# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/378f71b7-218e-42db-9908-a6fec5369329/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(PdS2)2 / P2_1/m (11) / materials id 28967](https://mdr.nims.go.jp/datasets/2c84861d-63d6-4b5f-ad43-f5c23960be82)

## 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: "P2_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.662378720000000,     0.000000000000000,    -0.035859580000000 ] # a  - [     0.000000000000000,     6.747915760000000,     0.000000000000000 ] # b  - [    -2.510149600000000,     0.000000000000000,     6.709736920000000 ] # c  points:  - symbol: Pd # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 3    coordinates: [  0.019471910000000,  0.250000000000000,  0.012977470000000 ]    mass: 106.420000  - symbol: Pd # 4    coordinates: [  0.980528090000000,  0.750000000000000,  0.987022530000000 ]    mass: 106.420000  - symbol: Ba # 5    coordinates: [  0.220800640000000,  0.750000000000000,  0.509395770000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.779199360000000,  0.250000000000000,  0.490604230000000 ]    mass: 137.327000  - symbol: S  # 7    coordinates: [  0.129674870000000,  0.503796990000000,  0.853510680000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.870325130000000,  0.003796990000000,  0.146489320000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.870325130000000,  0.496203010000000,  0.146489320000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.129674870000000,  0.996203010000000,  0.853510680000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.473406070000000,  0.750000000000000,  0.212549650000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.526593930000000,  0.250000000000000,  0.787450350000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.287085430000000,  0.250000000000000,  0.504422530000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.712914570000000,  0.750000000000000,  0.495577470000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.150399382855154,     0.000000000000000,     0.056265238893168 ] # a*  - [     0.000000000000000,     0.148193906913859,     0.000000000000000 ] # b*  - [     0.000803795851573,     0.000000000000000,     0.149337844356990 ] # c*unit_cell:  lattice:  - [     6.662378720000000,     0.000000000000000,    -0.035859580000000 ] # a  - [     0.000000000000000,     6.747915760000000,     0.000000000000000 ] # b  - [    -2.510149600000000,     0.000000000000000,     6.709736920000000 ] # c  points:  - symbol: Pd # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 2  - symbol: Pd # 3    coordinates: [  0.019471910000000,  0.250000000000000,  0.012977470000000 ]    mass: 106.420000    reduced_to: 3  - symbol: Pd # 4    coordinates: [  0.980528090000000,  0.750000000000000,  0.987022530000000 ]    mass: 106.420000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.220800640000000,  0.750000000000000,  0.509395770000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.779199360000000,  0.250000000000000,  0.490604230000000 ]    mass: 137.327000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.129674870000000,  0.503796990000000,  0.853510680000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.870325130000000,  0.003796990000000,  0.146489320000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.870325130000000,  0.496203010000000,  0.146489320000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.129674870000000,  0.996203010000000,  0.853510680000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.473406070000000,  0.750000000000000,  0.212549650000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.526593930000000,  0.250000000000000,  0.787450350000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.287085430000000,  0.250000000000000,  0.504422530000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.712914570000000,  0.750000000000000,  0.495577470000000 ]    mass: 32.065000    reduced_to: 14supercell:  lattice:  - [    13.324757440000001,     0.000000000000000,    -0.071719160000000 ] # a  - [     