)  - [  1.116947650000000, -0.058679550000000, -0.096725060000000 ]  - [ -0.052136880000000,  1.295113240000000, -0.162433760000000 ]  - [  0.134011560000000, -0.046149230000000,  1.195223210000000 ]- # 13 (O)  - [ -2.592709910000000,  0.054894730000000,  0.506316830000000 ]  - [  0.059992760000000, -1.647657140000000,  0.097233890000000 ]  - [  0.329475990000000,  0.104704980000000, -1.438704240000000 ]- # 14 (O)  - [ -2.592709910000000, -0.054894730000000, -0.506316830000000 ]  - [ -0.059992760000000, -1.647657140000000,  0.097233890000000 ]  - [ -0.329475990000000,  0.104704980000000, -1.438704240000000 ]- # 15 (O)  - [ -2.592709910000000,  0.054894730000000, -0.506316830000000 ]  - [  0.059992760000000, -1.647657140000000, -0.097233890000000 ]  - [ -0.329475990000000, -0.104704980000000, -1.438704240000000 ]- # 16 (O)  - [ -2.592709910000000, -0.054894730000000,  0.506316830000000 ]  - [ -0.059992760000000, -1.647657140000000, -0.097233890000000 ]  - [  0.329475990000000, -0.104704980000000, -1.438704240000000 ]- # 17 (O)  - [ -2.592709910000000,  0.054894730000000,  0.506316830000000 ]  - [  0.059992760000000, -1.647657140000000,  0.097233890000000 ]  - [  0.329475990000000,  0.104704980000000, -1.438704240000000 ]- # 18 (O)  - [ -2.592709910000000, -0.054894730000000, -0.506316830000000 ]  - [ -0.059992760000000, -1.647657140000000,  0.097233890000000 ]  - [ -0.329475990000000,  0.104704980000000, -1.438704240000000 ]- # 19 (O)  - [ -2.592709910000000,  0.054894730000000, -0.506316830000000 ]  - [  0.059992760000000, -1.647657140000000, -0.097233890000000 ]  - [ -0.329475990000000, -0.104704980000000, -1.438704240000000 ]- # 20 (O)  - [ -2.592709910000000, -0.054894730000000,  0.506316830000000 ]  - [ -0.059992760000000, -1.647657140000000, -0.097233890000000 ]  - [  0.329475990000000, -0.104704980000000, -1.438704240000000 ]- # 21 (O)  - [ -1.558057110000000,  0.000000000000000,  0.168183110000000 ]  - [  0.000000000000000, -1.388036550000000,  0.000000000000000 ]  - [ -0.143794540000000,  0.000000000000000, -2.316681160000000 ]- # 22 (O)  - [ -1.558057110000000,  0.000000000000000, -0.168183110000000 ]  - [  0.000000000000000, -1.388036550000000,  0.000000000000000 ]  - [  0.143794540000000,  0.000000000000000, -2.316681160000000 ]- # 23 (O)  - [ -1.558057110000000,  0.000000000000000, -0.168183110000000 ]  - [  0.000000000000000, -1.388036550000000,  0.000000000000000 ]  - [  0.143794540000000,  0.000000000000000, -2.316681160000000 ]- # 24 (O)  - [ -1.558057110000000,  0.000000000000000,  0.168183110000000 ]  - [  0.000000000000000, -1.388036550000000,  0.000000000000000 ]  - [ -0.143794540000000,  0.000000000000000, -2.316681160000000 ]dielectric_constant:  - [  4.664237790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.279342150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.522299880000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2243116300000000,  0.0000000000000000,  0.0452307600000000 ]  - [   0.0109281400000000,  0.0000000000000000,  0.0024280600000000 ]  - [  -0.0044098700000000,  0.0000000000000000,  0.0006756500000000 ]  - [  -0.0015574000000000,  0.0000000000000000,  0.0010876700000000 ]  - [   0.0412036500000000,  0.0000000000000000,  0.0138306100000000 ]  - [   0.0416880500000000,  0.0000000000000000, -0.0228066300000000 ]  - [  -0.0027984500000000,  0.0000000000000000, -0.0021053500000000 ]  - [  -0.0028021800000000,  0.0000000000000000,  0.0002048400000000 ]  - [   0.0000101000000000,  0.0000000000000000,  0.0002095800000000 ]  - [   0.0052432400000000,  0.0000000000000000,  0.0014343400000000 ]  - [   0.0000117400000000,  0.0000000000000000,  0.0015592300000000 ]  - [   0.0052422200000000,  0.0000000000000000,  0.0006918600000000 ]  - [   0.0029706100000000,  0.0000000000000000, -0.0005720400000000 ]  - [   0.0032510500000000,  0.0000000000000000, -0.0014913600000000 ]  - [   0.0033294400000000,  0.0000000000000000, -0.0023495100000000 ]  - [   0.0032136000000000,  0.0000000000000000,  0.0006218400000000 ]  - [  -0.0049065600000000, -0.0008631400000000, -0.0009765200000000 ]  - [   0.0020145800000000,  0.0002726200000000, -0.0002613300000000 ]  - [  -0.0012920800000000,  0.0000045300000000,  0.0001753700000000 ]  - [   0.0007638700000000, -0.0000680000000000, -0.0001579900000000 ]  - [  -0.0001502900000000, -0.0004721700000000,  0.0013264900000000 ]  - [   0.0003706100000000,  0.0007511500000000, -0.0009459200000000 ]  - [   0.0041022000000000, -0.0031271700000000, -0.0045156700000000 ]  - [   0.0031095700000000,  0.0021175800000000,  0.0038393100000000 ]  - [  -0.0050021200000000, -0.0001054700000000, -0.0000926400000000 ]  - [   0.0015485600000000,  0.0000635900000000, -0.0000649300000000 ]  - [  -0.0003519300000000,  0.0000882500000000, -0.0002217000000000 ]  - [   0.0003172100000000,  0.0001031900000000, -0.0001263300000000 ]  - [   0.0013079100000000, -0.0023988300000000,  0.0008036800000000 ]  - [   0.0010309100000000,  0.0022584300000000, -0.0009737600000000 ]  - [   0.0000831300000000, -0.0001942300000000, -0.0000154000000000 ]  - [  -0.0000898600000000, -0.0000293300000000,  0.0002651500000000 ]  - [   0.0013079100000000,  0.0023988300000000,  0.0008036800000000 ]  - [   0.0010309100000000, -0.0022584300000000, -0.0009737600000000 ]  - [   0.0000831300000000,  0.0001942300000000, -0.0000154000000000 ]  - [  -0.0000898600000000,  0.0000293300000000,  0.0002651500000000 ]  - [  -0.0050021200000000,  0.0001054700000000, -0.0000926400000000 ]  - [   0.0015485600000000, -0.0000635900000000, -0.0000649300000000 ]  - [  -0.0003519300000000, -0.0000882500000000, -0.0002217000000000 ]  - [   0.0003172100000000, -0.0001031900000000, -0.0001263300000000 ]  - [  -0.0001502900000000,  0.0004721700000000,  0.0013264900000000 ]  - [   0.0003706100000000, -0.0007511500000000, -0.0009459200000000 ]  - [   0.0041022000000000,  0.0031271700000000, -0.0045156700000000 ]  - [   0.0031095700000000, -0.0021175800000000,  0.0038393100000000 ]  - [  -0.0049065600000000,  0.0008631400000000, -0.0009765200000000 ]  - [   0.0020145800000000, -0.0002726200000000, -0.0002613300000000 ]  - [  -0.0012920800000000, -0.0000045300000000,  0.0001753700000000 ]  - [   0.0007638700000000,  0.0000680000000000, -0.0001579900000000 ]  - [   0.0396363700000000, -0.0258840600000000, -0.0088136800000000 ]  - [  -0.0076084300000000, -0.0015947000000000,  0.0001700700000000 ]  - [   0.0017230600000000, -0.0005959800000000, -0.0016022200000000 ]  - [   0.0003209500000000, -0.0006768800000000, -0.0014438800000000 ]  - [   0.0274278000000000, -0.0162078900000000,  0.0117211600000000 ]  - [  -0.0079834300000000, -0.0008081400000000,  0.0003746800000000 ]  - [   0.0012893800000000,  0.0006216000000000,  0.0018721700000000 ]  - [   0.0005490600000000,  0.0007197200000000,  0.0014462000000000 ]  - [   0.0001069200000000, -0.0000071100000000, -0.0021402900000000 ]  - [  -0.0020463300000000,  0.0010437900000000, -0.0012142300000000 ]  - [   0.0000101100000000, -0.0000784300000000, -0.0009389000000000 ]  - [  -0.0020757000000000,  