# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b8a300a4-885b-4397-a989-24ed3e3f12a1/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 Ba(YTe2)2 / Pnma (62) / materials id 17872](https://mdr.nims.go.jp/datasets/80842ed2-7fef-422a-b940-4cf1b3719bde)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    13.595135720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.417347820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.028925099999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.062215270000000,  0.750000000000000,  0.108995350000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.937784730000000,  0.250000000000000,  0.891004650000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.562215270000000,  0.750000000000000,  0.391004650000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.437784730000000,  0.250000000000000,  0.608995350000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.921058910000000,  0.250000000000000,  0.403628370000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.078941090000000,  0.750000000000000,  0.596371630000000 ]    mass: 88.905850  - symbol: Y  # 7    coordinates: [  0.421058910000000,  0.250000000000000,  0.096371630000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.578941090000000,  0.750000000000000,  0.903628370000000 ]    mass: 88.905850  - symbol: Te # 9    coordinates: [  0.524812800000000,  0.250000000000000,  0.783658950000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.475187200000000,  0.750000000000000,  0.216341050000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.024812800000000,  0.250000000000000,  0.716341050000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.975187200000000,  0.750000000000000,  0.283658950000000 ]    mass: 127.600000  - symbol: Te # 13    coordinates: [  0.911109380000000,  0.250000000000000,  0.078073070000000 ]    mass: 127.600000  - symbol: Te # 14    coordinates: [  0.088890620000000,  0.750000000000000,  0.921926930000000 ]    mass: 127.600000  - symbol: Te # 15    coordinates: [  0.411109380000000,  0.250000000000000,  0.421926930000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.588890620000000,  0.750000000000000,  0.578073070000000 ]    mass: 127.600000  - symbol: Te # 17    coordinates: [  0.707058480000000,  0.250000000000000,  0.337253100000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.292941520000000,  0.750000000000000,  0.662746900000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.207058480000000,  0.250000000000000,  0.162746900000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.792941520000000,  0.750000000000000,  0.837253100000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.629936270000000,  0.250000000000000,  0.027547290000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.370063730000000,  0.750000000000000,  0.972452710000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.129936270000000,  0.250000000000000,  0.472452710000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.870063730000000,  0.750000000000000,  0.527547290000000 ]    mass: 127.600000  - symbol: Ba # 25    coordinates: [  0.741069770000000,  0.750000000000000,  0.168772600000000 ]    mass: 137.327000  - symbol: Ba # 26    coordinates: [  0.258930230000000,  0.250000000000000,  0.831227400000000 ]    mass: 137.327000  - symbol: Ba # 27    coordinates: [  0.241069770000000,  0.750000000000000,  0.331227400000000 ]    mass: 137.327000  - symbol: Ba # 28    coordinates: [  0.758930230000000,  0.250000000000000,  0.668772600000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.073555720266101,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.226380181219237,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.062387215222560 ] # c*unit_cell:  lattice:  - [    13.595135720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.417347820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.028925099999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.062215270000000,  0.750000000000000,  0.108995350000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.937784730000000,  0.250000000000000,  0.891004650000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.562215270000000,  0.750000000000000,  