0.000000000000000,    13.495831519999999,     0.000000000000000 ] # b  - [    -5.020299200000000,     0.000000000000000,    13.419473840000000 ] # c  points:  - symbol: Pd # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 17    coordinates: [  0.009735955000000,  0.125000000000000,  0.006488735000000 ]    mass: 106.420000    reduced_to: 17  - symbol: Pd # 18    coordinates: [  0.509735955000000,  0.125000000000000,  0.006488735000000 ]    mass: 106.420000    reduced_to: 17  - symbol: Pd # 19    coordinates: [  0.009735955000000,  0.625000000000000,  0.006488735000000 ]    mass: 106.420000    reduced_to: 17  - symbol: Pd # 20    coordinates: [  0.509735955000000,  0.625000000000000,  0.006488735000000 ]    mass: 106.420000    reduced_to: 17  - symbol: Pd # 21    coordinates: [  0.009735955000000,  0.125000000000000,  0.506488735000000 ]    mass: 106.420000    reduced_to: 17  - symbol: Pd # 22    coordinates: [  0.509735955000000,  0.125000000000000,  0.506488735000000 ]    mass: 106.420000    reduced_to: 17  - symbol: Pd # 23    coordinates: [  0.009735955000000,  0.625000000000000,  0.506488735000000 ]    mass: 106.420000    reduced_to: 17  - symbol: Pd # 24    coordinates: [  0.509735955000000,  0.625000000000000,  0.506488735000000 ]    mass: 106.420000    reduced_to: 17  - symbol: Pd # 25    coordinates: [  0.490264045000000,  0.375000000000000,  0.493511265000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 26    coordinates: [  0.990264045000000,  0.375000000000000,  0.493511265000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 27    coordinates: [  0.490264045000000,  0.875000000000000,  0.493511265000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 28    coordinates: [  0.990264045000000,  0.875000000000000,  0.493511265000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 29    coordinates: [  0.490264045000000,  0.375000000000000,  0.993511265000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 30    coordinates: [  0.990264045000000,  0.375000000000000,  0.993511265000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 31    coordinates: [  0.490264045000000,  0.875000000000000,  0.993511265000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 32    coordinates: [  0.990264045000000,  0.875000000000000,  0.993511265000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Ba # 33    coordinates: [  0.110400320000000,  0.375000000000000,  0.254697885000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.610400320000000,  0.375000000000000,  0.254697885000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 35    coordinates: [  0.110400320000000,  0.875000000000000,  0.254697885000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 36    coordinates: [  0.610400320000000,  0.875000000000000,  0.254697885000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 37    coordinates: [  0.110400320000000,  0.375000000000000,  0.754697885000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 38    coordinates: [  0.610400320000000,  0.375000000000000,  0.754697885000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 39    coordinates: [  0.110400320000000,  0.875000000000000,  0.754697885000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 40    coordinates: [  0.610400320000000,  0.875000000000000,  0.754697885000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 41    coordinates: [  0.389599680000000,  0.125000000000000,  0.245302115000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.889599680000000,  0.125000000000000,  0.245302115000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 43    coordinates: [  0.389599680000000,  0.625000000000000,  0.245302115000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 44    coordinates: [  0.889599680000000,  0.625000000000000,  0.245302115000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 45    coordinates: [  0.389599680000000,  0.125000000000000,  0.745302115000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 46    coordinates: [  0.889599680000000,  0.125000000000000,  