# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d861e976-c835-462d-ba2f-3f850fa87530/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 MgPbF6 / R-3 (148) / materials id 19734](https://mdr.nims.go.jp/datasets/e2c3d858-ac4c-4e15-ae38-6d093ddaac80)

## 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-3"  number: 148  Hall_symbol: "-R 3"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:  - [     2.622683680000002,     1.514207226666665,     4.724948699999995 ] # a  - [    -2.622683769999997,     1.514207076666665,     4.724948699999995 ] # b  - [     0.000000090000003,    -3.028414303333335,     4.724948699999995 ] # c  points:  - symbol: F  # 1    coordinates: [  0.757104090000000,  0.373105270000000,  0.114305070000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.373105270000000,  0.114305070000000,  0.757104090000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.885694930000000,  0.242895900000001,  0.626894730000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.626894730000000,  0.885694930000001,  0.242895900000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.242895900000000,  0.626894730000001,  0.885694930000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.114305070000000,  0.757104090000000,  0.373105270000000 ]    mass: 18.998403  - symbol: Mg # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Pb # 8    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.190644410143222,     0.110068609213883,     0.070547503157724 ] # a*  - [    -0.190644416438412,     0.110068597882542,     0.070547503157724 ] # b*  - [     0.000000006295189,    -0.220137207096425,     0.070547503157724 ] # c*unit_cell:  lattice:  - [     5.245367450000000,     0.000000150000000,     0.000000000000000 ] # a  - [    -2.622683860000000,     4.542621380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.174846100000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.675599280000000,  0.967199740000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.291600460000000,  0.324400720000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.633866410000000,  0.624933790000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.375066210000000,  0.008932620000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.991067380000000,  0.366133590000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.032800260000000,  0.708399540000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.342265950000000,  0.300533070000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.958267120000000,  0.657734050000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.300533070000000,  0.958267120000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.041732880000000,  0.342265950000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.657734050000000,  0.699466930000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.699466930000000,  0.041732880000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.008932620000000,  0.633866410000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.624933790000000,  0.991067380000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.967199740000000,  0.291600460000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.708399540000000,  0.675599280000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.324400720000000,  0.032800260000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.366133590000000,  0.375066210000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Mg # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Pb # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 207.200000    reduced_to: 22supercell:  lattice:  - [    10.490734900000000,     0.000000300000000,     0.000000000000000 ] # a  - [    -5.245367720000000,     9.085242760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.174846100000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.337799640000000,  0.483599870000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.837799640000000,  0.483599870000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.337799640000000,  0.983599870000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.837799640000000,  0.983599870000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.145800230000000,  0.162200360000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.645800230000000,  0.162200360000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.145800230000000,  0.662200360000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 8    coordinates: [  0.645800230000000,  0.662200360000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 9    coordinates: [  0.316933205000000,  0.312466895000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.816933205000000,  0.312466895000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.316933205000000,  0.812466895000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.816933205000000,  0.812466895000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.187533105000000,  0.004466310000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.687533105000000,  0.004466310000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.187533105000000,  0.504466310000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.687533105000000,  0.504466310000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.495533690000000,  0.183066795000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.995533690000000,  0.183066795000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.495533690000000,  0.683066795000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.995533690000000,  0.683066795000000,  0.251828520000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.016400130000000,  0.354199770000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.516400130000000,  0.354199770000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.016400130000000,  0.854199770000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.516400130000000,  0.854199770000000,  0.081504810000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.171132975000000,  