0.391004650000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.437784730000000,  0.250000000000000,  0.608995350000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.921058910000000,  0.250000000000000,  0.403628370000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.078941090000000,  0.750000000000000,  0.596371630000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.421058910000000,  0.250000000000000,  0.096371630000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.578941090000000,  0.750000000000000,  0.903628370000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.524812800000000,  0.250000000000000,  0.783658950000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.475187200000000,  0.750000000000000,  0.216341050000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.024812800000000,  0.250000000000000,  0.716341050000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.975187200000000,  0.750000000000000,  0.283658950000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.911109380000000,  0.250000000000000,  0.078073070000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.088890620000000,  0.750000000000000,  0.921926930000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.411109380000000,  0.250000000000000,  0.421926930000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.588890620000000,  0.750000000000000,  0.578073070000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.707058480000000,  0.250000000000000,  0.337253100000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.292941520000000,  0.750000000000000,  0.662746900000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.207058480000000,  0.250000000000000,  0.162746900000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.792941520000000,  0.750000000000000,  0.837253100000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.629936270000000,  0.250000000000000,  0.027547290000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.370063730000000,  0.750000000000000,  0.972452710000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.129936270000000,  0.250000000000000,  0.472452710000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.870063730000000,  0.750000000000000,  0.527547290000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Ba # 25    coordinates: [  0.741069770000000,  0.750000000000000,  0.168772600000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 26    coordinates: [  0.258930230000000,  0.250000000000000,  0.831227400000000 ]    mass: 137.327000    reduced_to: 26  - symbol: Ba # 27    coordinates: [  0.241069770000000,  0.750000000000000,  0.331227400000000 ]    mass: 137.327000    reduced_to: 27  - symbol: Ba # 28    coordinates: [  0.758930230000000,  0.250000000000000,  0.668772600000000 ]    mass: 137.327000    reduced_to: 28supercell:  lattice:  - [    13.595135720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.669391279999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.028925099999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.062215270000000,  0.187500000000000,  0.108995350000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.062215270000000,  0.437500000000000,  0.108995350000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.062215270000000,  0.687500000000000,  0.108995350000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.062215270000000,  0.937500000000000,  0.108995350000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 5    coordinates: [  0.937784730000000,  0.062500000000000,  0.891004650000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.937784730000000,  0.312500000000000,  0.891004650000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 7    coordinates: [  0.937784730000000,  0.562500000000000,  0.891004650000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 8    coordinates: [  0.937784730000000,  0.812500000000000,  0.891004650000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 9    coordinates: [  0.562215270000000,  0.187500000000000,  0.391004650000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.562215270000000,  0.437500000000000,  0.391004650000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 11    coordinates: [  0.562215270000000,  0.687500000000000,  