0.745302115000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 47    coordinates: [  0.389599680000000,  0.625000000000000,  0.745302115000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 48    coordinates: [  0.889599680000000,  0.625000000000000,  0.745302115000000 ]    mass: 137.327000    reduced_to: 41  - symbol: S  # 49    coordinates: [  0.064837435000000,  0.251898495000000,  0.426755340000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.564837435000000,  0.251898495000000,  0.426755340000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.064837435000000,  0.751898495000000,  0.426755340000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.564837435000000,  0.751898495000000,  0.426755340000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.064837435000000,  0.251898495000000,  0.926755340000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 54    coordinates: [  0.564837435000000,  0.251898495000000,  0.926755340000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 55    coordinates: [  0.064837435000000,  0.751898495000000,  0.926755340000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 56    coordinates: [  0.564837435000000,  0.751898495000000,  0.926755340000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 57    coordinates: [  0.435162565000000,  0.001898495000000,  0.073244660000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.935162565000000,  0.001898495000000,  0.073244660000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.435162565000000,  0.501898495000000,  0.073244660000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.935162565000000,  0.501898495000000,  0.073244660000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.435162565000000,  0.001898495000000,  0.573244660000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 62    coordinates: [  0.935162565000000,  0.001898495000000,  0.573244660000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 63    coordinates: [  0.435162565000000,  0.501898495000000,  0.573244660000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 64    coordinates: [  0.935162565000000,  0.501898495000000,  0.573244660000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 65    coordinates: [  0.435162565000000,  0.248101505000000,  0.073244660000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.935162565000000,  0.248101505000000,  0.073244660000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 67    coordinates: [  0.435162565000000,  0.748101505000000,  0.073244660000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 68    coordinates: [  0.935162565000000,  0.748101505000000,  0.073244660000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 69    coordinates: [  0.435162565000000,  0.248101505000000,  0.573244660000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 70    coordinates: [  0.935162565000000,  0.248101505000000,  0.573244660000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 71    coordinates: [  0.435162565000000,  0.748101505000000,  0.573244660000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 72    coordinates: [  0.935162565000000,  0.748101505000000,  0.573244660000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 73    coordinates: [  0.064837435000000,  0.498101505000000,  0.426755340000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.564837435000000,  0.498101505000000,  0.426755340000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 75    coordinates: [  0.064837435000000,  0.998101505000000,  0.426755340000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 76    coordinates: [  0.564837435000000,  0.998101505000000,  0.426755340000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 77    coordinates: [  0.064837435000000,  0.498101505000000,  0.926755340000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 78    coordinates: [  0.564837435000000,  0.498101505000000,  0.926755340000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 79    coordinates: [  0.064837435000000,  0.998101505000000,  