# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13b3e2d4-c7df-4dfa-9104-3de2f624e29b/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 Rb2PdSe16 / P-4b2 (117) / materials id 31292](https://mdr.nims.go.jp/datasets/fd9487e0-aecf-4aa0-b77d-265cbcf01250)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-4b2"  number: 117  Hall_symbol: "P -4 -2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    12.529484380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.529484380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.727922000000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.420162110000000,  0.196958200000000,  0.591046740000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.579837890000000,  0.803041800000000,  0.591046740000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.196958200000000,  0.579837890000000,  0.408953260000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.803041800000000,  0.420162110000000,  0.408953260000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.920162110000000,  0.303041800000000,  0.591046740000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.303041800000000,  0.079837890000000,  0.408953260000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.976526940000000,  0.808080500000000,  0.977603500000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.808080500000000,  0.023473060000000,  0.022396500000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.191919500000000,  0.976526940000000,  0.022396500000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.023473060000000,  0.191919500000000,  0.977603500000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.691919500000000,  0.523473060000000,  0.022396500000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.308080500000000,  0.476526940000000,  0.022396500000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.476526940000000,  0.691919500000000,  0.977603500000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.523473060000000,  0.308080500000000,  0.977603500000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.205605130000000,  0.794524430000000,  0.134405040000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.794524430000000,  0.794394870000000,  0.865594960000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.205475570000000,  0.205605130000000,  0.865594960000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.794394870000000,  0.205475570000000,  0.134405040000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.705475570000000,  0.294394870000000,  0.865594960000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.294524430000000,  0.705605130000000,  0.865594960000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.705605130000000,  0.705475570000000,  0.134405040000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.294394870000000,  0.294524430000000,  0.134405040000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.303607490000000,  0.917358070000000,  0.598266610000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.917358070000000,  0.696392510000000,  0.401733390000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.082641930000000,  0.303607490000000,  0.401733390000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.696392510000000,  0.082641930000000,  0.598266610000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.582641930000000,  0.196392510000000,  0.401733390000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.417358070000000,  0.803607490000000,  0.401733390000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.803607490000000,  0.582641930000000,  0.598266610000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.196392510000000,  0.417358070000000,  0.598266610000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.079837890000000,  0.696958200000000,  0.591046740000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.696958200000000,  0.920162110000000,  0.408953260000000 ]    mass: 78.960000  - symbol: Rb # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Pd # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [     0.079811744016876,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.079811744016876,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.148634303429796 ] # c*unit_cell:  lattice:  - [    12.529484380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.529484380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.727922000000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.420162110000000,  0.196958200000000,  0.591046740000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.579837890000000,  0.803041800000000,  0.591046740000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.196958200000000,  0.579837890000000,  0.408953260000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.803041800000000,  0.420162110000000,  0.408953260000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.920162110000000,  0.303041800000000,  0.591046740000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.303041800000000,  0.079837890000000,  0.408953260000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.976526940000000,  0.808080500000000,  0.977603500000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.808080500000000,  0.023473060000000,  0.022396500000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.191919500000000,  0.976526940000000,  0.022396500000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.023473060000000,  0.191919500000000,  0.977603500000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.691919500000000,  0.523473060000000,  0.022396500000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.308080500000000,  0.476526940000000,  0.022396500000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.476526940000000,  0.691919500000000,  0.977603500000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.523473060000000,  0.308080500000000,  0.977603500000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.205605130000000,  0.794524430000000,  0.134405040000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.794524430000000,  0.794394870000000,  0.865594960000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.205475570000000,  0.205605130000000,  0.865594960000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.794394870000000,  0.205475570000000,  0.134405040000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.705475570000000,  0.294394870000000,  0.865594960000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.294524430000000,  0.705605130000000,  0.865594960000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.705605130000000,  0.705475570000000,  0.134405040000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.294394870000000,  0.294524430000000,  0.134405040000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.303607490000000,  0.917358070000000,  0.598266610000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.917358070000000,  0.696392510000000,  0.401733390000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.082641930000000,  0.303607490000000,  0.401733390000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.696392510000000,  0.082641930000000,  0.598266610000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.582641930000000,  0.196392510000000,  0.401733390000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.417358070000000,  0.803607490000000,  0.401733390000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.803607490000000,  0.582641930000000,  0.598266610000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.196392510000000,  0.417358070000000,  0.598266610000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.079837890000000,  0.696958200000000,  0.591046740000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.696958200000000,  0.920162110000000,  0.408953260000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Rb # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Pd # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 37  - symbol: Pd # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 38supercell:  lattice:  - [    