0.391004650000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 12    coordinates: [  0.562215270000000,  0.937500000000000,  0.391004650000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 13    coordinates: [  0.437784730000000,  0.062500000000000,  0.608995350000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.437784730000000,  0.312500000000000,  0.608995350000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.437784730000000,  0.562500000000000,  0.608995350000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 16    coordinates: [  0.437784730000000,  0.812500000000000,  0.608995350000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 17    coordinates: [  0.921058910000000,  0.062500000000000,  0.403628370000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.921058910000000,  0.312500000000000,  0.403628370000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 19    coordinates: [  0.921058910000000,  0.562500000000000,  0.403628370000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 20    coordinates: [  0.921058910000000,  0.812500000000000,  0.403628370000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 21    coordinates: [  0.078941090000000,  0.187500000000000,  0.596371630000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.078941090000000,  0.437500000000000,  0.596371630000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 23    coordinates: [  0.078941090000000,  0.687500000000000,  0.596371630000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 24    coordinates: [  0.078941090000000,  0.937500000000000,  0.596371630000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 25    coordinates: [  0.421058910000000,  0.062500000000000,  0.096371630000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 26    coordinates: [  0.421058910000000,  0.312500000000000,  0.096371630000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 27    coordinates: [  0.421058910000000,  0.562500000000000,  0.096371630000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 28    coordinates: [  0.421058910000000,  0.812500000000000,  0.096371630000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 29    coordinates: [  0.578941090000000,  0.187500000000000,  0.903628370000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 30    coordinates: [  0.578941090000000,  0.437500000000000,  0.903628370000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 31    coordinates: [  0.578941090000000,  0.687500000000000,  0.903628370000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 32    coordinates: [  0.578941090000000,  0.937500000000000,  0.903628370000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Te # 33    coordinates: [  0.524812800000000,  0.062500000000000,  0.783658950000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.524812800000000,  0.312500000000000,  0.783658950000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.524812800000000,  0.562500000000000,  0.783658950000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 36    coordinates: [  0.524812800000000,  0.812500000000000,  0.783658950000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 37    coordinates: [  0.475187200000000,  0.187500000000000,  0.216341050000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.475187200000000,  0.437500000000000,  0.216341050000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.475187200000000,  0.687500000000000,  0.216341050000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.475187200000000,  0.937500000000000,  0.216341050000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 41    coordinates: [  0.024812800000000,  0.062500000000000,  0.716341050000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.024812800000000,  0.312500000000000,  0.716341050000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 43    coordinates: [  0.024812800000000,  0.562500000000000,  0.716341050000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 44    coordinates: [  0.024812800000000,  0.812500000000000,  0.716341050000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 45    coordinates: [  0.975187200000000,  0.187500000000000,  0.283658950000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.975187200000000,  