# Fileset

[phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/91b1857f-77b6-4b69-a228-31201dd0429c/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

[First-principles lattice thermal conductivity calculation for PbBrCl / Pnma (62) / materials id 22997](https://mdr.nims.go.jp/datasets/118fa954-eca3-4f0b-a5ec-06cc9625fa07)

## Fulltext

phonopy:  version: "2.44.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.691578749999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.519177309999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.116718610000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.858591869602538,  0.750000000000000,  0.068908419445295 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.641408130397462,  0.250000000000000,  0.568908419445295 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.358591869602538,  0.750000000000000,  0.431091580554705 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.141408130397462,  0.250000000000000,  0.931091580554705 ]    mass: 35.453000  - symbol: Br # 5    coordinates: [  0.971885678919543,  0.750000000000000,  0.668023622064612 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.528114321080457,  0.250000000000000,  0.168023622064612 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.471885678919543,  0.750000000000000,  0.831976377935388 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.028114321080457,  0.250000000000000,  0.331976377935388 ]    mass: 79.904000  - symbol: Pb # 9    coordinates: [  0.252724205549619,  0.250000000000000,  0.607051313172095 ]    mass: 207.200000  - symbol: Pb # 10    coordinates: [  0.747275794450381,  0.750000000000000,  0.392948686827905 ]    mass: 207.200000  - symbol: Pb # 11    coordinates: [  0.752724205549619,  0.250000000000000,  0.892948686827905 ]    mass: 207.200000  - symbol: Pb # 12    coordinates: [  0.247275794450381,  0.750000000000000,  0.107051313172095 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.130012320292502,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.221279213317700,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.109688588929696 ] # c*unit_cell:  lattice:  - [     7.691578749999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.519177309999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.116718610000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.858591869602538,  0.750000000000000,  0.068908419445295 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.641408130397462,  0.250000000000000,  0.568908419445295 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.358591869602538,  0.750000000000000,  0.431091580554705 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.141408130397462,  0.250000000000000,  0.931091580554705 ]    mass: 35.453000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.971885678919543,  0.750000000000000,  0.668023622064612 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.528114321080457,  0.250000000000000,  0.168023622064612 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.471885678919543,  0.750000000000000,  0.831976377935388 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.028114321080457,  0.250000000000000,  0.331976377935388 ]    mass: 79.904000    reduced_to: 8  - symbol: Pb # 9    coordinates: [  0.252724205549619,  0.250000000000000,  0.607051313172095 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.747275794450381,  0.750000000000000,  0.392948686827905 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.752724205549619,  0.250000000000000,  0.892948686827905 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.247275794450381,  0.750000000000000,  0.107051313172095 ]    mass: 207.200000    reduced_to: 12supercell:  lattice:  - [    15.383157499999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.557531929999994,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.233437219999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.429295934801269,  0.250000000000000,  0.034454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.929295934801269,  0.250000000000000,  0.034454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.429295934801269,  0.583333333333333,  0.034454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.929295934801269,  0.583333333333333,  0.034454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.429295934801269,  0.916666666666667,  0.034454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.929295934801269,  0.916666666666667,  