# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64aae87d-f916-4787-a0b5-dc3e70647542/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 Rb3H5Pd / P4/mbm (127) / materials id 643022](https://mdr.nims.go.jp/datasets/d2868843-6a15-4fde-a375-00d1a6df2cff)

## 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: "P4/mbm"  number: 127  Hall_symbol: "-P 4 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.593613590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.593613590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.915587540000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.684505200000000,  0.184505200000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.315494800000000,  0.815494800000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.815494800000000,  0.684505200000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.184505200000000,  0.315494800000000,  0.500000000000000 ]    mass: 85.467800  - symbol: H  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.110064860000000,  0.610064860000000,  0.806097800000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.889935140000000,  0.389935140000000,  0.806097800000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.389935140000000,  0.110064860000000,  0.806097800000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.610064860000000,  0.889935140000000,  0.806097800000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.889935140000000,  0.389935140000000,  0.193902200000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.110064860000000,  0.610064860000000,  0.193902200000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.610064860000000,  0.889935140000000,  0.193902200000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.389935140000000,  0.110064860000000,  0.193902200000000 ]    mass: 1.007940  - symbol: Pd # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [     0.131689608398944,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.131689608398944,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.169044916204553 ] # c*unit_cell:  lattice:  - [     7.593613590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.593613590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.915587540000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.684505200000000,  0.184505200000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.315494800000000,  0.815494800000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.815494800000000,  0.684505200000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.184505200000000,  0.315494800000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.110064860000000,  0.610064860000000,  0.806097800000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.889935140000000,  0.389935140000000,  0.806097800000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.389935140000000,  0.110064860000000,  0.806097800000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.610064860000000,  0.889935140000000,  0.806097800000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.889935140000000,  0.389935140000000,  0.193902200000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.110064860000000,  0.610064860000000,  0.193902200000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.610064860000000,  0.889935140000000,  0.193902200000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.389935140000000,  0.110064860000000,  0.193902200000000 ]    mass: 1.007940    reduced_to: 16  - symbol: Pd # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 17  - symbol: Pd # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 18supercell:  lattice:  - [    15.187227180000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.187227180000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.831175080000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 17    coordinates: [  0.342252600000000,  0.092252600000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.842252600000000,  0.092252600000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 19    coordinates: [  0.342252600000000,  0.592252600000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 20    coordinates: [  0.842252600000000,  0.592252600000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 21    coordinates: [  0.342252600000000,  0.092252600000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 22    coordinates: [  0.842252600000000,  0.092252600000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 23    coordinates: [  0.342252600000000,  0.592252600000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 24    coordinates: [  0.842252600000000,  0.592252600000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 25    coordinates: [  0.157747400000000,  0.407747400000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.657747400000000,  