0.437500000000000,  0.283658950000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 47    coordinates: [  0.975187200000000,  0.687500000000000,  0.283658950000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 48    coordinates: [  0.975187200000000,  0.937500000000000,  0.283658950000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 49    coordinates: [  0.911109380000000,  0.062500000000000,  0.078073070000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.911109380000000,  0.312500000000000,  0.078073070000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 51    coordinates: [  0.911109380000000,  0.562500000000000,  0.078073070000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 52    coordinates: [  0.911109380000000,  0.812500000000000,  0.078073070000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 53    coordinates: [  0.088890620000000,  0.187500000000000,  0.921926930000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 54    coordinates: [  0.088890620000000,  0.437500000000000,  0.921926930000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 55    coordinates: [  0.088890620000000,  0.687500000000000,  0.921926930000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 56    coordinates: [  0.088890620000000,  0.937500000000000,  0.921926930000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 57    coordinates: [  0.411109380000000,  0.062500000000000,  0.421926930000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 58    coordinates: [  0.411109380000000,  0.312500000000000,  0.421926930000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 59    coordinates: [  0.411109380000000,  0.562500000000000,  0.421926930000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 60    coordinates: [  0.411109380000000,  0.812500000000000,  0.421926930000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 61    coordinates: [  0.588890620000000,  0.187500000000000,  0.578073070000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 62    coordinates: [  0.588890620000000,  0.437500000000000,  0.578073070000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 63    coordinates: [  0.588890620000000,  0.687500000000000,  0.578073070000000 ]    mass: 127.600000    reduced_to: 61  - 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symbol: Te # 80    coordinates: [  0.792941520000000,  0.937500000000000,  0.837253100000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 81    coordinates: [  0.629936270000000,  0.062500000000000,  0.027547290000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 82    coordinates: [  0.629936270000000,  0.312500000000000,  0.027547290000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 83    coordinates: [  0.629936270000000,  0.562500000000000,  0.027547290000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 84    coordinates: [  0.629936270000000,  0.812500000000000,  0.027547290000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 85    coordinates: [  0.370063730000000,  0.187500000000000,  0.972452710000000 ]    mass: 127.600000    reduced_to: 85  - symbol: Te # 86    coordinates: [  0.370063730000000,  0.437500000000000,  0.972452710000000 ]    mass: 127.600000    reduced_to: 85  - symbol: Te # 87    coordinates: [  0.370063730000000,  0.687500000000000,  0.972452710000000 ]    mass: 127.600000    reduced_to: 85  - symbol: Te # 88    coordinates: [  0.370063730000000,  0.937500000000000,  0.972452710000000 ]    mass: 127.600000    reduced_to: 85  - symbol: Te # 89    coordinates: [  0.129936270000000,  0.062500000000000,  0.472452710000000 ]    mass: 127.600000    reduced_to: 89  - symbol: Te # 90    coordinates: [  0.129936270000000,  0.312500000000000,  0.472452710000000 ]    mass: 127.600000    reduced_to: 89  - symbol: Te # 91    coordinates: [  0.129936270000000,  0.562500000000000,  0.472452710000000 ]    mass: 127.600000    reduced_to: 89  - symbol: Te # 92    coordinates: [  0.129936270000000,  0.812500000000000,  0.472452710000000 ]    mass: 127.600000    reduced_to: 89  - symbol: Te # 93    coordinates: [  0.870063730000000,  0.187500000000000,  0.527547290000000 ]    mass: 127.600000    reduced_to: 93  - symbol: Te # 94    