# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffe6ca14-f490-4dcf-89a6-1856cde100bc/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 K2PdO2 / Immm (71) / materials id 540584](https://mdr.nims.go.jp/datasets/9e70a2de-73e9-48b2-8c06-5fb5e11c4339)

## 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: "Immm"  number: 71  Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -1.568768715000000,     3.019432420000000,     4.300051945000000 ] # a  - [     1.568768715000000,    -3.019432420000000,     4.300051945000000 ] # b  - [     1.568768715000000,     3.019432420000000,    -4.300051945000000 ] # c  points:  - symbol: Pd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: K  # 2    coordinates: [  0.676262110000000,  0.176262110000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.323737890000000,  0.823737890000000,  0.500000000000000 ]    mass: 39.098300  - symbol: O  # 4    coordinates: [  0.218021750000000,  0.500000000000000,  0.718021750000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.781978250000000,  0.500000000000000,  0.281978250000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.165594035716156,     0.116277665106206 ] # a*  - [     0.318721297294611,     0.000000000000000,     0.116277665106206 ] # b*  - [     0.318721297294611,     0.165594035716156,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.137537430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.038864840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.600103890000000 ] # c  points:  - symbol: Pd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.176262110000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.823737890000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.676262110000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.323737890000000 ]    mass: 39.098300    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.218021750000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.781978250000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.718021750000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.281978250000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [     9.412612290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.077729679999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.200207780000000 ] # c  points:  - symbol: Pd # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 8    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 9    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 11    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 12    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 13    coordinates: [  0.166666666666667,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 15    coordinates: [  0.833333333333333,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 16    coordinates: [  0.166666666666667,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 17    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 18    coordinates: [  0.833333333333333,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 19    coordinates: [  0.166666666666667,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 20    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 21    coordinates: [  0.833333333333333,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 22    coordinates: [  0.166666666666667,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 23    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: Pd # 24    coordinates: [  0.833333333333333,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 1  - symbol: K  # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.088131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.333333333333333,  0.250000000000000,  0.088131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.666666666666667,  0.250000000000000,  0.088131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.000000000000000,  0.750000000000000,  0.088131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.333333333333333,  0.750000000000000,  0.088131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 30    coordinates: [  0.666666666666667,  0.750000000000000,  0.088131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.250000000000000,  0.588131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 32    coordinates: [  0.333333333333333,  0.250000000000000,  0.588131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 33    coordinates: [  0.666666666666667,  0.250000000000000,  0.588131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 34    coordinates: [  0.000000000000000,  0.750000000000000,  0.588131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 35    coordinates: [  0.333333333333333,  0.750000000000000,  0.588131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 36    coordinates: [  0.666666666666667,  0.750000000000000,  0.588131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.411868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.333333333333333,  0.250000000000000,  0.411868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.666666666666667,  0.250000000000000,  0.411868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.000000000000000,  0.750000000000000,  0.411868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.333333333333333,  0.750000000000000,  0.411868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 42    coordinates: [  0.666666666666667,  0.750000000000000,  0.411868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 43    coordinates: [  0.000000000000000,  0.250000000000000,  0.911868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 44    coordinates: [  0.333333333333333,  0.250000000000000,  0.911868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 45    coordinates: [  0.666666666666667,  0.250000000000000,  0.911868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 46    coordinates: [  0.000000000000000,  0.750000000000000,  0.911868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 47    coordinates: [  0.333333333333333,  0.750000000000000,  0.911868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 48    coordinates: [  0.666666666666667,  0.750000000000000,  0.911868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 49    coordinates: [  0.166666666666667,  0.000000000000000,  0.338131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.338131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 51    coordinates: [  0.833333333333333,  0.000000000000000,  0.338131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 52    coordinates: [  0.166666666666667,  0.500000000000000,  0.338131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.338131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 54    coordinates: [  0.833333333333333,  0.500000000000000,  0.338131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 55    coordinates: [  0.166666666666667,  0.000000000000000,  0.838131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.838131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 57    coordinates: [  0.833333333333333,  0.000000000000000,  0.838131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.838131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.838131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.838131055000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 61    coordinates: [  0.166666666666667,  0.000000000000000,  0.161868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.161868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 