0.0010511800000000, -0.0021855900000000 ]  - [  -0.0015824900000000, -0.0003034500000000,  0.0012479700000000 ]  - [  -0.0003868000000000, -0.0011376900000000,  0.0020911200000000 ]  - [  -0.0020900400000000, -0.0000939700000000,  0.0021706100000000 ]  - [   0.0001441900000000, -0.0015143300000000,  0.0004354100000000 ]  - [  -0.0015824900000000,  0.0003034500000000,  0.0012479700000000 ]  - [  -0.0003868000000000,  0.0011376900000000,  0.0020911200000000 ]  - [  -0.0020900400000000,  0.0000939700000000,  0.0021706100000000 ]  - [   0.0001441900000000,  0.0015143300000000,  0.0004354100000000 ]  - [   0.0001069200000000,  0.0000071100000000, -0.0021402900000000 ]  - [  -0.0020463300000000, -0.0010437900000000, -0.0012142300000000 ]  - [   0.0000101100000000,  0.0000784300000000, -0.0009389000000000 ]  - [  -0.0020757000000000, -0.0010511800000000, -0.0021855900000000 ]  - [   0.0274278000000000,  0.0162078900000000,  0.0117211600000000 ]  - [  -0.0079834300000000,  0.0008081400000000,  0.0003746800000000 ]  - [   0.0012893800000000, -0.0006216000000000,  0.0018721700000000 ]  - [   0.0005490600000000, -0.0007197200000000,  0.0014462000000000 ]  - [   0.0396363700000000,  0.0258840600000000, -0.0088136800000000 ]  - [  -0.0076084300000000,  0.0015947000000000,  0.0001700700000000 ]  - [   0.0017230600000000,  0.0005959800000000, -0.0016022200000000 ]  - [   0.0003209500000000,  0.0006768800000000, -0.0014438800000000 ]  - [  -0.0038554800000000,  0.0000000000000000, -0.0054260500000000 ]  - [  -0.0010356500000000,  0.0000000000000000,  0.0077046200000000 ]  - [  -0.0000928300000000,  0.0000000000000000,  0.0008216500000000 ]  - [   0.0008139900000000,  0.0000000000000000, -0.0034080700000000 ]  - [   0.0019061500000000,  0.0000000000000000,  0.0005848200000000 ]  - [  -0.0010968900000000,  0.0000000000000000,  0.0008574200000000 ]  - [   0.0274927800000000,  0.0000000000000000, -0.0426042900000000 ]  - [  -0.0028616000000000,  0.0000000000000000,  0.0002070900000000 ]  - [   0.0002024000000000,  0.0000000000000000,  0.0004102900000000 ]  - [  -0.0011485000000000,  0.0000000000000000, -0.0020604300000000 ]  - [  -0.0002861400000000,  0.0000000000000000, -0.0009844100000000 ]  - [  -0.0005525200000000,  0.0000000000000000, -0.0005961900000000 ]  - [   0.0015188100000000,  0.0000000000000000,  0.0012553100000000 ]  - [  -0.0020861000000000,  0.0000000000000000,  0.0006446200000000 ]  - [   0.0001610500000000,  0.0000000000000000,  0.0005327400000000 ]  - [  -0.0008724500000000,  0.0000000000000000,  0.0009144700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.2168421200000000,  0.0000000000000000, -0.0405407800000000 ]  - [  -0.0167670900000000,  0.0000000000000000, -0.0004001100000000 ]  - [  -0.0014180300000000,  0.0000000000000000,  0.0013505800000000 ]  - [  -0.0042719400000000,  0.0000000000000000,  0.0009367900000000 ]  - [  -0.0474859300000000,  0.0000000000000000, -0.0161794000000000 ]  - [  -0.0470073000000000,  0.0000000000000000,  0.0204807200000000 ]  - [  -0.0030215900000000,  0.0000000000000000,  0.0000910000000000 ]  - [  -0.0030248000000000,  0.0000000000000000, -0.0022234100000000 ]  - [   0.0058135000000000,  0.0000000000000000,  0.0018210400000000 ]  - [   0.0005844700000000,  0.0000000000000000,  0.0005901600000000 ]  - [   0.0058164200000000,  0.0000000000000000,  0.0004663000000000 ]  - [   0.0005827100000000,  0.0000000000000000,  0.0013364200000000 ]  - [   0.0028617700000000,  0.0000000000000000, -0.0014497400000000 ]  - [   0.0025756000000000,  