12.529484380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.529484380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.455844000000001 ] # c  points:  - symbol: Se # 1    coordinates: [  0.420162110000000,  0.196958200000000,  0.295523370000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.420162110000000,  0.196958200000000,  0.795523370000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.579837890000000,  0.803041800000000,  0.295523370000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.579837890000000,  0.803041800000000,  0.795523370000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 5    coordinates: [  0.196958200000000,  0.579837890000000,  0.204476630000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.196958200000000,  0.579837890000000,  0.704476630000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.803041800000000,  0.420162110000000,  0.204476630000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.803041800000000,  0.420162110000000,  0.704476630000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 9    coordinates: [  0.920162110000000,  0.303041800000000,  0.295523370000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.920162110000000,  0.303041800000000,  0.795523370000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.303041800000000,  0.079837890000000,  0.204476630000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.303041800000000,  0.079837890000000,  0.704476630000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 13    coordinates: [  0.976526940000000,  0.808080500000000,  0.488801750000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.976526940000000,  0.808080500000000,  0.988801750000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.808080500000000,  0.023473060000000,  0.011198250000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.808080500000000,  0.023473060000000,  0.511198250000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 17    coordinates: [  0.191919500000000,  0.976526940000000,  0.011198250000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.191919500000000,  0.976526940000000,  0.511198250000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.023473060000000,  0.191919500000000,  0.488801750000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.023473060000000,  0.191919500000000,  0.988801750000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.691919500000000,  0.523473060000000,  0.011198250000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.691919500000000,  0.523473060000000,  0.511198250000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.308080500000000,  0.476526940000000,  0.011198250000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.308080500000000,  0.476526940000000,  0.511198250000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 25    coordinates: [  0.476526940000000,  0.691919500000000,  0.488801750000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.476526940000000,  0.691919500000000,  0.988801750000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.523473060000000,  0.308080500000000,  0.488801750000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.523473060000000,  0.308080500000000,  0.988801750000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.205605130000000,  0.794524430000000,  0.067202520000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.205605130000000,  0.794524430000000,  0.567202520000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.794524430000000,  0.794394870000000,  0.432797480000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.794524430000000,  0.794394870000000,  0.932797480000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.205475570000000,  0.205605130000000,  0.432797480000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.205475570000000,  0.205605130000000,  0.932797480000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.794394870000000,  0.205475570000000,  0.067202520000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.794394870000000,  0.205475570000000,  0.567202520000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.705475570000000,  0.294394870000000,  0.432797480000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.705475570000000,  0.294394870000000,  0.932797480000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.294524430000000,  0.705605130000000,  0.432797480000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.294524430000000,  0.705605130000000,  0.932797480000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.705605130000000,  0.705475570000000,  0.067202520000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.705605130000000,  0.705475570000000,  0.567202520000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.294394870000000,  0.294524430000000,  0.067202520000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.294394870000000,  0.294524430000000,  0.567202520000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.303607490000000,  0.917358070000000,  0.299133305000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.303607490000000,  0.917358070000000,  0.799133305000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 47    coordinates: [  0.917358070000000,  0.696392510000000,  0.200866695000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.917358070000000,  0.696392510000000,  0.700866695000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 49    coordinates: [  0.082641930000000,  0.303607490000000,  0.200866695000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.082641930000000,  0.303607490000000,  0.700866695000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.696392510000000,  0.082641930000000,  0.299133305000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.696392510000000,  0.082641930000000,  0.799133305000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 53    coordinates: [  0.582641930000000,  0.196392510000000,  0.200866695000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.582641930000000,  0.196392510000000,  0.700866695000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 55    coordinates: [  0.417358070000000,  0.803607490000000,  0.200866695000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.417358070000000,  0.803607490000000,  0.700866695000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.803607490000000,  0.582641930000000,  0.299133305000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.803607490000000,  0.582641930000000,  0.799133305000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 59    coordinates: [  0.196392510000000,  0.417358070000000,  0.299133305000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 60    coordinates: [  0.196392510000000,  0.417358070000000,  0.799133305000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 61    coordinates: [  0.079837890000000,  0.696958200000000,  0.295523370000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.079837890000000,  0.696958200000000,  0.795523370000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.696958200000000,  0.920162110000000,  0.204476630000000 ]    mass: 78.960000    reduced_to: 63  - symbol: Se # 64    coordinates: [  0.696958200000000,  0.920162110000000,  0.704476630000000 ]    mass: 78.960000    reduced_to: 63  - symbol: Rb # 65    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 66    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 67    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 67  - symbol: Rb # 68    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 67  - symbol: Rb # 69    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 70    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 71  - symbol: Rb # 72    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 71  - symbol: Pd # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 73  - symbol: Pd # 74    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 73  - symbol: Pd # 75    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 75  - symbol: Pd # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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