63    coordinates: [  0.833333333333333,  0.000000000000000,  0.161868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 64    coordinates: [  0.166666666666667,  0.500000000000000,  0.161868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 65    coordinates: [  0.500000000000000,  0.500000000000000,  0.161868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 66    coordinates: [  0.833333333333333,  0.500000000000000,  0.161868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 67    coordinates: [  0.166666666666667,  0.000000000000000,  0.661868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 68    coordinates: [  0.500000000000000,  0.000000000000000,  0.661868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 69    coordinates: [  0.833333333333333,  0.000000000000000,  0.661868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 70    coordinates: [  0.166666666666667,  0.500000000000000,  0.661868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 71    coordinates: [  0.500000000000000,  0.500000000000000,  0.661868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 72    coordinates: [  0.833333333333333,  0.500000000000000,  0.661868945000000 ]    mass: 39.098300    reduced_to: 37  - symbol: O  # 73    coordinates: [  0.166666666666667,  0.109010875000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.109010875000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.833333333333333,  0.109010875000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.166666666666667,  0.609010875000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.500000000000000,  0.609010875000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.833333333333333,  0.609010875000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.166666666666667,  0.109010875000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.109010875000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.833333333333333,  0.109010875000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.166666666666667,  0.609010875000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 83    coordinates: [  0.500000000000000,  0.609010875000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 84    coordinates: [  0.833333333333333,  0.609010875000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 85    coordinates: [  0.166666666666667,  0.390989125000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.500000000000000,  0.390989125000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.833333333333333,  0.390989125000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.166666666666667,  0.890989125000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.500000000000000,  0.890989125000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 90    coordinates: [  0.833333333333333,  0.890989125000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 91    coordinates: [  0.166666666666667,  0.390989125000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 92    coordinates: [  0.500000000000000,  0.390989125000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 93    coordinates: [  0.833333333333333,  0.390989125000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 94    coordinates: [  0.166666666666667,  0.890989125000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 95    coordinates: [  0.500000000000000,  0.890989125000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 96    coordinates: [  0.833333333333333,  0.890989125000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.359010875000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 98    coordinates: [  0.333333333333333,  0.359010875000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 99    coordinates: [  0.666666666666667,  0.359010875000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 100    coordinates: [  0.000000000000000,  0.859010875000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 101    coordinates: [  0.333333333333333,  0.859010875000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 102    coordinates: [  0.666666666666667,  0.859010875000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 103    coordinates: [  0.000000000000000,  0.359010875000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 104    coordinates: [  0.333333333333333,  0.359010875000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 105    coordinates: [  0.666666666666667,  0.359010875000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 106    coordinates: [  0.000000000000000,  0.859010875000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 107    coordinates: [  0.333333333333333,  0.859010875000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 108    coordinates: [  0.666666666666667,  0.859010875000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 109    coordinates: [  0.000000000000000,  0.140989125000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 110    coordinates: [  0.333333333333333,  0.140989125000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 111    coordinates: [  0.666666666666667,  0.140989125000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 112    coordinates: [  0.000000000000000,  0.640989125000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 113    coordinates: [  0.333333333333333,  0.640989125000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 114    coordinates: [  0.666666666666667,  0.640989125000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 115    coordinates: [  0.000000000000000,  0.140989125000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 116    coordinates: [  0.333333333333333,  0.140989125000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 117    coordinates: [  0.666666666666667,  0.140989125000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 118    coordinates: [  0.000000000000000,  0.640989125000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 119    coordinates: [  0.333333333333333,  0.640989125000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 120    coordinates: [  0.666666666666667,  0.640989125000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 85born_effective_charge:- # 1 (Pd)  - [  3.838776820000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.748188050000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.924119170000000 ]- # 2 (K)  - [  1.045199810000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.317490890000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.329367550000000 ]- # 3 (K)  - [  1.045199810000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.317490890000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.329367550000000 ]- # 4 (O)  - [ -2.964588230000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.691584910000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -0.867307970000000 ]- # 5 (O)  - [ -2.964588230000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.691584910000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -0.867307970000000 ]dielectric_constant:  - [  5.634684330000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.794177310000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.509798990000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2764414800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0440702900000000,  0.0000000000000000,  0.0000000000000000 ]  - 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