coordinates: [  0.870063730000000,  0.437500000000000,  0.527547290000000 ]    mass: 127.600000    reduced_to: 93  - symbol: Te # 95    coordinates: [  0.870063730000000,  0.687500000000000,  0.527547290000000 ]    mass: 127.600000    reduced_to: 93  - symbol: Te # 96    coordinates: [  0.870063730000000,  0.937500000000000,  0.527547290000000 ]    mass: 127.600000    reduced_to: 93  - symbol: Ba # 97    coordinates: [  0.741069770000000,  0.187500000000000,  0.168772600000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 98    coordinates: [  0.741069770000000,  0.437500000000000,  0.168772600000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 99    coordinates: [  0.741069770000000,  0.687500000000000,  0.168772600000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 100    coordinates: [  0.741069770000000,  0.937500000000000,  0.168772600000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 101    coordinates: [  0.258930230000000,  0.062500000000000,  0.831227400000000 ]    mass: 137.327000    reduced_to: 101  - symbol: Ba # 102    coordinates: [  0.258930230000000,  0.312500000000000,  0.831227400000000 ]    mass: 137.327000    reduced_to: 101  - symbol: Ba # 103    coordinates: [  0.258930230000000,  0.562500000000000,  0.831227400000000 ]    mass: 137.327000    reduced_to: 101  - symbol: Ba # 104    coordinates: [  0.258930230000000,  0.812500000000000,  0.831227400000000 ]    mass: 137.327000    reduced_to: 101  - symbol: Ba # 105    coordinates: [  0.241069770000000,  0.187500000000000,  0.331227400000000 ]    mass: 137.327000    reduced_to: 105  - symbol: Ba # 106    coordinates: [  0.241069770000000,  0.437500000000000,  0.331227400000000 ]    mass: 137.327000    reduced_to: 105  - symbol: Ba # 107    coordinates: [  0.241069770000000,  0.687500000000000,  0.331227400000000 ]    mass: 137.327000    reduced_to: 105  - symbol: Ba # 108    coordinates: [  0.241069770000000,  0.937500000000000,  0.331227400000000 ]    mass: 137.327000    reduced_to: 105  - symbol: Ba # 109    coordinates: [  0.758930230000000,  0.062500000000000,  0.668772600000000 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 110    coordinates: [  0.758930230000000,  0.312500000000000,  0.668772600000000 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 111    coordinates: [  0.758930230000000,  0.562500000000000,  0.668772600000000 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 112    coordinates: [  0.758930230000000,  0.812500000000000,  0.668772600000000 ]    mass: 137.327000    reduced_to: 109born_effective_charge:- # 1 (Y)  - [  3.620510560000000,  0.000000000000000,  0.229304280000000 ]  - [  0.000000000000000,  4.754994280000000,  0.000000000000000 ]  - [  0.144099100000000,  0.000000000000000,  4.650079470000000 ]- # 2 (Y)  - [  3.620510560000000,  0.000000000000000,  0.229304280000000 ]  - [  0.000000000000000,  4.754994280000000,  0.000000000000000 ]  - [  0.144099100000000,  0.000000000000000,  4.650079470000000 ]- # 3 (Y)  - [  3.620510560000000,  0.000000000000000, -0.229304280000000 ]  - [  0.000000000000000,  4.754994280000000,  0.000000000000000 ]  - [ -0.144099100000000,  0.000000000000000,  4.650079470000000 ]- # 4 (Y)  - [  3.620510560000000,  0.000000000000000, -0.229304280000000 ]  - [  0.000000000000000,  4.754994280000000,  0.000000000000000 ]  - [ -0.144099100000000,  0.000000000000000,  4.650079470000000 ]- # 5 (Y)  - [  3.734534100000000,  0.000000000000000,  0.374478190000000 ]  - [  0.000000000000000,  5.050238990000000,  0.000000000000000 ]  - [  0.248209900000000,  0.000000000000000,  3.823867370000000 ]- # 6 (Y)  - [  3.734534100000000,  0.000000000000000,  0.374478190000000 ]  - [  0.000000000000000,  5.050238990000000,  0.000000000000000 ]  - [  0.248209900000000,  0.000000000000000,  3.823867370000000 ]- # 7 (Y)  - [  3.734534100000000,  0.000000000000000, -0.374478190000000 ]  - [  0.000000000000000,  5.050238990000000,  0.000000000000000 ]  - [ -0.248209900000000,  0.000000000000000,  3.823867370000000 ]- # 8 (Y)  - [  3.734534100000000,  0.000000000000000, -0.374478190000000 ]  - [  0.000000000000000,  5.050238990000000,  0.000000000000000 ]  - [ -0.248209900000000,  0.000000000000000,  3.823867370000000 ]- # 9 (Te)  - [ -1.957961580000000,  0.000000000000000, -0.549932260000000 ]  - [  0.000000000000000, -2.751869150000000,  0.000000000000000 ]  - [ -0.740792300000000,  0.000000000000000, -3.661669130000000 ]- # 10 (Te)  - [ -1.957961580000000,  0.000000000000000, -0.549932260000000 ]  - [  0.000000000000000, -2.751869150000000,  0.000000000000000 ]  - [ -0.740792300000000,  0.000000000000000, -3.661669130000000 ]- # 11 (Te)  - [ -1.957961580000000,  0.000000000000000,  0.549932260000000 ]  - [  0.000000000000000, -2.751869150000000,  0.000000000000000 ]  - [  0.740792300000000,  0.000000000000000, -3.661669130000000 ]- # 12 (Te)  - [ -1.957961580000000,  0.000000000000000,  0.549932260000000 ]  - [  0.000000000000000, -2.751869150000000,  0.000000000000000 ]  - [  0.740792300000000,  0.000000000000000, -3.661669130000000 ]- # 13 (Te)  - [ -2.682493960000000,  0.000000000000000, -0.051128840000000 ]  - [  0.000000000000000, -3.044182420000000,  0.000000000000000 ]  - [ -0.204618310000000,  0.000000000000000, -2.625670190000000 ]- # 14 (Te)  - [ -2.682493960000000,  0.000000000000000, -0.051128840000000 ]  - [  0.000000000000000, -3.044182420000000,  0.000000000000000 ]  - [ -0.204618310000000,  0.000000000000000, -2.625670190000000 ]- # 15 (Te)  - [ -2.682493960000000,  0.000000000000000,  0.051128840000000 ]  - [  0.000000000000000, -3.044182420000000,  0.000000000000000 ]  - [  0.204618310000000,  0.000000000000000, -2.625670190000000 ]- # 16 (Te)  - [ -2.682493960000000,  0.000000000000000,  0.051128840000000 ]  - [  0.000000000000000, -3.044182420000000,  0.000000000000000 ]  - [  0.204618310000000,  0.000000000000000, -2.625670190000000 ]- # 17 (Te)  - [ -3.518040400000000,  0.000000000000000,  0.216381410000000 ]  - [  0.000000000000000, -3.317983630000000,  0.000000000000000 ]  - [  0.190174660000000,  0.000000000000000, -2.266090530000000 ]- # 18 (Te)  - [ -3.518040400000000,  0.000000000000000,  0.216381410000000 ]  - [  0.000000000000000, -3.317983630000000,  0.000000000000000 ]  - [  0.190174660000000,  0.000000000000000, -2.266090530000000 ]- # 19 (Te)  - [ -3.518040400000000,  0.000000000000000, -0.216381410000000 ]  - [  0.000000000000000, -3.317983630000000,  0.000000000000000 ]  - [ -0.190174660000000,  0.000000000000000, -2.266090530000000 ]- # 20 (Te)  - [ -3.518040400000000,  0.000000000000000, -0.216381410000000 ]  - [  0.000000000000000, -3.317983630000000,  0.000000000000000 ]  - [ -0.190174660000000,  0.000000000000000, -2.266090530000000 ]- # 21 (Te)  - [ -2.315531160000000,  0.000000000000000, -0.164683000000000 ]  - [  0.000000000000000, -3.274612120000000,  0.000000000000000 ]  - [ -0.156318130000000,  0.000000000000000, -2.897221000000000 ]- # 22 (Te)  - [ -2.315531160000000,  0.000000000000000, -0.164683000000000 ]  - [  0.000000000000000, -3.274612120000000,  0.000000000000000 ]  - [ -0.156318130000000,  0.000000000000000, -2.897221000000000 ]- # 23 (Te)  - [ -2.315531160000000,  0.000000000000000,  0.164683000000000 ]  - [  0.000000000000000, -3.274612120000000,  0.000000000000000 ]  - [  0.156318130000000,  0.000000000000000, -2.897221000000000 ]- # 24 (Te)  - [ -2.315531160000000,  0.000000000000000,  0.164683000000000 ]  - [  0.000000000000000, -3.274612120000000,  0.000000000000000 ]  - [  0.156318130000000,  0.000000000000000, -2.897221000000000 ]- # 25 (Ba)  - [  3.118982450000000,  0.000000000000000, -0.049628450000000 ]  - [  0.000000000000000,  2.583414050000000,  0.000000000000000 ]  - [  0.191877800000000,  0.000000000000000,  2.976704020000000 ]- # 26 (Ba)  - [  3.118982450000000,  0.000000000000000, -0.049628450000000 ]  - [  0.000000000000000,  2.583414050000000,  0.000000000000000 ]  - [  0.191877800000000,  0.000000000000000,  2.976704020000000 ]- # 27 (Ba)  - [  3.118982450000000,  0.000000000000000,  0.049628450000000 ]  - [  0.000000000000000,  2.583414050000000,  0.000000000000000 ]  - [ -0.191877800000000,  0.000000000000000,  2.976704020000000 ]- # 28 (Ba)  - [  3.118982450000000,  0.000000000000000,  0.049628450000000 ]  - [  0.000000000000000,  2.583414050000000,  0.000000000000000 ]  - [ -0.191877800000000,  0.000000000000000,  2.976704020000000 ]dielectric_constant:  - [  9.531045629999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 