0.150266535000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.671132975000000,  0.150266535000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.171132975000000,  0.650266535000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.671132975000000,  0.650266535000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 29    coordinates: [  0.479133560000000,  0.328867025000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.979133560000000,  0.328867025000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 31    coordinates: [  0.479133560000000,  0.828867025000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 32    coordinates: [  0.979133560000000,  0.828867025000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 33    coordinates: [  0.150266535000000,  0.479133560000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.650266535000000,  0.479133560000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 35    coordinates: [  0.150266535000000,  0.979133560000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 36    coordinates: [  0.650266535000000,  0.979133560000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 37    coordinates: [  0.020866440000000,  0.171132975000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.520866440000000,  0.171132975000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 39    coordinates: [  0.020866440000000,  0.671132975000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.520866440000000,  0.671132975000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 41    coordinates: [  0.328867025000000,  0.349733465000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.828867025000000,  0.349733465000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 43    coordinates: [  0.328867025000000,  0.849733465000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.828867025000000,  0.849733465000000,  0.585161860000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 45    coordinates: [  0.349733465000000,  0.020866440000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.849733465000000,  0.020866440000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 47    coordinates: [  0.349733465000000,  0.520866440000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.849733465000000,  0.520866440000000,  0.414838140000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 49    coordinates: [  0.004466310000000,  0.316933205000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 50    coordinates: [  0.504466310000000,  0.316933205000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 51    coordinates: [  0.004466310000000,  0.816933205000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 52    coordinates: [  0.504466310000000,  0.816933205000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 53    coordinates: [  0.312466895000000,  0.495533690000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 54    coordinates: [  0.812466895000000,  0.495533690000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 55    coordinates: [  0.312466895000000,  0.995533690000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 56    coordinates: [  0.812466895000000,  0.995533690000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 57    coordinates: [  0.483599870000000,  0.145800230000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.983599870000000,  0.145800230000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 59    coordinates: [  0.483599870000000,  0.645800230000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 60    coordinates: [  0.983599870000000,  0.645800230000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 61    coordinates: [  0.354199770000000,  0.337799640000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 62    coordinates: [  0.854199770000000,  0.337799640000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 63    coordinates: [  0.354199770000000,  0.837799640000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 64    coordinates: [  0.854199770000000,  0.837799640000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 65    coordinates: [  0.162200360000000,  0.016400130000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 66    coordinates: [  0.662200360000000,  0.016400130000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 67    coordinates: [  0.162200360000000,  0.516400130000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 68    coordinates: [  0.662200360000000,  0.516400130000000,  0.918495190000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 69    coordinates: [  0.183066795000000,  0.187533105000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 70    coordinates: [  0.683066795000000,  0.187533105000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 71    coordinates: [  0.183066795000000,  0.687533105000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 72    coordinates: [  0.683066795000000,  0.687533105000000,  0.748171480000000 ]    mass: 18.998403    reduced_to: 21  - symbol: Mg # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 77    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 78    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 79    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 80    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 81    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 82    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 83    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 84    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Pb # 85    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 86    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 87    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 88    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 89    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 90    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 91    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 93    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 94    