0.034454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.429295934801269,  0.250000000000000,  0.534454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.929295934801269,  0.250000000000000,  0.534454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.429295934801269,  0.583333333333333,  0.534454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 10    coordinates: [  0.929295934801269,  0.583333333333333,  0.534454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 11    coordinates: [  0.429295934801269,  0.916666666666667,  0.534454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 12    coordinates: [  0.929295934801269,  0.916666666666667,  0.534454209722647 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 13    coordinates: [  0.320704065198731,  0.083333333333333,  0.284454209722648 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.820704065198731,  0.083333333333333,  0.284454209722648 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.320704065198731,  0.416666666666667,  0.284454209722648 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 16    coordinates: [  0.820704065198731,  0.416666666666667,  0.284454209722648 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.320704065198731,  0.750000000000000,  0.284454209722648 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 18    coordinates: [  0.820704065198731,  0.750000000000000,  0.284454209722648 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 19    coordinates: [  0.320704065198731,  0.083333333333333,  0.784454209722647 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 20    coordinates: [  0.820704065198731,  0.083333333333333,  0.784454209722647 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 21    coordinates: [  0.320704065198731,  0.416666666666667,  0.784454209722647 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 22    coordinates: [  0.820704065198731,  0.416666666666667,  0.784454209722647 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 23    coordinates: [  0.320704065198731,  0.750000000000000,  0.784454209722647 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 24    coordinates: [  0.820704065198731,  0.750000000000000,  0.784454209722647 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 25    coordinates: [  0.179295934801269,  0.250000000000000,  0.215545790277352 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.679295934801269,  0.250000000000000,  0.215545790277352 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.179295934801269,  0.583333333333333,  0.215545790277352 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.679295934801269,  0.583333333333333,  0.215545790277352 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 29    coordinates: [  0.179295934801269,  0.916666666666667,  0.215545790277352 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 30    coordinates: [  0.679295934801269,  0.916666666666667,  0.215545790277352 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 31    coordinates: [  0.179295934801269,  0.250000000000000,  0.715545790277353 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 32    coordinates: [  0.679295934801269,  0.250000000000000,  0.715545790277353 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 33    coordinates: [  0.179295934801269,  0.583333333333333,  0.715545790277353 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 34    coordinates: [  0.679295934801269,  0.583333333333333,  0.715545790277353 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 35    coordinates: [  0.179295934801269,  0.916666666666667,  0.715545790277353 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 36    coordinates: [  0.679295934801269,  0.916666666666667,  0.715545790277353 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 37    coordinates: [  0.070704065198731,  0.083333333333333,  0.465545790277352 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.570704065198731,  0.083333333333333,  0.465545790277352 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.070704065198731,  0.416666666666667,  0.465545790277352 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.570704065198731,  0.416666666666667,  0.465545790277352 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.070704065198731,  0.750000000000000,  0.465545790277352 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 42    coordinates: [  0.570704065198731,  0.750000000000000,  0.465545790277352 