10.376918330000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.684929040000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0533671600000000,  0.0000000000000000, -0.0089301100000000 ]  - [  -0.0065351400000000,  0.0001927500000000, -0.0092948800000000 ]  - [  -0.0007955400000000,  0.0000000000000000, -0.0072541500000000 ]  - [  -0.0065351400000000, -0.0001927500000000, -0.0092948800000000 ]  - [  -0.0013934700000000, -0.0009187900000000,  0.0109566700000000 ]  - [  -0.0013934700000000,  0.0009187900000000,  0.0109566700000000 ]  - [   0.0001120200000000, -0.0001177300000000,  0.0070609900000000 ]  - [   0.0001120200000000,  0.0001177300000000,  0.0070609900000000 ]  - [   0.0008690300000000,  0.0000000000000000,  0.0074279000000000 ]  - [   0.0004387000000000, -0.0002006400000000,  0.0072384300000000 ]  - [   0.0000858700000000,  0.0000000000000000,  0.0069387800000000 ]  - [   0.0004387000000000,  0.0002006400000000,  0.0072384300000000 ]  - [   0.0000127900000000, -0.0000270200000000, -0.0068339800000000 ]  - [   0.0000127900000000,  0.0000270200000000, -0.0068339800000000 ]  - [   0.0000155700000000, -0.0000123200000000, -0.0068845500000000 ]  - [   0.0000155700000000,  0.0000123200000000, -0.0068845500000000 ]  - [  -0.0022198100000000,  0.0016793100000000, -0.0087956300000000 ]  - [  -0.0022198100000000, -0.0016793100000000, -0.0087956300000000 ]  - [  -0.0028630100000000, -0.0002720800000000, -0.0072969900000000 ]  - [  -0.0028630100000000,  0.0002720800000000, -0.0072969900000000 ]  - [   0.0026531100000000,  0.0000000000000000,  0.0073729100000000 ]  - [   0.0027488000000000, -0.0001386100000000,  0.0072364900000000 ]  - [   0.0028257500000000,  0.0000000000000000,  0.0073696000000000 ]  - [   0.0027488000000000,  0.0001386100000000,  0.0072364900000000 ]  - [   0.0009660300000000, -0.0006652200000000,  0.0059544900000000 ]  - [   0.0009660300000000,  0.0006652200000000,  0.0059544900000000 ]  - [  -0.0028187800000000,  0.0003662900000000,  0.0071649600000000 ]  - [  -0.0028187800000000, -0.0003662900000000,  0.0071649600000000 ]  - [   0.0041927700000000,  0.0000000000000000, -0.0072000700000000 ]  - [   0.0035261500000000, -0.0000725100000000, -0.0072813400000000 ]  - [   0.0030635800000000,  0.0000000000000000, -0.0072532800000000 ]  - [   0.0035261500000000,  0.0000725100000000, -0.0072813400000000 ]  - [  -0.0010870100000000,  0.0001099900000000,  0.0025302500000000 ]  - [  -0.0010870100000000, -0.0001099900000000,  0.0025302500000000 ]  - [  -0.0009770800000000, -0.0000360400000000,  0.0025225000000000 ]  - [  -0.0009770800000000,  0.0000360400000000,  0.0025225000000000 ]  - [  -0.0005173300000000,  0.0000000000000000, -0.0029785900000000 ]  - [   0.0002158600000000, -0.0004908200000000, -0.0027139900000000 ]  - [   0.0008628100000000,  0.0000000000000000, -0.0025088500000000 ]  - [   0.0002158600000000,  0.0004908200000000, -0.0027139900000000 ]  - [  -0.0004387700000000,  0.0001304700000000, -0.0029113200000000 ]  - [  -0.0004387700000000, -0.0001304700000000, -0.0029113200000000 ]  - [  -0.0008085600000000,  0.0000470300000000, -0.0025318100000000 ]  - [  -0.0008085600000000, -0.0000470300000000, -0.0025318100000000 ]  - [   0.0062432100000000,  0.0000000000000000, -0.0063235100000000 ]  - [   0.0017387700000000,  0.0003560000000000,  0.0027886900000000 ]  - [   0.0009365700000000,  0.0000000000000000,  0.0024802900000000 ]  - [   0.0017387700000000, -0.0003560000000000,  0.0027886900000000 ]  - [   0.0122561800000000,  0.0096852000000000,  0.0042789700000000 ]  - [   0.0122561800000000, -0.0096852000000000,  0.0042789700000000 ]  - [  -0.0003556100000000,  0.0002725200000000,  0.0030657800000000 ]  - [  -0.0003556100000000, -0.0002725200000000,  0.0030657800000000 ]  - [   0.0027639500000000,  0.0000000000000000, -0.0070871200000000 ]  - [   0.0016214700000000,  0.0002799700000000, -0.0032930500000000 ]  - [   0.0008345700000000,  0.0000000000000000, -0.0030118700000000 ]  - [   0.0016214700000000, -0.0002799700000000, -0.0032930500000000 ]  - [  -0.0012223200000000,  0.0000475500000000, -0.0033742900000000 ]  - [  -0.0012223200000000, -0.0000475500000000, -0.0033742900000000 ]  - [  -0.0009607900000000, -0.0000675700000000, -0.0031649000000000 ]  - [  -0.0009607900000000,  0.0000675700000000, -0.0031649000000000 ]  - [   0.0005470100000000,  0.0000000000000000,  0.0029128500000000 ]  - [   0.0006230500000000, -0.0000553800000000,  0.0029935100000000 ]  - [   0.0007042600000000,  0.0000000000000000,  0.0030273400000000 ]  - [   0.0006230500000000,  0.0000553800000000,  0.0029935100000000 ]  - [   0.0039795100000000, -0.0002153500000000, -0.0033763100000000 ]  - [   0.0039795100000000,  0.0002153500000000, -0.0033763100000000 ]  - [   0.0046932900000000,  0.0000446200000000, -0.0037169700000000 ]  - [   0.0046932900000000, -0.0000446200000000, -0.0037169700000000 ]  - [  -0.0047646800000000,  0.0000000000000000,  0.0038754500000000 ]  - [  -0.0047503700000000, -0.0000133400000000,  0.0038514300000000 ]  - [  -0.0048047800000000,  0.0000000000000000,  0.0037631200000000 ]  - [  -0.0047503700000000,  0.0000133400000000,  0.0038514300000000 ]  - [   0.0143511900000000, -0.0074550500000000,  0.0080959200000000 ]  - [   0.0143511900000000,  0.0074550500000000,  0.0080959200000000 ]  - [   0.0053612900000000, -0.0004019900000000,  0.0040131800000000 ]  - [   0.0053612900000000,  0.0004019900000000,  0.0040131800000000 ]  - [  -0.0052671400000000,  0.0000000000000000, -0.0039907100000000 ]  - [  -0.0051627700000000,  0.0002183500000000, -0.0039373300000000 ]  - [  -0.0049139900000000,  0.0000000000000000, -0.0037086100000000 ]  - [  -0.0051627700000000, -0.0002183500000000, -0.0039373300000000 ]  - [  -0.0032449200000000,  0.0000246700000000,  0.0038218900000000 ]  - [  -0.0032449200000000, -0.0000246700000000,  0.0038218900000000 ]  - [  -0.0023090800000000,  0.0000294200000000,  0.0039022000000000 ]  - [  -0.0023090800000000, -0.0000294200000000,  0.0039022000000000 ]  - [   0.0012375000000000,  0.0000000000000000, -0.0032513100000000 ]  - [   0.0017645900000000, -0.0004390400000000, -0.0033803400000000 ]  - [   0.0020540800000000,  0.0000000000000000, -0.0038327900000000 ]  - [   0.0017645900000000,  0.0004390400000000, -0.0033803400000000 ]  - [  -0.0015818500000000, -0.0001999600000000, -0.0041230800000000 ]  - [  -0.0015818500000000,  0.0001999600000000, -0.0041230800000000 ]  - [  -0.0018156300000000, -0.0000202500000000, -0.0041559300000000 ]  - [  -0.0018156300000000,  0.0000202500000000, -0.0041559300000000 ]  - [   0.0020358000000000,  0.0000000000000000,  0.0043485300000000 ]  - [   0.0020639000000000,  0.0002797400000000,  0.0042959200000000 ]  - [   0.0021901600000000,  0.0000000000000000,  0.0040257500000000 ]  - [   0.0020639000000000, -0.0002797400000000,  0.0042959200000000 ]  - [   0.0064181400000000,  0.0000000000000000, -0.0012810100000000 ]  - [   0.0023792400000000, -0.0009522300000000, -0.0003437200000000 ]  - [   0.0012377200000000,  0.0000000000000000,  0.0001672800000000 ]  - [   0.0023792400000000,  0.0009522300000000, -0.0003437200000000 ]  - [  -0.0012147400000000, -0.0003214700000000, -0.0008728300000000 ]  - [  -0.0012147400000000,  0.0003214700000000, -0.0008728300000000 ]  - [  -0.0012591800000000,  0.0000240300000000, -0.0003244700000000 ]  - [  -0.0012591800000000, -0.0000240300000000, -0.0003244700000000 ]  - [   0.0014156700000000,  0.0000000000000000,  0.0049177700000000 ]  - [   0.0010083200000000,  0.0012003400000000,  0.0014200500000000 ]  - [   0.0009991000000000,  0.0000000000000000,  0.0001029400000000 ]  - [   0.0010083200000000, -0.0012003400000000,  0.0014200500000000 ]  - [  -0.0008403200000000,  0.0000573800000000,  0.0001528400000000 ]  - [  -0.0008403200000000, -0.0000573800000000,  0.0001528400000000 ]  - [  -0.0008875500000000, -0.0000955800000000,  0.0002032900000000 ]  - [  -0.0008875500000000,  0.0000955800000000,  0.0002032900000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0534275500000000,  0.0000000000000000, -0.0053334900000000 ]  - [   0.0063393500000000, -0.0001900900000000, -0.0046487000000000 ]  - [   0.0005998100000000,  0.0000000000000000, -0.0066943900000000 ]  - [   0.0063393500000000,  0.0001900900000000, -0.0046487000000000 ]  - [   0.0016040600000000,  0.0009329600000000,  0.0029872400000000 ]  - [   0.0016040600000000, -0.0009329600000000,  0.0029872400000000 ]  - 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