0.407747400000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 27    coordinates: [  0.157747400000000,  0.907747400000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 28    coordinates: [  0.657747400000000,  0.907747400000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 29    coordinates: [  0.157747400000000,  0.407747400000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 30    coordinates: [  0.657747400000000,  0.407747400000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 31    coordinates: [  0.157747400000000,  0.907747400000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 32    coordinates: [  0.657747400000000,  0.907747400000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 33    coordinates: [  0.407747400000000,  0.342252600000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.907747400000000,  0.342252600000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 35    coordinates: [  0.407747400000000,  0.842252600000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 36    coordinates: [  0.907747400000000,  0.842252600000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 37    coordinates: [  0.407747400000000,  0.342252600000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 38    coordinates: [  0.907747400000000,  0.342252600000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 39    coordinates: [  0.407747400000000,  0.842252600000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 40    coordinates: [  0.907747400000000,  0.842252600000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 41    coordinates: [  0.092252600000000,  0.157747400000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.592252600000000,  0.157747400000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 43    coordinates: [  0.092252600000000,  0.657747400000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 44    coordinates: [  0.592252600000000,  0.657747400000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 45    coordinates: [  0.092252600000000,  0.157747400000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 46    coordinates: [  0.592252600000000,  0.157747400000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 47    coordinates: [  0.092252600000000,  0.657747400000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 48    coordinates: [  0.592252600000000,  0.657747400000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: H  # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 52    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 54    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 55    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 65    coordinates: [  0.055032430000000,  0.305032430000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 66    coordinates: [  0.555032430000000,  0.305032430000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 67    coordinates: [  0.055032430000000,  0.805032430000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 68    coordinates: [  0.555032430000000,  0.805032430000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 69    coordinates: [  0.055032430000000,  0.305032430000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 70    coordinates: [  0.555032430000000,  0.305032430000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 71    coordinates: [  0.055032430000000,  0.805032430000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 72    coordinates: [  0.555032430000000,  0.805032430000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 73    coordinates: [  0.444967570000000,  0.194967570000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.944967570000000,  0.194967570000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 75    coordinates: [  0.444967570000000,  0.694967570000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 76    coordinates: [  0.944967570000000,  0.694967570000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 77    coordinates: [  0.444967570000000,  0.194967570000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 78    coordinates: [  0.944967570000000,  0.194967570000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 79    coordinates: [  0.444967570000000,  0.694967570000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 80    coordinates: [  0.944967570000000,  0.694967570000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 81    coordinates: [  0.194967570000000,  0.055032430000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 82    coordinates: [  0.694967570000000,  0.055032430000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 83    coordinates: [  0.194967570000000,  0.555032430000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 84    coordinates: [  0.694967570000000,  0.555032430000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 