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 43    coordinates: [  0.070704065198731,  0.083333333333333,  0.965545790277353 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 44    coordinates: [  0.570704065198731,  0.083333333333333,  0.965545790277353 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 45    coordinates: [  0.070704065198731,  0.416666666666667,  0.965545790277353 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 46    coordinates: [  0.570704065198731,  0.416666666666667,  0.965545790277353 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 47    coordinates: [  0.070704065198731,  0.750000000000000,  0.965545790277353 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 48    coordinates: [  0.570704065198731,  0.750000000000000,  0.965545790277353 ]    mass: 35.453000    reduced_to: 37  - symbol: Br # 49    coordinates: [  0.485942839459772,  0.250000000000000,  0.334011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.985942839459772,  0.250000000000000,  0.334011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.485942839459772,  0.583333333333333,  0.334011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.985942839459772,  0.583333333333333,  0.334011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.485942839459772,  0.916666666666667,  0.334011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.985942839459772,  0.916666666666667,  0.334011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.485942839459772,  0.250000000000000,  0.834011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.985942839459772,  0.250000000000000,  0.834011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 57    coordinates: [  0.485942839459772,  0.583333333333333,  0.834011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 58    coordinates: [  0.985942839459772,  0.583333333333333,  0.834011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 59    coordinates: [  0.485942839459772,  0.916666666666667,  0.834011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 60    coordinates: [  0.985942839459772,  0.916666666666667,  0.834011811032306 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 61    coordinates: [  0.264057160540228,  0.083333333333333,  0.084011811032306 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.764057160540228,  0.083333333333333,  0.084011811032306 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.264057160540228,  0.416666666666667,  0.084011811032306 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.764057160540228,  0.416666666666667,  0.084011811032306 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.264057160540228,  0.750000000000000,  0.084011811032306 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.764057160540228,  0.750000000000000,  0.084011811032306 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.264057160540228,  0.083333333333333,  0.584011811032306 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 68    coordinates: [  0.764057160540228,  0.083333333333333,  0.584011811032306 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 69    coordinates: [  0.264057160540228,  0.416666666666667,  0.584011811032306 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 70    coordinates: [  0.764057160540228,  0.416666666666667,  0.584011811032306 ]    mass: 79.904000    reduced_to: 61  - 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symbol: Br # 95    coordinates: [  0.014057160540228,  0.750000000000000,  0.665988188967694 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 96    coordinates: [  0.514057160540229,  0.750000000000000,  0.665988188967694 ]    mass: 79.904000    reduced_to: 85  - symbol: Pb # 97    coordinates: [  0.126362102774809,  0.083333333333333,  0.303525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 98    coordinates: [  0.626362102774810,  0.083333333333333,  0.303525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 99    coordinates: [  0.126362102774809,  0.416666666666667,  0.303525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 100    coordinates: [  0.626362102774810,  0.416666666666667,  0.303525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 101    coordinates: [  0.126362102774809,  0.750000000000000,  0.303525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 102    coordinates: [  0.626362102774810,  0.750000000000000,  0.303525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 103    coordinates: [  0.126362102774809,  