0.926755340000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 80    coordinates: [  0.564837435000000,  0.998101505000000,  0.926755340000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 81    coordinates: [  0.236703035000000,  0.375000000000000,  0.106274825000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 82    coordinates: [  0.736703035000000,  0.375000000000000,  0.106274825000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 83    coordinates: [  0.236703035000000,  0.875000000000000,  0.106274825000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 84    coordinates: [  0.736703035000000,  0.875000000000000,  0.106274825000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 85    coordinates: [  0.236703035000000,  0.375000000000000,  0.606274825000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 86    coordinates: [  0.736703035000000,  0.375000000000000,  0.606274825000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 87    coordinates: [  0.236703035000000,  0.875000000000000,  0.606274825000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 88    coordinates: [  0.736703035000000,  0.875000000000000,  0.606274825000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 89    coordinates: [  0.263296965000000,  0.125000000000000,  0.393725175000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 90    coordinates: [  0.763296965000000,  0.125000000000000,  0.393725175000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 91    coordinates: [  0.263296965000000,  0.625000000000000,  0.393725175000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 92    coordinates: [  0.763296965000000,  0.625000000000000,  0.393725175000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 93    coordinates: [  0.263296965000000,  0.125000000000000,  0.893725175000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 94    coordinates: [  0.763296965000000,  0.125000000000000,  0.893725175000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 95    coordinates: [  0.263296965000000,  0.625000000000000,  0.893725175000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 96    coordinates: [  0.763296965000000,  0.625000000000000,  0.893725175000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 97    coordinates: [  0.143542715000000,  0.125000000000000,  0.252211265000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 98    coordinates: [  0.643542715000000,  0.125000000000000,  0.252211265000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 99    coordinates: [  0.143542715000000,  0.625000000000000,  0.252211265000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 100    coordinates: [  0.643542715000000,  0.625000000000000,  0.252211265000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 101    coordinates: [  0.143542715000000,  0.125000000000000,  0.752211265000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 102    coordinates: [  0.643542715000000,  0.125000000000000,  0.752211265000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 103    coordinates: [  0.143542715000000,  0.625000000000000,  0.752211265000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 104    coordinates: [  0.643542715000000,  0.625000000000000,  0.752211265000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 105    coordinates: [  0.356457285000000,  0.375000000000000,  0.247788735000000 ]    mass: 32.065000    reduced_to: 105  - symbol: S  # 106    coordinates: [  0.856457285000000,  0.375000000000000,  0.247788735000000 ]    mass: 32.065000    reduced_to: 105  - symbol: S  # 107    coordinates: [  0.356457285000000,  0.875000000000000,  0.247788735000000 ]    mass: 32.065000    reduced_to: 105  - symbol: S  # 108    coordinates: [  0.856457285000000,  0.875000000000000,  0.247788735000000 ]    mass: 32.065000    reduced_to: 105  - symbol: S  # 109    coordinates: [  0.356457285000000,  0.375000000000000,  0.747788735000000 ]    mass: 32.065000    reduced_to: 105  - symbol: S  # 110    coordinates: [  0.856457285000000,  