85    coordinates: [  0.194967570000000,  0.055032430000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 86    coordinates: [  0.694967570000000,  0.055032430000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 87    coordinates: [  0.194967570000000,  0.555032430000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 88    coordinates: [  0.694967570000000,  0.555032430000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 89    coordinates: [  0.305032430000000,  0.444967570000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 90    coordinates: [  0.805032430000000,  0.444967570000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 91    coordinates: [  0.305032430000000,  0.944967570000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 92    coordinates: [  0.805032430000000,  0.944967570000000,  0.403048900000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 93    coordinates: [  0.305032430000000,  0.444967570000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 94    coordinates: [  0.805032430000000,  0.444967570000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 95    coordinates: [  0.305032430000000,  0.944967570000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 96    coordinates: [  0.805032430000000,  0.944967570000000,  0.903048900000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 97    coordinates: [  0.444967570000000,  0.194967570000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 98    coordinates: [  0.944967570000000,  0.194967570000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 99    coordinates: [  0.444967570000000,  0.694967570000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 100    coordinates: [  0.944967570000000,  0.694967570000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 101    coordinates: [  0.444967570000000,  0.194967570000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 102    coordinates: [  0.944967570000000,  0.194967570000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 103    coordinates: [  0.444967570000000,  0.694967570000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 104    coordinates: [  0.944967570000000,  0.694967570000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 97  - symbol: H  # 105    coordinates: [  0.055032430000000,  0.305032430000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 105  - symbol: H  # 106    coordinates: [  0.555032430000000,  0.305032430000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 105  - symbol: H  # 107    coordinates: [  0.055032430000000,  0.805032430000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 105  - symbol: H  # 108    coordinates: [  0.555032430000000,  0.805032430000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 105  - symbol: H  # 109    coordinates: [  0.055032430000000,  0.305032430000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 105  - symbol: H  # 110    coordinates: [  0.555032430000000,  0.305032430000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 105  - symbol: H  # 111    coordinates: [  0.055032430000000,  0.805032430000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 105  - symbol: H  # 112    coordinates: [  0.555032430000000,  0.805032430000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 105  - symbol: H  # 113    coordinates: [  0.305032430000000,  0.444967570000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 113  - symbol: H  # 114    coordinates: [  0.805032430000000,  0.444967570000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 113  - symbol: H  # 115    coordinates: [  0.305032430000000,  0.944967570000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 113  - symbol: H  # 116    coordinates: [  0.805032430000000,  0.944967570000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 113  - symbol: H  # 117    coordinates: [  0.305032430000000,  0.444967570000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 113  - symbol: H  # 118    coordinates: [  0.805032430000000,  0.444967570000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 113  - symbol: H  # 119    coordinates: [  0.305032430000000,  0.944967570000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 113  - symbol: H  # 120    coordinates: [  0.805032430000000,  0.944967570000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 113  - symbol: H  # 121    coordinates: [  0.194967570000000,  0.055032430000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 121  - symbol: H  # 122    coordinates: [  0.694967570000000,  0.055032430000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 121  - symbol: H  # 123    coordinates: [  0.194967570000000,  0.555032430000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 121  - symbol: H  # 124    coordinates: [  0.694967570000000,  0.555032430000000,  