0.083333333333333,  0.803525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 104    coordinates: [  0.626362102774810,  0.083333333333333,  0.803525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 105    coordinates: [  0.126362102774809,  0.416666666666667,  0.803525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 106    coordinates: [  0.626362102774810,  0.416666666666667,  0.803525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 107    coordinates: [  0.126362102774809,  0.750000000000000,  0.803525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 108    coordinates: [  0.626362102774810,  0.750000000000000,  0.803525656586048 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 109    coordinates: [  0.373637897225190,  0.250000000000000,  0.196474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 110    coordinates: [  0.873637897225190,  0.250000000000000,  0.196474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 111    coordinates: [  0.373637897225190,  0.583333333333333,  0.196474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 112    coordinates: [  0.873637897225190,  0.583333333333333,  0.196474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 113    coordinates: [  0.373637897225190,  0.916666666666667,  0.196474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 114    coordinates: [  0.873637897225190,  0.916666666666667,  0.196474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 115    coordinates: [  0.373637897225190,  0.250000000000000,  0.696474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 116    coordinates: [  0.873637897225190,  0.250000000000000,  0.696474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 117    coordinates: [  0.373637897225190,  0.583333333333333,  0.696474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 118    coordinates: [  0.873637897225190,  0.583333333333333,  0.696474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 119    coordinates: [  0.373637897225190,  0.916666666666667,  0.696474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 120    coordinates: [  0.873637897225190,  0.916666666666667,  0.696474343413953 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 121    coordinates: [  0.376362102774810,  0.083333333333333,  0.446474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 122    coordinates: [  0.876362102774810,  0.083333333333333,  0.446474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 123    coordinates: [  0.376362102774810,  0.416666666666667,  0.446474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 124    coordinates: [  0.876362102774810,  0.416666666666667,  0.446474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 125    coordinates: [  0.376362102774810,  0.750000000000000,  0.446474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 126    coordinates: [  0.876362102774810,  0.750000000000000,  0.446474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 127    coordinates: [  0.376362102774810,  0.083333333333333,  0.946474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 128    coordinates: [  0.876362102774810,  0.083333333333333,  0.946474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 129    coordinates: [  0.376362102774810,  0.416666666666667,  0.946474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 130    coordinates: [  0.876362102774810,  0.416666666666667,  0.946474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 131    coordinates: [  0.376362102774810,  0.750000000000000,  0.946474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 132    coordinates: [  0.876362102774810,  0.750000000000000,  0.946474343413952 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 133    coordinates: [  0.123637897225191,  0.250000000000000,  0.053525656586048 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 134    coordinates: [  0.623637897225190,  0.250000000000000,  0.053525656586048 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 135    coordinates: [  0.123637897225191,  0.583333333333333,  0.053525656586048 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 136    coordinates: [  0.623637897225190,  0.583333333333333,  0.053525656586048 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 137    coordinates: [  0.123637897225191,  0.916666666666667,  0.053525656586048 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 138    coordinates: [  0.623637897225190,  0.916666666666667,  0.053525656586048 