0.375000000000000,  0.747788735000000 ]    mass: 32.065000    reduced_to: 105  - symbol: S  # 111    coordinates: [  0.356457285000000,  0.875000000000000,  0.747788735000000 ]    mass: 32.065000    reduced_to: 105  - symbol: S  # 112    coordinates: [  0.856457285000000,  0.875000000000000,  0.747788735000000 ]    mass: 32.065000    reduced_to: 105born_effective_charge:- # 1 (Pd)  - [ -0.187737970000000, -0.032606590000000, -0.359574300000000 ]  - [  0.120913660000000, -0.742410040000000, -0.214986030000000 ]  - [  0.157713250000000, -0.595683710000000, -0.865444540000000 ]- # 2 (Pd)  - [ -0.187737970000000,  0.032606590000000, -0.359574300000000 ]  - [ -0.120913660000000, -0.742410040000000,  0.214986030000000 ]  - [  0.157713250000000,  0.595683710000000, -0.865444540000000 ]- # 3 (Pd)  - [ -0.241509980000000,  0.000000000000000, -0.484241890000000 ]  - [  0.000000000000000,  1.881136260000000,  0.000000000000000 ]  - [ -0.736910110000000,  0.000000000000000, -0.378931270000000 ]- # 4 (Pd)  - [ -0.241509980000000,  0.000000000000000, -0.484241890000000 ]  - [  0.000000000000000,  1.881136260000000,  0.000000000000000 ]  - [ -0.736910110000000,  0.000000000000000, -0.378931270000000 ]- # 5 (Ba)  - [  2.840671340000000,  0.000000000000000, -0.215056000000000 ]  - [  0.000000000000000,  2.754391130000000,  0.000000000000000 ]  - [ -0.230359470000000,  0.000000000000000,  3.611912350000000 ]- # 6 (Ba)  - [  2.840671340000000,  0.000000000000000, -0.215056000000000 ]  - [  0.000000000000000,  2.754391130000000,  0.000000000000000 ]  - [ -0.230359470000000,  0.000000000000000,  3.611912350000000 ]- # 7 (S)  - [ -0.792010480000000, -0.362904610000000,  0.012558840000000 ]  - [ -0.403574170000000, -0.994146470000000,  0.484536860000000 ]  - [ -0.108128890000000,  0.193813400000000, -0.644003910000000 ]- # 8 (S)  - [ -0.792010480000000,  0.362904610000000,  0.012558840000000 ]  - [  0.403574170000000, -0.994146470000000, -0.484536860000000 ]  - [ -0.108128890000000, -0.193813400000000, -0.644003910000000 ]- # 9 (S)  - [ -0.792010480000000, -0.362904610000000,  0.012558840000000 ]  - [ -0.403574170000000, -0.994146470000000,  0.484536860000000 ]  - [ -0.108128890000000,  0.193813400000000, -0.644003910000000 ]- # 10 (S)  - [ -0.792010480000000,  0.362904610000000,  0.012558840000000 ]  - [  0.403574170000000, -0.994146470000000, -0.484536860000000 ]  - [ -0.108128890000000, -0.193813400000000, -0.644003910000000 ]- # 11 (S)  - [  1.186196120000000,  0.000000000000000,  1.206709930000000 ]  - [  0.000000000000000, -0.346495370000000,  0.000000000000000 ]  - [  1.461384940000000,  0.000000000000000,  0.418164960000000 ]- # 12 (S)  - [  1.186196120000000,  0.000000000000000,  1.206709930000000 ]  - [  0.000000000000000, -0.346495370000000,  0.000000000000000 ]  - [  1.461384940000000,  0.000000000000000,  0.418164960000000 ]- # 13 (S)  - [ -2.013598540000000,  0.000000000000000, -0.172955420000000 ]  - [  0.000000000000000, -1.558329040000000,  0.000000000000000 ]  - [ -0.435570820000000,  0.000000000000000, -1.497693690000000 ]- # 14 (S)  - [ -2.013598540000000,  0.000000000000000, -0.172955420000000 ]  - [  0.000000000000000, -1.558329040000000,  0.000000000000000 ]  - [ -0.435570820000000,  0.000000000000000, -1.497693690000000 ]dielectric_constant:  - [ 11.448078499999999,  0.000000000000000,  0.359840820000000 ]  - [  0.000000000000000, 11.446198860000001,  0.000000000000000 ]  - [  0.359836990000000,  0.000000000000000,  9.160231599999999 ]displacements:- atom:    1  displacement:    [   0.0099998551520568,  0.0000000000000000, -0.0000538232095298 ]  forces:  - [  -0.1628090100000000, -0.0309443700000000, -0.0361624400000000 ]  - [   0.0002022700000000,  0.0000396700000000, -0.0000051500000000 ]  - [   0.0000147300000000,  0.0002150100000000,  0.0002942900000000 ]  - [   0.0000042300000000,  0.0000171700000000,  0.0000382100000000 ]  - [   0.0001090900000000,  0.0000025700000000, -0.0000246900000000 ]  - [   0.0002624000000000, -0.0001202200000000,  0.0000589400000000 ]  - [  -0.0000895000000000, -0.0000478400000000, -0.0001631400000000 ]  - [   0.0001099700000000, -0.0000496000000000, -0.0000611200000000 ]  - [  -0.0023547700000000, -0.0003608400000000,  0.0004159900000000 ]  - [  -0.0000624000000000,  0.0000273300000000,  0.0001918700000000 ]  - [  -0.0023296700000000, -0.0003633700000000,  0.0003988300000000 ]  - [  -0.0000584700000000,  0.0000317600000000,  0.0001873300000000 ]  - [   0.0000000900000000, -0.0000037000000000, -0.0000063700000000 ]  - [  -0.0002457800000000, -0.0000678100000000, -0.0000092500000000 ]  - [  -0.0000005400000000, -0.0000038700000000, -0.0000065300000000 ]  - [  -0.0002444700000000, -0.0000650400000000, -0.0000114200000000 ]  - [   0.0293658400000000,  0.0004266000000000, -0.0207588700000000 ]  - [   0.0315924900000000, -0.0013470700000000, -0.0199838600000000 ]  - [   0.0288156100000000, -0.0002202400000000, -0.0220321100000000 ]  - [   0.0285346700000000,  0.0000703400000000, -0.0219615100000000 ]  - [   0.0284157600000000,  0.0001325500000000, -0.0218411300000000 ]  - [   0.0285088700000000,  0.0000288700000000, -0.0220006600000000 ]  - [   0.0285434800000000, -0.0000244400000000, -0.0220901100000000 ]  - [   0.0286139200000000,  0.0000563600000000, -0.0220544600000000 ]  - [  -0.0286377300000000, -0.0000250300000000,  0.0219913900000000 ]  - [  -0.0285657200000000,  0.0000562700000000,  0.0220280600000000 ]  - [  -0.0287641700000000,  0.0001298500000000,  0.0222337900000000 ]  - [  -0.0286713200000000,  0.0000277700000000,  0.0220805900000000 ]  - [  -0.0283616000000000, -0.0002289100000000,  0.0220520500000000 ]  - [  -0.0286461400000000,  0.0000664800000000,  0.0221192800000000 ]  - [  -0.0278296800000000,  0.0004413700000000,  0.0233633800000000 ]  - [  -0.0256669500000000, -0.0012735500000000,  0.0239873400000000 ]  - [  -0.0381239400000000, -0.0000218600000000,  0.0040036700000000 ]  - [  -0.0381982500000000,  0.0000805100000000,  0.0038241800000000 ]  - [  -0.0386454100000000,  0.0004096400000000,  0.0044975900000000 ]  - [  -0.0377897600000000, -0.0012170000000000,  0.0049186500000000 ]  - [  -0.0381655700000000,  0.0005561400000000,  0.0040633500000000 ]  - [  -0.0382347500000000, -0.0000218900000000,  0.0040218300000000 ]  - [  -0.0387995200000000,  0.0005533700000000,  0.0048917400000000 ]  - [  -0.0380582200000000, -0.0000130500000000,  0.0037954800000000 ]  - [   0.0374482300000000,  0.0005764500000000, -0.0029679800000000 ]  - [   0.0381804800000000, -0.0000141800000000, -0.0040990700000000 ]  - [   0.0380703600000000,  0.0005485100000000, -0.0038270700000000 ]  - [   0.0380069400000000, -0.0000205800000000, -0.0038728700000000 ]  - [   0.0375917200000000,  0.0004217300000000, -0.0033888200000000 ]  - [   0.0384338800000000, -0.0012139800000000, -0.0029754400000000 ]  - [   0.0381186400000000, -0.0000223200000000, -0.0038854600000000 ]  - [   0.0380397300000000,  0.0000811000000000, -0.0040606500000000 ]  - [   0.0226021800000000, -0.0000801700000000, -0.0139522000000000 ]  - [   0.0227024200000000, -0.0000630000000000, -0.0139609300000000 ]  - [   0.0226029900000000, -0.0000432900000000, -0.0140383900000000 ]  - [   0.0230648200000000, -0.0001539200000000, -0.0138398200000000 ]  - [   0.0227746100000000, -0.0007699200000000, -0.0132514500000000 ]  - [   0.0228609300000000,  0.0013091600000000, -0.0150556000000000 ]  - [   0.0225978200000000, -0.0000084200000000, -0.0136308100000000 ]  - [   0.0227845100000000, -0.0012003200000000, -0.0151054300000000 ]  - [   0.0354969300000000,  0.0016127600000000,  0.0339112300000000 ]  - [  -0.0225369500000000,  0.0001846600000000,  0.0141197400000000 ]  - [  -0.0225984300000000, -0.0002356000000000,  0.0139755400000000 ]  - [  -0.0226105300000000, -0.0001168200000000,  0.0140526400000000 ]  - [  -0.0225173800000000, -0.0002964000000000,  0.0138786600000000 ]  - [  -0.0226820400000000, -0.0002642800000000,  0.0139510300000000 ]  - [  -0.0225313200000000, -0.0001778200000000,  0.0139997600000000 ]  - [  -0.0225240300000000, -0.0001408600000000,  0.0140142000000000 ]  - [  -0.0225297200000000,  