# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ed60784-b6ab-443a-bd25-b5852b383ec6/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 K3Cu3P2 / R-3m (166) / materials id 7439](https://mdr.nims.go.jp/datasets/4a7197cd-6386-4830-9219-12fd38248a0b)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.809912630000003,     1.622303813333332,     6.595589083333326 ] # a  - [    -2.809912629999997,     1.622303813333332,     6.595589083333326 ] # b  - [     0.000000000000003,    -3.244607626666668,     6.595589083333326 ] # c  points:  - symbol: P  # 1    coordinates: [  0.743847760000000,  0.743847760000002,  0.743847760000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.256152240000000,  0.256152250000003,  0.256152240000000 ]    mass: 30.973762  - symbol: K  # 3    coordinates: [  0.091584450000000,  0.091584460000002,  0.091584450000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.908415550000000,  0.908415550000003,  0.908415550000000 ]    mass: 39.098300  - symbol: Cu # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000  - symbol: Cu # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000  reciprocal_lattice: # without 2pi  - [     0.177941475710581,     0.102734558901281,     0.050538826649411 ] # a*  - [    -0.177941475710581,     0.102734558901281,     0.050538826649412 ] # b*  - [     0.000000000000000,    -0.205469117802563,     0.050538826649411 ] # c*unit_cell:  lattice:  - [     5.619825260000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.809912630000000,     4.866911440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.786767250000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.743847760000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.922818910000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.077181090000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.256152240000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.410514420000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.589485580000000 ]    mass: 30.973762    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.758251120000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.908415550000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.091584450000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.241748880000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.424917780000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.575082220000000 ]    mass: 39.098300    reduced_to: 9  - symbol: Cu # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 16  - symbol: Cu # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 19    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 16  - symbol: Cu # 20    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 21    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 22    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 16  - symbol: Cu # 23    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 24    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 18supercell:  lattice:  - [    11.239650520000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.619825260000000,     9.733822880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.786767250000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.743847760000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.743847760000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.743847760000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.743847760000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.922818910000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.922818910000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.922818910000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.922818910000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.077181090000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.077181090000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.077181090000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.077181090000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.256152240000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.256152240000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.256152240000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.256152240000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.410514420000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.410514420000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.410514420000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.410514420000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.589485580000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.589485580000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.589485580000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.589485580000000 ]    mass: 30.973762    reduced_to: 5  - symbol: K  # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.758251120000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.758251120000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.758251120000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.758251120000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.908415550000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.908415550000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.908415550000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.908415550000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.091584450000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.091584450000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.091584450000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.091584450000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 41    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 42    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 43    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 44    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 45    coordinates: [  0.333333335000000,  0.166666665000000,  0.241748880000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 46    coordinates: [  0.833333335000000,  0.166666665000000,  0.241748880000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 47    coordinates: [  0.333333335000000,  0.666666665000000,  0.241748880000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 48    coordinates: [  0.833333335000000,  0.666666665000000,  0.241748880000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 49    coordinates: [  0.333333335000000,  0.166666665000000,  0.424917780000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 50    coordinates: [  0.833333335000000,  0.166666665000000,  0.424917780000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 51    coordinates: [  0.333333335000000,  0.666666665000000,  0.424917780000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 52    coordinates: [  0.833333335000000,  0.666666665000000,  0.424917780000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 57    coordinates: [  0.166666665000000,  0.333333335000000,  0.575082220000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 58    coordinates: [  0.666666665000000,  0.333333335000000,  0.575082220000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 59    coordinates: [  0.166666665000000,  0.833333335000000,  0.575082220000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 60    coordinates: [  0.666666665000000,  0.833333335000000,  0.575082220000000 ]    mass: 39.098300    reduced_to: 33  - symbol: Cu # 61    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 62    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 63    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 64    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 65    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 66    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 67    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 68    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 73    coordinates: [  0.333333335000000,  0.416666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 74    coordinates: [  0.833333335000000,  0.416666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 75    coordinates: [  0.333333335000000,  0.916666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 76    coordinates: [  0.833333335000000,  0.916666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 77    coordinates: [  0.083333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 78    coordinates: [  0.583333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 79    coordinates: [  0.083333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 80    coordinates: [  0.583333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 81    coordinates: [  0.083333335000000,  0.416666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 82    coordinates: [  0.583333335000000,  0.416666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 83    coordinates: [  0.083333335000000,  0.916666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 84    coordinates: [  0.583333335000000,  0.916666665000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 85    coordinates: [  0.166666665000000,  0.083333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 86    coordinates: [  0.666666665000000,  0.083333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 87    coordinates: [  0.166666665000000,  0.583333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 88    coordinates: [  0.666666665000000,  0.583333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 61  - symbol: Cu # 89    coordinates: [  0.416666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 90    coordinates: [  0.916666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 91    coordinates: [  0.416666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 92    coordinates: [  0.916666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 65  - symbol: Cu # 93    coordinates: [  0.416666665000000,  0.083333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 94    coordinates: [  0.916666665000000,  0.083333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 95    coordinates: [  0.416666665000000,  0.583333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 69  - symbol: Cu # 96    coordinates: [  0.916666665000000,  0.583333335000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 69born_effective_charge:- # 1 (P)  - [ -1.827384380000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.827384380000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.891096880000000 ]- # 2 (P)  - [ -1.827384380000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.827384380000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.891096880000000 ]- # 3 (K)  - [  1.074452740000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.074452740000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.106166790000000 ]- # 4 (K)  - [  1.222812900000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.222812900000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.662429770000000 ]- # 5 (K)  - [  1.074452740000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.074452740000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.106166790000000 ]- # 6 (Cu)  - [  0.433083220000000,  0.586702930000000, -1.071164510000000 ]  - [  0.586702930000000, -0.244382970000000, -0.618437120000000 ]  - [ -0.371906030000000, -0.214720050000000, -0.030856530000000 ]- # 7 (Cu)  - [ -0.583116064354763,  0.000000000371260, -0.000000001564442 ]  - [  0.000000000373796,  0.771816314354763,  1.236874237290306 ]  - [ -0.000000003001463,  0.429440094801313, -0.030856530000000 ]- # 8 (Cu)  - [  0.433083219354764, -0.586702930375063,  1.071164511564442 ]  - [ -0.586702930369993, -0.244382969354763, -0.618437117290307 ]  - [  0.371906033001462, -0.214720044801313, -0.030856530000001 ]dielectric_constant:  - [  9.720778200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.720778200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.685439830000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0761282600000000, -0.0004874900000000,  0.0012856600000000 ]  - [   0.0011159700000000,  0.0000028800000000,  0.0004555300000000 ]  - [  -0.0000175400000000, -0.0006601200000000,  0.0001839900000000 ]  - [  -0.0000174500000000,  0.0006513300000000,  0.0007283000000000 ]  - [  -0.0001980900000000,  0.0000006600000000, -0.0004606900000000 ]  - [   0.0002262800000000,  0.0000008000000000, -0.0004618400000000 ]  - 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