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 139    coordinates: [  0.123637897225191,  0.250000000000000,  0.553525656586047 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 140    coordinates: [  0.623637897225190,  0.250000000000000,  0.553525656586047 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 141    coordinates: [  0.123637897225191,  0.583333333333333,  0.553525656586047 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 142    coordinates: [  0.623637897225190,  0.583333333333333,  0.553525656586047 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 143    coordinates: [  0.123637897225191,  0.916666666666667,  0.553525656586047 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 144    coordinates: [  0.623637897225190,  0.916666666666667,  0.553525656586047 ]    mass: 207.200000    reduced_to: 133nac:  born_effective_charge:  - # 1 (Cl)    - [ -1.876791690000000,  0.000000000000000, -0.386842200000000 ]    - [  0.000000000000000, -2.078148380000000,  0.000000000000000 ]    - [ -0.212106650000000,  0.000000000000000, -2.016450739999999 ]  - # 2 (Cl)    - [ -1.876791690000000,  0.000000000000000,  0.386842200000000 ]    - [  0.000000000000000, -2.078148380000000,  0.000000000000000 ]    - [  0.212106650000000,  0.000000000000000, -2.016450739999999 ]  - # 3 (Cl)    - [ -1.876791690000000,  0.000000000000000,  0.386842200000000 ]    - [  0.000000000000000, -2.078148380000000,  0.000000000000000 ]    - [  0.212106650000000,  0.000000000000000, -2.016450739999999 ]  - # 4 (Cl)    - [ -1.876791690000000,  0.000000000000000, -0.386842200000000 ]    - [  0.000000000000000, -2.078148380000000,  0.000000000000000 ]    - [ -0.212106650000000,  0.000000000000000, -2.016450739999999 ]  - # 5 (Br)    - [ -2.017737570000000,  0.000000000000000, -0.024263100000000 ]    - [  0.000000000000000, -1.959569700000000,  0.000000000000000 ]    - [  0.056286150000000,  0.000000000000000, -1.716220630000000 ]  - # 6 (Br)    - [ -2.017737570000000,  0.000000000000000,  0.024263100000000 ]    - [  0.000000000000000, -1.959569700000000,  0.000000000000000 ]    - [ -0.056286150000000,  0.000000000000000, -1.716220630000000 ]  - # 7 (Br)    - [ -2.017737570000000,  0.000000000000000,  0.024263100000000 ]    - [  0.000000000000000, -1.959569700000000,  0.000000000000000 ]    - [ -0.056286150000000,  0.000000000000000, -1.716220630000000 ]  - # 8 (Br)    - [ -2.017737570000000,  0.000000000000000, -0.024263100000000 ]    - [  0.000000000000000, -1.959569700000000,  0.000000000000000 ]    - [  0.056286150000000,  0.000000000000000, -1.716220630000000 ]  - # 9 (Pb)    - [  3.894529260000000,  0.000000000000000,  0.020898680000000 ]    - [  0.000000000000000,  4.037718079999999,  0.000000000000000 ]    - [ -0.006137990000000,  0.000000000000000,  3.732671370000000 ]  - # 10 (Pb)    - [  3.894529260000000,  0.000000000000000,  0.020898680000000 ]    - [  0.000000000000000,  4.037718079999999,  0.000000000000000 ]    - [ -0.006137990000000,  0.000000000000000,  3.732671370000000 ]  - # 11 (Pb)    - [  3.894529260000000,  0.000000000000000, -0.020898680000000 ]    - [  0.000000000000000,  4.037718079999999,  0.000000000000000 ]    - [  0.006137990000000,  0.000000000000000,  3.732671370000000 ]  - # 12 (Pb)    - [  3.894529260000000,  0.000000000000000, -0.020898680000000 ]    - [  0.000000000000000,  4.037718079999999,  0.000000000000000 ]    - [  0.006137990000000,  0.000000000000000,  3.732671370000000 ]  dielectric_constant:    - [  6.293759219999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  6.371658390000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.066874490000000 ]  unit_conversion_factor: 14.399652dataset:  displacements:  - # 1    - [    0.0078158389105324,    0.0050078735278560,   -0.0037193903873629 ]    - [   -0.0082133662425921,    0.0005993823209058,    0.0056728613413721 ]    - [   -0.0065970072070580,    0.0052425930460483,   -0.0053846739978898 ]    - [    0.0001494857472095,    0.0088110066197175,    0.0047269246195254 ]    - [    0.0018986225948574,   -0.0031311418611091,    0.0093054383501212 ]    - [    0.0065755470165574,   -0.0005561072557129,    0.0075135162309791 ]    - [   -0.0095067461528942,   -0.0028459229793817,    0.0012338962597634 ]    - [    0.0022949070252673,   -0.0042339846975918,    0.0087639474739376 ]    - [    0.0083372287922245,    0.0054808952506438,    0.0006711209410932 ]    - [    0.0078275183678100,   -0.0056248890782038,   -0.0026628141240991 ]    - [    0.0021753541041418,   -0.0039515151350030,   -0.0089248732573317 ]    - [   -0.0077704684472489,    0.0061627482348421,    0.0012807631725888 ]    - [   -0.0062690744385877,   -0.0033469061669311,    0.0070354050909102 ]    - [   -0.0059876978123004,   -0.0053784166981307,   -0.0059346532105796 ]    - [   -0.0014429224688061,    0.0085812727581876,   -0.0049274468641074 ]    - [    0.0008144018226819,   -0.0099531530264267,    0.0005210513446350 ]    - [   -0.0025495121951868,    0.0019018424685113,    0.0094806636261161 ]    - [    0.0082455938186280,    0.0049247726286564,    0.0027851027152047 ]    - [    0.0057675907387031,    0.0077618151709415,    0.0025473755755618 ]    - [    0.0059194299779961,   -0.0042255924851219,   -0.0068632876149322 ]    - [    0.0071325128293272,   -0.0054011397045416,   -0.0044670964430497 ]    - [    0.0042008212060535,   -0.0085228839251113,    0.0031166569900858 ]    - [   -0.0037009388693241,    0.0091995362720273,    0.0012928974689354 ]    - [    0.0058416694205089,    0.0081119314288704,    0.0002673328913451 ]    - [    0.0066486040619247,   -0.0014689852296325,    0.0073238068258850 ]    - [   -0.0005377614133771,    0.0069557148205628,   -0.0071644151189951 ]    - [    0.0005618152582640,    0.0099665191967256,    0.0005940191216474 ]    - [   -0.0012192915009091,   -0.0082516760002116,   -0.0055157203902431 ]    - [    0.0063483618107501,    0.0071365570611704,    0.0029610565061257 ]    - [    0.0075336677192064,    0.0041704243321806,    0.0050844283440858 ]    - [   -0.0081772555225484,   -0.0048232908488060,   -0.0031413941979282 ]    - [    0.0018205724467958,   -0.0074120172351338,    0.0064612318076391 ]    - [    0.0000199864460054,   -0.0088035573772123,   -0.0047430979378573 ]    - [    0.0035524899392022,    0.0084102422078051,   -0.0040801521096548 ]    - [    0.0054889072979216,   -0.0075696638370438,   -0.0035457137601581 ]    - [   -0.0047667281513800,    0.0037418819699103,    0.0079546603984144 ]    - [   -0.0091012628273714,   -0.0026193941842023,    0.0032102630818789 ]    - [   -0.0095241677191421,    0.0024684577393689,    0.0017880004604587 ]    - [   -0.0019903215582145,   -0.0024821624969565,    0.0094803739079010 ]    - [   -0.0065887792711073,    0.0027028379053795,    0.0070201606088373 ]    - [   -0.0034701366344617,    0.0054803708419341,    0.0076107612742121 ]    - [   -0.0093275930714392,   -0.0006917012578568,    0.0035380159501503 ]    - [    0.0016021209168024,   -0.0021758434515840,   -0.0096280275156516 ]    - [   -0.0025873065730533,   -0.0080349160224119,    0.0053615267610844 ]    - [    0.0062155922092896,    0.0076098924490916,    0.0018590186661453 ]    - [    0.0091729529848498,   -0.0039213976936710,   -0.0006925125744751 ]    - [   -0.0080274755702272,   -0.0039663230011859,   -0.0044528550189366 ]    - [   -0.0074952720698826,   -0.0026437896099003,    0.0060688774165427 ]    - [   -0.0079878239816925,    0.0020847746625181,    0.0056434371303330 ]    - [   -0.0063085465587201,    0.0017289336322783,   -0.0075639294557550 ]    - [   -0.0013279513128312,   -0.0097039848065676,    0.0020172318123249 ]    - [   -0.0023262777602787,    0.0016316832778413,   -0.0095878069162268 ]    - [   -0.0067586938584176,   -0.0064045474743780,   -0.0036471672537225 ]    - [   -0.0021478258608235,   -0.0052800499194242,    0.0082163201568565 ]    - [   -0.0064717612890393,   -0.0064987824345195,   -0.0039852393512151 ]    - [   -0.0071266055747657,    0.0065266923628904,    0.0025717270037674 ]    - [    0.0059131089732698,    0.0001453329416115,   -0.0080631272225061 ]    - [   -0.0038517424147804,   -0.0089658630134741,    0.0021857220303139 ]    - [   -0.0092083492656015,    0.0011305621923005,    0.0037320413893788 ]    - [   -0.0083262149059474,   -0.0049306593698171,   -0.0025224479219231 ]    - [    0.0097729141643906,    0.0021183332223343,    0.0000530386143146 ]    - [   -0.0079908840665093,   -0.0049256431747494,   -0.0034472904070665 ]    - [   -0.0072247815598168,   -0.0064310269464038,    0.0025385869745900 ]    - [    0.0068109882592452,    0.0058336328088235,    0.0044248352719894 ]    - [    0.0039533259631964,   -0.0043538285826351,    0.0080879781467155 ]    - [   -0.0072679806403070,   -0.0013722543309147,    0.0067300353240833 ]    - [    0.0086406043404410,   -0.0049434201200244,   -0.0009500284989887 ]    - [    0.0086095546459152,    0.0049422376948241,    0.0012040994007387 ]    - [   -0.0095011362589909,   -0.0010748991782722,    0.0029279688428393 ]    - [    0.0079571600250677,    0.0009225715125345,   -0.0059860225642512 ]    - [    0.0086254876380143,   -0.0013089320159067,   -0.0048875003820150 ]    - [   -0.0026513816345633,   -0.0002402331502030,    0.0096391111344067 ]    - [   -0.0021186972285496,    0.0089012431242084,   -0.0040347233978886 ]    - [    0.0007655892081234,   -0.0095083274704396,   -0.0030009301690124 ]    - [    0.0077690910390454,    0.0008579827197505,    0.0062373944944691 ]    - [    0.0075023557756406,    0.0054382983107980,   -0.0037602618656794 ]    - [   -0.0001339671449632,    0.0096111569963671,   -0.0027582084756692 ]    - [    0.0031282819323674,    0.0061817570139102,    0.0072110839942824 ]    - [    0.0000016808586934,   -0.0092449376943193,   -0.0038119711702568 ]    - [   -0.0007417357693765,   -0.0067135911396733,    0.0073741116114233 ]    - [    0.0026301464719631,   -0.0095909185083555,    0.0010471922947122 ]    - [   -0.0034170866220175,   -0.0086313396861716,    0.0037179959977854 ]    - [    0.0001624047227696,    0.0098893383367820,    0.0014746565588898 ]    - [   -0.0024809425942055,    0.0096825531382663,    0.0003051041935254 ]    - [    0.0015354375758512,   -0.0050167503516982,    0.0085132042944711 ]    - [   -0.0082122119332097,    0.0021165689049904,   -0.0052990292728457 ]    - [   -0.0051832228231364,    0.0021295626434592,    0.0082824612352429 ]    - [   -0.0086045394986711,   -0.0028483587656919,   -0.0042247783797158 ]    - [   -0.0033153689238413,   -0.0014900822689040,    0.0093160068554464 ]    - [    0.0087295062203401,   -0.0025015485977554,    0.0041878366446306 ]    - [    0.0074203135582111,    0.0039489908111057,    0.0054170488526163 ]    - [   -0.0007367135068277,   -0.0044482422560740,   -0.0089258273588579 ]    - [    0.0052222744252487,   -0.0032336448391615,    0.0078912223946330 ]    - [   -0.0066013681297023,    0.0052799822376277,   -0.0053426329077045 ]    - [   -0.0099945786122772,    0.0002265512033667,    0.0002388993831389 ]    - [    0.0008763516524022,    0.0096024237598880,   -0.0026505595101544 ]    - [    0.0098647782734664,    0.0012760848316429,   -0.0010284731974130 ]    - [    0.0065276245835275,    0.0060846788703079,   -0.0045129591557820 ]    - [    0.0014703620152578,   -0.0098667783040356,    0.0006962193929352 ]    - [    0.0067897771942774,   -0.0018814250195174,   -0.0070964192060507 ]    - [    0.0064205609981398,    0.0018570856625677,    0.0074382544532337 ]    - [   -0.0018427970547544,   -0.0034665989029161,   -0.0091971077552288 ]    - [   -0.0076317712334891,   -0.0021384703648924,   -0.0060977874953269 ]    - [    0.0001166309366371,   -0.0092818702342179,   -0.0037193120573243 ]    - [   -0.0048627106547151,   -0.0074860370280977,   -0.0045070272577908 ]    - [    0.0087424926110497,   -0.0012465754714067,    0.0046920009100414 ]    - [    0.0008891383643732,    0.0004751015907945,    0.0099490558068303 ]    - [    0.0081169323225411,   -0.0011833679831822,   -0.0057197071505163 ]    - [    0.0040475193241628,   -0.0086084039324235,    0.0030843101427653 ]    - [   -0.0055080063359914,   -0.0083097758265749,    0.0007806996315802 ]    - [    0.0045694890087428,   -0.0084956981401837,    0.0026349351623634 ]    - [   -0.0059187202142891,   -0.0079545785220838,    0.0013013191618388 ]    - [   -0.0068981620822586,   -0.0035944869890056,   -0.0062845065973996 ]    - [    0.0060161214037133,    0.0000219520903333,   -0.0079878533637964 ]    - [   -0.0086835624640269,   -0.0030607132775528,    0.0039022784582798 ]    - [    0.0095907531756578,    0.0023900954028472,   -0.0015181888844602 ]    - 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[   -0.0061325711836517,   -0.0045611460773298,   -0.0064488384332920 ]    - [    0.0018909295942573,   -0.0096188221540504,    0.0019755114877699 ]    - [   -0.0058693916006821,    0.0005477295722619,   -0.0080777617291867 ]    - [   -0.0054561767968279,   -0.0083687155884182,    0.0004412869383101 ]    - [    0.0036468990797610,   -0.0061810468298145,   -0.0069638198705652 ]    - [    0.0001210696413311,    0.0028206953137719,   -0.0095931757040520 ]    - [    0.0019928933478450,   -0.0082596220121824,    0.0052732362283504 ]    - [    0.0079585556532373,   -0.0056126051382971,   -0.0022715755492357 ]    - [    0.0090530767680563,   -0.0028082407323621,   -0.0031867828637643 ]    - [   -0.0001490627785759,    0.0064108524340626,    