0.0002674300000000,  0.0143848000000000 ]  - [  -0.0223462700000000, -0.0009093700000000,  0.0129109200000000 ]  - [  -0.0223372900000000, -0.0005070700000000,  0.0147505200000000 ]  - [  -0.0222618500000000,  0.0015252700000000,  0.0129980700000000 ]  - [  -0.0225154700000000,  0.0002268100000000,  0.0139623200000000 ]  - [  -0.0220477500000000,  0.0001164600000000,  0.0141648600000000 ]  - [  -0.0225173300000000,  0.0001888900000000,  0.0140485400000000 ]  - [  -0.0224143500000000,  0.0002082600000000,  0.0140409200000000 ]  - [   0.0225848900000000,  0.0000924400000000, -0.0139978800000000 ]  - [   0.0225922100000000,  0.0001302100000000, -0.0139839000000000 ]  - [   0.0225999500000000, -0.0000258500000000, -0.0141182000000000 ]  - [   0.0224357100000000,  0.0000090800000000, -0.0140473900000000 ]  - [   0.0225184600000000,  0.0000354000000000, -0.0140248400000000 ]  - [   0.0225040200000000,  0.0001520500000000, -0.0139432000000000 ]  - [   0.0778599100000000,  0.0017083400000000,  0.0046209400000000 ]  - [   0.0225774300000000,  0.0004546700000000, -0.0138717000000000 ]  - [   0.0008944600000000,  0.0001013800000000, -0.0246308900000000 ]  - [   0.0001928700000000, -0.0000666300000000, -0.0241917600000000 ]  - [   0.0250098900000000,  0.0196455900000000, -0.0323108400000000 ]  - [   0.0001917000000000,  0.0000137800000000, -0.0240847500000000 ]  - [   0.0002640000000000,  0.0000327600000000, -0.0239675500000000 ]  - [   0.0001722100000000, -0.0000395700000000, -0.0240497000000000 ]  - [   0.0003370900000000, -0.0000359700000000, -0.0240903500000000 ]  - [   0.0001388300000000, -0.0003258600000000, -0.0239512700000000 ]  - [  -0.0000789100000000, -0.0000364400000000,  0.0240519800000000 ]  - [  -0.0002814200000000, -0.0003264500000000,  0.0241959100000000 ]  - [  -0.0001536600000000,  0.0000317900000000,  0.0241726900000000 ]  - [  -0.0002459600000000, -0.0000402200000000,  0.0240915800000000 ]  - [   0.0246985300000000,  0.0200971300000000,  0.0155912400000000 ]  - [  -0.0002266700000000,  0.0000126500000000,  0.0240577300000000 ]  - [   0.0004606500000000,  0.0001041500000000,  0.0235203000000000 ]  - [  -0.0002229100000000, -0.0000663000000000,  0.0239486800000000 ]  - [  -0.0000149500000000, -0.0000151100000000, -0.0027809900000000 ]  - [   0.0000127600000000,  0.0000976300000000, -0.0031339100000000 ]  - [  -0.0000078500000000,  0.0000465900000000, -0.0025694000000000 ]  - [   0.0001016400000000,  0.0000694800000000, -0.0026022300000000 ]  - [  -0.0020709900000000, -0.0050102600000000,  0.0001267100000000 ]  - [   0.0000390800000000, -0.0000068500000000, -0.0023906400000000 ]  - [  -0.0001137300000000, -0.0000129200000000, -0.0025759300000000 ]  - [   0.0001424000000000, -0.0000226400000000, -0.0024516000000000 ]  - [  -0.0002603500000000, -0.0000109900000000,  0.0024460000000000 ]  - [   0.0000013200000000, -0.0000227300000000,  0.0025729900000000 ]  - [  -0.0022242500000000, -0.0049484700000000,  0.0051892500000000 ]  - [  -0.0001033500000000, -0.0000055400000000,  0.0026324500000000 ]  - [  -0.0001506500000000,  0.0000467100000000,  0.0024516500000000 ]  - [  -0.0000384600000000,  0.0000690300000000,  0.0024205100000000 ]  - [  -0.0001583600000000, -0.0000152700000000,  0.0022417800000000 ]  - [  -0.0001241100000000,  0.0001041300000000,  0.0018997700000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0307196000000000, -0.1017478900000000,  0.0430599100000000 ]  - [   0.0000397400000000, -0.0003171000000000,  0.0000187000000000 ]  - [   0.0002145200000000, -0.0001144700000000, -0.0002278200000000 ]  - [   0.0000171400000000, -0.0000585300000000,  0.0000169100000000 ]  - [   0.0000028300000000, -0.0000237000000000,  0.0000364200000000 ]  - [  -0.0001197800000000, -0.0002068700000000,  0.0001028900000000 ]  - [  -0.0000481200000000,  0.0000465000000000, -0.0000566200000000 ]  - [  -0.0000496800000000,  0.0000567000000000, -0.0000312400000000 ]  - [   0.0003674700000000,  0.0010535800000000, -0.0006185200000000 ]  - [  -0.0000313900000000, -0.0002698100000000,  