0.096951100000000 ]    mass: 1.007940    reduced_to: 121  - symbol: H  # 125    coordinates: [  0.194967570000000,  0.055032430000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 121  - symbol: H  # 126    coordinates: [  0.694967570000000,  0.055032430000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 121  - symbol: H  # 127    coordinates: [  0.194967570000000,  0.555032430000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 121  - symbol: H  # 128    coordinates: [  0.694967570000000,  0.555032430000000,  0.596951100000000 ]    mass: 1.007940    reduced_to: 121  - symbol: Pd # 129    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 129  - symbol: Pd # 130    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 129  - symbol: Pd # 131    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 129  - symbol: Pd # 132    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 129  - symbol: Pd # 133    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 129  - symbol: Pd # 134    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 129  - symbol: Pd # 135    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 129  - symbol: Pd # 136    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 129  - symbol: Pd # 137    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 137  - symbol: Pd # 138    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 137  - symbol: Pd # 139    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 137  - symbol: Pd # 140    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 137  - symbol: Pd # 141    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 137  - symbol: Pd # 142    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 137  - symbol: Pd # 143    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 137  - symbol: Pd # 144    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 137born_effective_charge:- # 1 (Rb)  - [  1.255668630000000, -0.029320340000000,  0.000000000000000 ]  - [  0.029320340000000,  1.255668630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.969419300000000 ]- # 2 (Rb)  - [  1.255668630000000,  0.029320340000000,  0.000000000000000 ]  - [ -0.029320340000000,  1.255668630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.969419300000000 ]- # 3 (Rb)  - [  1.010841790000000,  0.137684160000000,  0.000000000000000 ]  - [  0.137684160000000,  1.010841790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.237531050000000 ]- # 4 (Rb)  - [  1.010841790000000,  0.137684160000000,  0.000000000000000 ]  - [  0.137684160000000,  1.010841790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.237531050000000 ]- # 5 (Rb)  - [  1.010841790000000, -0.137684160000000,  0.000000000000000 ]  - [ -0.137684160000000,  1.010841790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.237531050000000 ]- # 6 (Rb)  - [  1.010841790000000, -0.137684160000000,  0.000000000000000 ]  - [ -0.137684160000000,  1.010841790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.237531050000000 ]- # 7 (H)  - [ -0.996077250000000,  0.081949810000000,  0.000000000000000 ]  - [ -0.081949810000000, -0.996077250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.061927910000000 ]- # 8 (H)  - [ -0.996077250000000, -0.081949810000000,  0.000000000000000 ]  - [  0.081949810000000, -0.996077250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.061927910000000 ]- # 9 (H)  - [ -0.378517080000000, -0.117403900000000,  0.395615470000000 ]  - [ -0.117403900000000, -0.378517080000000,  0.395615470000000 ]  - [  0.407988060000000,  0.407988060000000, -0.537364980000000 ]- # 10 (H)  - [ -0.378517080000000, -0.117403900000000, -0.395615470000000 ]  - [ -0.117403900000000, -0.378517080000000, -0.395615470000000 ]  - [ -0.407988060000000, -0.407988060000000, -0.537364980000000 ]- # 11 (H)  - [ -0.378517080000000,  0.117403900000000, -0.395615470000000 ]  - [  0.117403900000000, -0.378517080000000,  0.395615470000000 ]  - [ -0.407988060000000,  0.407988060000000, -0.537364980000000 ]- # 12 (H)  - [ -0.378517080000000,  0.117403900000000,  0.395615470000000 ]  - [  0.117403900000000, -0.378517080000000, -0.395615470000000 ]  - [  0.407988060000000, -0.407988060000000, -0.537364980000000 ]- # 13 (H)  - [ -0.378517080000000, -0.117403900000000,  0.395615470000000 ]  - [ -0.117403900000000, -0.378517080000000,  0.395615470000000 ]  - [  0.407988060000000,  0.407988060000000, -0.537364980000000 ]- # 14 (H)  - [ -0.378517080000000, -0.117403900000000, -0.395615470000000 ]  - [ -0.117403900000000, -0.378517080000000, -0.395615470000000 ]  - [ -0.407988060000000, -0.407988060000000, -0.537364980000000 ]- # 15 (H)  - [ -0.378517080000000,  0.117403900000000, -0.395615470000000 ]  - [  0.117403900000000, -0.378517080000000,  0.395615470000000 ]  - [ -0.407988060000000,  0.407988060000000, -0.537364980000000 ]- # 16 (H)  - [ -0.378517080000000,  0.117403900000000,  0.395615470000000 ]  - [  0.117403900000000, -0.378517080000000, -0.395615470000000 ]  - [  0.407988060000000, -0.407988060000000, -0.537364980000000 ]- # 17 (Pd)  - [ -0.767206640000000,  0.542447780000000,  0.000000000000000 ]  - [  0.542447780000000, -0.767206640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.233093580000000 ]- # 18 (Pd)  - [ -0.767206640000000, -0.542447780000000,  0.000000000000000 ]  - [ -0.542447780000000, -0.767206640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.233093580000000 ]dielectric_constant:  - [  3.316273160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.316273160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.476350160000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0081214900000000,  0.0000004300000000,  0.0000000000000000 ]  - [   0.0011104000000000, -0.0000357200000000,  0.0000000000000000 ]  - [  -0.0000555800000000,  0.0000355300000000,  0.0000000000000000 ]  - [   0.0000731800000000,  0.0000000100000000,  0.0000000000000000 ]  - [  -0.0003243200000000,  0.0000000300000000,  0.0000000000000000 ]  - [   0.0002943800000000,  0.0000012100000000,  0.0000000000000000 ]  - [  -0.0000630800000000, -0.0000012400000000,  0.0000000000000000 ]  - [   0.0000633700000000, -0.0000000500000000,  0.0000000000000000 ]  - [   0.0001463300000000,  0.0006514200000000,  0.0000000000000000 ]  - [   0.0001460400000000, -0.0006866000000000,  0.0000000000000000 ]  - [   0.0001462400000000, -0.0006835200000000,  0.0000000000000000 ]  - [   0.0001457100000000,  0.0006555400000000,  0.0000000000000000 ]  - [   0.0000141100000000,  0.0001369400000000,  0.0000000000000000 ]  - [   0.0000135700000000, -0.0001240200000000,  0.0000000000000000 ]  - [   0.0000142000000000, -0.0001235700000000,  0.0000000000000000 ]  - [   0.0000136400000000,  0.0001375400000000,  0.0000000000000000 ]  - [  -0.0011129000000000, -0.0016147400000000,  0.0009687200000000 ]  - [  -0.0003784300000000, -0.0005454600000000, -0.0001464400000000 ]  - [  -0.0008361200000000, -0.0006332600000000,  0.0000325300000000 ]  - [  -0.0006195300000000, -0.0007717200000000, -0.0000153800000000 ]  - [  -0.0011129000000000, -0.0016147400000000, -0.0009687200000000 ]  - [  -0.0003784300000000, -0.0005454600000000,  0.0001464400000000 ]  - [  -0.0008361200000000, -0.0006332600000000, -0.0000325300000000 ]  - [  -0.0006195300000000, -0.0007717200000000,  0.0000153800000000 ]  - [   0.0003472700000000, -0.0001617900000000, -0.0009715800000000 ]  - [   0.0010760200000000,  0.0009097900000000,  0.0001473100000000 ]  - [   0.0006189200000000,  0.0008209600000000, -0.0000336400000000 ]  - [   0.0008341600000000,  0.0006819200000000,  0.0000154000000000 ]  - [   0.0003472700000000, -0.0001617900000000,  0.0009715800000000 ]  - [   0.0010760200000000,  0.0009097900000000, -0.0001473100000000 ]  - [   0.0006189200000000,  0.0008209600000000,  0.0000336400000000 ]  - [   0.0008341600000000,  0.0006819200000000, -0.0000154000000000 ]  - [   0.0012294600000000,  0.0001125500000000,  0.0017180000000000 ]  - [   0.0010881100000000, -0.0009447000000000, -0.0003668300000000 ]  - [   0.0006542200000000, -0.0007609700000000,  0.0000012200000000 ]  - [   0.0007934100000000, -0.0006883500000000, -0.0000149100000000 ]  - [   0.0012294600000000,  0.0001125500000000, -0.0017180000000000 ]  - [   0.0010881100000000, -0.0009447000000000,  0.0003668300000000 ]  - [   0.0006542200000000, -0.0007609700000000, -0.0000012200000000 ]  - [   0.0007934100000000, -0.0006883500000000,  0.0000149100000000 ]  - [  -0.0002217300000000,  0.0015632900000000, -0.0017096000000000 ]  - [  -0.0003662800000000,  0.0005081800000000,  0.0003679200000000 ]  - [  -0.0007991900000000,  0.0006929400000000, -0.0000017400000000 ]  - [  -0.0006611400000000,  0.0007662300000000,  0.0000148900000000 ]  - [  -0.0002217300000000,  0.0015632900000000,  0.0017096000000000 ]  - [  -0.0003662800000000,  0.0005081800000000, -0.0003679200000000 ]  - [  -0.0007991900000000,  0.0006929400000000,  0.0000017400000000 ]  - [  -0.0006611400000000,  0.0007662300000000, -0.0000148900000000 ]  - [   0.0012140500000000,  0.0000422000000000, -0.0000047300000000 ]  - [  -0.0004463600000000,  0.0000064800000000, -0.0000005500000000 ]  - [   0.0000802500000000, -0.0000340200000000,  0.0000002800000000 ]  - [  -0.0000832100000000,  0.0000134200000000, -0.0000000400000000 ]  - [   0.0012140500000000,  0.0000422000000000,  0.0000047300000000 ]  - [  -0.0004463600000000,  0.0000064800000000,  0.0000005500000000 ]  - [   0.0000802500000000, -0.0000340200000000, -0.0000002800000000 ]  - [  -0.0000832100000000,  0.0000134200000000,  0.0000000400000000 ]  - [  -0.0000643900000000, -0.0002451800000000,  0.0000919000000000 ]  - [  -0.0000324300000000,  0.0002154800000000, -0.0001065300000000 ]  - [  -0.0000335200000000,  0.0002150500000000,  0.0001065200000000 ]  - [  -0.0000638000000000, -0.0002462500000000, -0.0000920100000000 ]  - [  -0.0000643900000000, -0.0002451800000000, -0.0000919000000000 ]  - [  -0.0000324300000000,  0.0002154800000000,  0.0001065300000000 ]  - [  -0.0000335200000000,  0.0002150500000000, -0.0001065200000000 ]  - [  -0.0000638000000000, -0.0002462500000000,  0.0000920100000000 ]  - [  -0.0003536600000000, -0.0003598500000000, -0.0008733000000000 ]  - [  -0.0004123800000000, -0.0003551300000000, -0.0009407800000000 ]  - [  -0.0003519300000000, -0.0003774400000000, -0.0009150300000000 ]  - [  -0.0003739800000000, -0.0003515800000000, -0.0009184000000000 ]  - [  -0.0003858200000000, -0.0005012700000000, -0.0004905400000000 ]  - [  -0.0007830100000000, -0.0006594400000000, -0.0001089500000000 ]  - [  -0.0003394500000000, -0.0003840500000000, -0.0009235600000000 ]  - [  -0.0003804500000000, -0.0003399200000000, -0.0009171700000000 ]  - [   0.0003708100000000,  0.0003645200000000, -0.0009659200000000 ]  - [   0.0003114400000000,  0.0003686900000000, -0.0008994400000000 ]  - [   0.0003722300000000,  0.0003465300000000, -0.0009245200000000 ]  - [   0.0003498200000000,  0.0003723100000000, -0.0009215400000000 ]  - [   0.0003663000000000,  0.0002085300000000, -0.0013576900000000 ]  - [  -0.0000540900000000,  0.0000625900000000, -0.0017263500000000 ]  - [   0.0003847600000000,  0.0003398100000000, -0.0009161200000000 ]  - [   0.0003431300000000,  0.0003837900000000, -0.0009230900000000 ]  - [   0.0004776500000000, -0.0004201900000000, -0.0007979700000000 ]  - [   0.0002786700000000, -0.0003202000000000, -0.0010084300000000 ]  - [   0.0004344900000000, -0.0003684500000000, -0.0008217500000000 ]  - [   0.0003052100000000, -0.0003487100000000, -0.0009949800000000 ]  - [   0.0007798200000000, -0.0005064400000000, -0.0004893600000000 ]  - [   0.0002356000000000, -0.0003004500000000, -0.0010394800000000 ]  - [   0.0005734900000000, -0.0004218900000000, -0.0005787800000000 ]  - [   0.0002790100000000, -0.0003455700000000, -0.0010182300000000 ]  - [  -0.0002458700000000,  0.0003036300000000, -0.0010421700000000 ]  - [  -0.0004451200000000,  0.0004033800000000, -0.0008318700000000 ]  - [  -0.0002893300000000,  0.0003555400000000, -0.0010180300000000 ]  - [  -0.0004187300000000,  0.0003753200000000, -0.0008448500000000 ]  - [   0.0000572200000000,  0.0002199000000000, -0.0013502900000000 ]  - [  -0.0004882600000000,  0.0004229400000000, -0.0008008900000000 ]  - [  -0.0001490300000000,  0.0003018100000000, -0.0012629000000000 ]  - [  -0.0004448700000000,  0.0003784100000000, -0.0008216700000000 ]  - [   0.0003663000000000,  0.0002085300000000,  0.0013576900000000 ]  - [  -0.0000540900000000,  0.0000625900000000,  0.0017263500000000 ]  - [   0.0003847600000000,  0.0003398100000000,  0.0009161200000000 ]  - [   0.0003431300000000,  0.0003837900000000,  0.0009230900000000 ]  - [   0.0003708100000000,  0.0003645200000000,  0.0009659200000000 ]  - [   0.0003114400000000,  0.0003686900000000,  0.0008994400000000 ]  - [   0.0003722300000000,  0.0003465300000000,  0.0009245200000000 ]  - [   0.0003498200000000,  0.0003723100000000,  0.0009215400000000 ]  - [  -0.0003858200000000, -0.0005012700000000,  0.0004905400000000 ]  - [  -0.0007830100000000, -0.0006594400000000,  0.0001089500000000 ]  - [  -0.0003394500000000, -0.0003840500000000,  0.0009235600000000 ]  - [  -0.0003804500000000, -0.0003399200000000,  0.0009171700000000 ]  - [  -0.0003536600000000, -0.0003598500000000,  0.0008733000000000 ]  - [  -0.0004123800000000, -0.0003551300000000,  0.0009407800000000 ]  - [  -0.0003519300000000, -0.0003774400000000,  0.0009150300000000 ]  - [  -0.0003739800000000, -0.0003515800000000,  0.0009184000000000 ]  - [   0.0000572200000000,  0.0002199000000000,  0.0013502900000000 ]  - [  -0.0004882600000000,  0.0004229400000000,  0.0008008900000000 ]  - [  -0.0001490300000000,  0.0003018100000000,  0.0012629000000000 ]  - [  -0.0004448700000000,  0.0003784100000000,  0.0008216700000000 ]  - [  -0.0002458700000000,  0.0003036300000000,  0.0010421700000000 ]  - [  -0.0004451200000000,  0.0004033800000000,  0.0008318700000000 ]  - [  -0.0002893300000000,  0.0003555400000000,  0.0010180300000000 ]  - [  -0.0004187300000000,  0.0003753200000000,  0.0008448500000000 ]  - [   0.0007798200000000, -0.0005064400000000,  0.0004893600000000 ]  - [   0.0002356000000000, -0.0003004500000000,  0.0010394800000000 ]  - [   0.0005734900000000, -0.0004218900000000,  0.0005787800000000 ]  - [   0.0002790100000000, -0.0003455700000000,  0.0010182300000000 ]  - [   0.0004776500000000, -0.0004201900000000,  0.0007979700000000 ]  - [   0.0002786700000000, -0.0003202000000000,  0.0010084300000000 ]  - 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