0.0076732490743307 ]    - [   -0.0061071867738412,   -0.0063051014405531,   -0.0047904034833983 ]    - [    0.0001197779398047,    0.0032407067223621,   -0.0094595704545594 ]    - [    0.0050914490174798,    0.0069152016719523,   -0.0051241714197158 ]    - [    0.0055244535144900,   -0.0038955119779011,    0.0073692197549177 ]    - [   -0.0033101622243062,   -0.0088261033177916,   -0.0033380722389493 ]    - [    0.0065367566482709,   -0.0054362919624282,    0.0052647452189564 ]    - [   -0.0074957263427088,    0.0036812526102728,   -0.0055011331391433 ]    - [    0.0014026296471311,    0.0060453439287770,   -0.0078413294061523 ]    - [   -0.0071534240312530,    0.0050253599447589,    0.0048553354214416 ]    - [   -0.0097523660982628,   -0.0020998720651339,    0.0006941849865300 ]    - [   -0.0002633706835072,   -0.0035759244891054,   -0.0093350629312975 ]    - [   -0.0055969035587531,   -0.0008329364006031,    0.0082450523046593 ]    - [   -0.0093752915316973,    0.0031167830477510,    0.0015458240937885 ]    - [   -0.0084688102675100,   -0.0050510980883350,    0.0016630275869435 ]    - [    0.0085680886452327,    0.0043232243625128,   -0.0028102647702327 ]    - [   -0.0091415994438599,   -0.0024344865302175,    0.0032410546033985 ]    - 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[    0.0047135602546592,   -0.0013716028375158,    0.0087121211757996 ]  - # 53    - [   -0.0089271278128149,    0.0039649259490788,   -0.0021414367214532 ]    - [   -0.0078399196199765,   -0.0062076222628257,   -0.0000329574631653 ]    - [   -0.0066227670413451,    0.0026265200703319,   -0.0070171467874212 ]    - [   -0.0039471471546831,   -0.0063536923717413,   -0.0066370643046872 ]    - [    0.0087106871667069,    0.0047879781942132,    0.0010950771185203 ]    - [   -0.0082455351517531,   -0.0027886993525630,   -0.0049228351569212 ]    - [   -0.0049923362108805,    0.0001223946682876,   -0.0086638097106704 ]    - [   -0.0086065377174018,   -0.0001946873062515,    0.0050881829145310 ]    - [   -0.0051919551221156,   -0.0055634450293897,   -0.0064878102172379 ]    - [    0.0083077672485792,    0.0054969567432841,   -0.0008743396970848 ]    - [   -0.0029225677921100,   -0.0076662386888366,   -0.0057172879817537 ]    - [    0.0072233199317178,   -0.0007061811871132,   -0.0068793137226772 ]    - 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[    0.0081290450366048,    0.0243766471206852,   -0.0255375263586584 ]  - # 8    - [    0.0081654612691961,    0.0310972945770494,    0.0224396092075239 ]    - [    0.0029995834837857,   -0.0163008695849319,    0.0460949796711291 ]    - [    0.0222424438074538,    0.0090027083749552,   -0.0318668322132311 ]    - [   -0.0329769448240037,    0.0073593643607860,    0.0030213024013512 ]    - [    0.0043683798197141,    0.0223457165600938,    0.0064927026524799 ]    - [    0.0250906191615515,   -0.0226849188165117,    0.0145924746260465 ]    - [    0.0273569226974312,    0.0118586071947279,   -0.0015565045227199 ]    - [    0.0333668612440793,    0.0277779447464684,   -0.0070417547123402 ]    - [    0.0279101471180493,   -0.0032312265769264,    0.0187031010439953 ]    - [    0.0004987885199461,   -0.0351014000015239,    0.0151026462610525 ]    - [   -0.0080785815365231,   -0.0113497971962732,    0.0268619215903032 ]    - [   -0.0108948066699858,    0.0205663652252898,   -0.0178675112332333 ]    - 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[    0.0082322322796088,   -0.0016514239817974,    0.0364759206838682 ]  - # 73    - [   -0.0132840252292516,   -0.0238778511321067,   -0.0366769257762006 ]    - [   -0.0223824963953787,    0.0123296874576627,    0.0143697666854808 ]    - [   -0.0102333439210313,   -0.0022337522945733,   -0.0125858672211262 ]    - [   -0.0022522927352412,    0.0439362144349131,   -0.0217357853222976 ]    - [   -0.0046512687170348,    0.0128773906218137,   -0.0167113551318605 ]    - [    0.0263424373567002,   -0.0317873261095580,    0.0083317856360187 ]    - [    0.0062306588385545,    0.0301259135625603,    0.0127983367195245 ]    - [   -0.0233605603109970,   -0.0285793937714719,    0.0071972686843831 ]    - [   -0.0110426662647780,    0.0397856842876233,    0.0120332824160253 ]    - [    0.0043543792970579,    0.0049261765040510,   -0.0237681729145456 ]    - [    0.0265671092806494,    0.0043391636805176,    0.0183120082155767 ]    - [    0.0002129240167638,    0.0326680714112614,   -0.0106855333420849 ]    - 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