0.0000126700000000 ]  - [   0.0003515200000000,  0.0009843000000000, -0.0005997700000000 ]  - [  -0.0000279000000000, -0.0002689700000000,  0.0000136800000000 ]  - [   0.0000034300000000,  0.0000151000000000,  0.0000365000000000 ]  - [   0.0000680200000000,  0.0000580000000000,  0.0000639200000000 ]  - [   0.0000045600000000,  0.0000145700000000,  0.0000367800000000 ]  - [   0.0000655300000000,  0.0000563500000000,  0.0000639500000000 ]  - [   0.0263802100000000,  0.0001422700000000, -0.0232849600000000 ]  - [   0.0334919800000000, -0.0011124900000000, -0.0182456900000000 ]  - [   0.0286413500000000, -0.0002849200000000, -0.0218630000000000 ]  - [   0.0286358500000000, -0.0000100800000000, -0.0221802800000000 ]  - [   0.0286327900000000,  0.0000592700000000, -0.0220570100000000 ]  - [   0.0286342700000000,  0.0000115500000000, -0.0220390300000000 ]  - [   0.0286028600000000, -0.0000354600000000, -0.0220604900000000 ]  - [   0.0286267400000000, -0.0000259900000000, -0.0220598500000000 ]  - [  -0.0285781900000000, -0.0000359900000000,  0.0220208900000000 ]  - [  -0.0285558800000000, -0.0000264400000000,  0.0220219800000000 ]  - [  -0.0285502500000000,  0.0000573500000000,  0.0220276500000000 ]  - [  -0.0285458000000000,  0.0000105900000000,  0.0220437000000000 ]  - [  -0.0285408200000000, -0.0002814600000000,  0.0222201700000000 ]  - [  -0.0285427400000000, -0.0000104900000000,  0.0219038500000000 ]  - [  -0.0308093500000000,  0.0001464700000000,  0.0207751500000000 ]  - [  -0.0237575000000000, -0.0011085100000000,  0.0258658400000000 ]  - [  -0.0379967200000000, -0.0000728700000000,  0.0038164200000000 ]  - [  -0.0381819900000000, -0.0001040700000000,  0.0038617400000000 ]  - [  -0.0372145100000000, -0.0000431500000000,  0.0038332000000000 ]  - [  -0.0381359100000000, -0.0000683300000000,  0.0042461100000000 ]  - [  -0.0381654700000000,  0.0000782500000000,  0.0039947000000000 ]  - [  -0.0381954000000000, -0.0000881600000000,  0.0040646300000000 ]  - [  -0.0378909700000000,  0.0001878100000000,  0.0045318300000000 ]  - [  -0.0381153100000000,  0.0000982200000000,  0.0038633900000000 ]  - [   0.0383527800000000,  0.0001924300000000, -0.0033431400000000 ]  - [   0.0381211800000000,  0.0000973000000000, -0.0040202500000000 ]  - [   0.0380686500000000,  0.0000837500000000, -0.0038927100000000 ]  - [   0.0380414200000000, -0.0000900100000000, -0.0038187000000000 ]  - [   0.0390163800000000, -0.0000411100000000, -0.0040539300000000 ]  - [   0.0381023600000000, -0.0000704200000000, -0.0036518000000000 ]  - [   0.0382362600000000, -0.0000752300000000, -0.0040743300000000 ]  - [   0.0380590500000000, -0.0001039200000000, -0.0040289700000000 ]  - [   0.0225211000000000, -0.0002035300000000, -0.0139295400000000 ]  - [   0.0226104700000000, -0.0001000100000000, -0.0138713300000000 ]  - [   0.0225427800000000, -0.0001837600000000, -0.0139673300000000 ]  - [   0.0226004100000000, -0.0000204200000000, -0.0139990000000000 ]  - [   0.0218718800000000,  0.0005126400000000, -0.0144592400000000 ]  - [   0.0218796300000000,  0.0006057500000000, -0.0153376300000000 ]  - [   0.0236410400000000,  0.0003862000000000, -0.0141483200000000 ]  - [   0.0231610100000000,  0.0002742800000000, -0.0129683400000000 ]  - [  -0.0223136000000000,  0.0123560900000000,  0.0087419900000000 ]  - [  -0.0226953500000000,  0.0001413400000000,  0.0139480200000000 ]  - [  -0.0226031700000000, -0.0000551400000000,  0.0140600600000000 ]  - [  -0.0225305000000000, -0.0001099600000000,  0.0139074800000000 ]  - [  -0.0226097100000000, -0.0000435800000000,  0.0141001600000000 ]  - [  -0.0224898200000000, -0.0001872900000000,  0.0140886200000000 ]  - [  -0.0225687100000000, -0.0000986000000000,  0.0140216600000000 ]  - [  -0.0225272400000000, -0.0001283600000000,  0.0140590500000000 ]  - [  -0.0214622600000000,  0.0006771100000000,  0.0138587600000000 ]  - [  -0.0219571900000000,  0.0005371900000000,  0.0150193500000000 ]  - [  -0.0232431700000000,  0.0007723000000000,  0.0135455200000000 ]  - 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