0.0000000000000000, -0.0005322200000000 ]  - [   0.0025046700000000,  0.0000000000000000,  0.0003230900000000 ]  - [   0.0026072200000000,  0.0000000000000000, -0.0026506100000000 ]  - [   0.0049193300000000,  0.0006939500000000,  0.0007100300000000 ]  - [  -0.0019920400000000, -0.0004501900000000, -0.0000231500000000 ]  - [   0.0013143900000000, -0.0001804800000000, -0.0004631300000000 ]  - [  -0.0007439000000000, -0.0001087500000000, -0.0001206400000000 ]  - [   0.0001720500000000,  0.0006489400000000, -0.0010439400000000 ]  - [  -0.0003495300000000, -0.0005724900000000,  0.0012255500000000 ]  - [  -0.0041069400000000,  0.0033447600000000,  0.0048327200000000 ]  - [  -0.0030725400000000, -0.0019198300000000, -0.0035413900000000 ]  - [   0.0049838400000000,  0.0003211700000000, -0.0001908700000000 ]  - [  -0.0015713100000000,  0.0001068500000000, -0.0002168200000000 ]  - [   0.0003298800000000,  0.0000865800000000, -0.0000587200000000 ]  - [  -0.0003379800000000,  0.0000714200000000, -0.0001536500000000 ]  - [  -0.0013295000000000,  0.0022288200000000, -0.0005288000000000 ]  - [  -0.0010507100000000, -0.0024271900000000,  0.0012541100000000 ]  - [  -0.0001027800000000,  0.0000199200000000,  0.0002989300000000 ]  - [   0.0000679900000000, -0.0001456000000000,  0.0000160200000000 ]  - [  -0.0013295000000000, -0.0022288200000000, -0.0005288000000000 ]  - [  -0.0010507100000000,  0.0024271900000000,  0.0012541100000000 ]  - [  -0.0001027800000000, -0.0000199200000000,  0.0002989300000000 ]  - [   0.0000679900000000,  0.0001456000000000,  0.0000160200000000 ]  - [   0.0049838400000000, -0.0003211700000000, -0.0001908700000000 ]  - [  -0.0015713100000000, -0.0001068500000000, -0.0002168200000000 ]  - [   0.0003298800000000, -0.0000865800000000, -0.0000587200000000 ]  - [  -0.0003379800000000, -0.0000714200000000, -0.0001536500000000 ]  - [   0.0001720500000000, -0.0006489400000000, -0.0010439400000000 ]  - [  -0.0003495300000000,  0.0005724900000000,  0.0012255500000000 ]  - [  -0.0041069400000000, -0.0033447600000000,  0.0048327200000000 ]  - [  -0.0030725400000000,  0.0019198300000000, -0.0035413900000000 ]  - [   0.0049193300000000, -0.0006939500000000,  0.0007100300000000 ]  - [  -0.0019920400000000,  0.0004501900000000, -0.0000231500000000 ]  - [   0.0013143900000000,  0.0001804800000000, -0.0004631300000000 ]  - [  -0.0007439000000000,  0.0001087500000000, -0.0001206400000000 ]  - [  -0.0362271600000000,  0.0229447500000000,  0.0051217200000000 ]  - [   0.0095624000000000,  0.0002667500000000, -0.0033087800000000 ]  - [   0.0002289100000000, -0.0007291200000000, -0.0015491700000000 ]  - [   0.0016300500000000, -0.0006501600000000, -0.0017093700000000 ]  - [  -0.0263089600000000,  0.0186205800000000, -0.0092880100000000 ]  - [   0.0099473500000000,  0.0021332100000000,  0.0027759400000000 ]  - [   0.0006558500000000,  0.0007040800000000,  0.0012771400000000 ]  - [   0.0014045900000000,  0.0006063100000000,  0.0017043400000000 ]  - [  -0.0020618800000000,  0.0013323900000000, -0.0010141000000000 ]  - [   0.0001001200000000,  0.0002839100000000, -0.0019364200000000 ]  - [  -0.0019657000000000,  0.0014049000000000, -0.0022110100000000 ]  - [   0.0001260100000000,  0.0002795800000000, -0.0009657500000000 ]  - [  -0.0003692700000000, -0.0010258100000000,  0.0019015100000000 ]  - [  -0.0015630400000000, -0.0001909800000000,  0.0010574200000000 ]  - [   0.0001383200000000, -0.0012384000000000,  0.0009791100000000 ]  - 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