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 95    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 96    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 207.200000    reduced_to: 85born_effective_charge:- # 1 (F)  - [ -1.060876500000000, -0.205158590000000,  0.371528140000000 ]  - [ -0.299984580000000, -0.891829510000000,  0.266319520000000 ]  - [  0.378552540000000,  0.231100200000000, -1.010617760000000 ]- # 2 (F)  - [ -0.715357848775988,  0.100499292534931,  0.044875399031655 ]  - [  0.005673304505728, -1.237348161224012, -0.454912567831288 ]  - [  0.010862374778862, -0.443386215890504, -1.010617760000000 ]- # 3 (F)  - [ -1.152824666383584,  0.246898280420560, -0.416403539031655 ]  - [  0.152072291982428, -0.799881343616416,  0.188593047831288 ]  - [ -0.389414914778862,  0.212286015890504, -1.010617759999999 ]- # 4 (F)  - [ -0.715357848775988,  0.100499292534931,  0.044875399031655 ]  - [  0.005673304505728, -1.237348161224012, -0.454912567831288 ]  - [  0.010862374778862, -0.443386215890504, -1.010617760000000 ]- # 5 (F)  - [ -1.060876500000000, -0.205158590000000,  0.371528140000000 ]  - [ -0.299984580000000, -0.891829510000000,  0.266319520000000 ]  - [  0.378552540000000,  0.231100200000000, -1.010617760000000 ]- # 6 (F)  - [ -1.152824666383584,  0.246898280420560, -0.416403539031655 ]  - [  0.152072291982428, -0.799881343616416,  0.188593047831288 ]  - [ -0.389414914778862,  0.212286015890504, -1.010617759999999 ]- # 7 (Mg)  - [  2.265496730000000, -0.449033710000000,  0.000000000000000 ]  - [  0.449033710000000,  2.265496730000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.509691590000000 ]- # 8 (Pb)  - [  3.592621330000000,  0.164555760000000, -0.000000000000000 ]  - [ -0.164555760000000,  3.592621320000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.554014990000000 ]dielectric_constant:  - [  2.414389620000000, -0.000000510000000,  0.000000000000000 ]  - [  0.000000510000000,  2.414389630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.458897700000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000002859666,  0.0000000000000000 ]  forces:  - [  -0.0740748800000000, -0.0367822500000000,  0.0519750700000000 ]  - [   0.0023853700000000,  0.0004588700000000, -0.0006841900000000 ]  - [  -0.0005314000000000, -0.0005038500000000,  0.0004198900000000 ]  - [   0.0009478700000000,  0.0014276100000000, -0.0004960900000000 ]  - [  -0.0016141100000000,  0.0042055900000000,  0.0022625500000000 ]  - [   0.0008899000000000, -0.0006622600000000, -0.0002482200000000 ]  - [   0.0010812500000000, -0.0017674400000000, -0.0002964200000000 ]  - [   0.0051107200000000,  0.0074029500000000,  0.0018676900000000 ]  - [  -0.0038644500000000,  0.0003473200000000, -0.0009308200000000 ]  - [   0.0009789500000000, -0.0000767500000000,  0.0001895600000000 ]  - [  -0.0000081400000000, -0.0007956500000000,  0.0001002900000000 ]  - [   0.0006139000000000,  0.0001708100000000,  0.0007347400000000 ]  - [  -0.0001564800000000,  0.0002804000000000,  0.0000907400000000 ]  - [   0.0002046300000000,  0.0005203400000000,  0.0003217800000000 ]  - [   0.0013231100000000, -0.0033093600000000, -0.0065164000000000 ]  - [   0.0006488000000000,  0.0004172700000000,  0.0009498000000000 ]  - [  -0.0006984500000000, -0.0006008800000000,  0.0010551100000000 ]  - [   0.0000115200000000,  0.0005821500000000, -0.0002736800000000 ]  - [  -0.0015397400000000,  0.0001464200000000,  0.0016781500000000 ]  - [   0.0005624600000000,  0.0000287200000000, -0.0001676900000000 ]  - [   0.0085509300000000,  0.0016931100000000,  0.0022930100000000 ]  - [   0.0099492100000000, -0.0046170700000000,  0.0028233800000000 ]  - [   0.0003354100000000,  0.0003401800000000,  0.0001931200000000 ]  - [  -0.0007963400000000,  0.0006861400000000, -0.0000996500000000 ]  - [   0.0002506800000000,  0.0002284900000000, -0.0004342400000000 ]  - [   0.0002745400000000,  0.0000716200000000, -0.0001339200000000 ]  - [   0.0006221800000000, -0.0001161000000000, -0.0009737200000000 ]  - [   0.0000364000000000, -0.0000944900000000,  0.0001245800000000 ]  - [  -0.0003047000000000, -0.0002593100000000, -0.0003180600000000 ]  - [   0.0001789800000000, -0.0001467000000000, -0.0005369100000000 ]  - [  -0.0002150100000000, -0.0002911800000000, -0.0001831100000000 ]  - [   0.0000160800000000, -0.0001091200000000, -0.0000958000000000 ]  - [  -0.0000778400000000, -0.0000751300000000, -0.0002043000000000 ]  - [   0.0000659400000000, -0.0001200600000000, -0.0000953800000000 ]  - [  -0.0000017500000000, -0.0001076500000000, -0.0001126300000000 ]  - [   0.0000585700000000, -0.0000902000000000, -0.0000551800000000 ]  - [   0.0000470600000000,  0.0001340300000000, -0.0000981400000000 ]  - [   0.0001157800000000,  0.0000609700000000, -0.0000760800000000 ]  - [   0.0001505400000000,  0.0000235500000000, -0.0001341400000000 ]  - [   0.0000387900000000,  0.0000106300000000, -0.0001583900000000 ]  - [  -0.0001379700000000,  0.0000746200000000, -0.0001914500000000 ]  - [   0.0000041300000000,  0.0000434200000000, -0.0001231500000000 ]  - [  -0.0001682900000000, -0.0000411600000000, -0.0000579300000000 ]  - [  -0.0000880500000000,  0.0000748000000000, -0.0000684500000000 ]  - [  -0.0002101900000000,  0.0001111100000000, -0.0001611700000000 ]  - [  -0.0000624300000000,  0.0003341600000000, -0.0002452700000000 ]  - [  -0.0007727700000000,  0.0001318100000000, -0.0006505600000000 ]  - [   0.0002188100000000,  0.0001010700000000, -0.0000383800000000 ]  - [  -0.0000301400000000, -0.0000220300000000,  0.0000554100000000 ]  - [   0.0005486300000000,  0.0000829400000000, -0.0006943700000000 ]  - [   0.0002059600000000,  0.0000014000000000, -0.0001955200000000 ]  - [   0.0001768100000000,  0.0003134500000000, -0.0005617800000000 ]  - [  -0.0003894200000000, -0.0002707300000000, -0.0004164400000000 ]  - [   0.0001724700000000, -0.0002515300000000, -0.0003520700000000 ]  - [  -0.0001000700000000, -0.0002313500000000, -0.0002169400000000 ]  - [  -0.0000129800000000,  0.0001152400000000, -0.0000398300000000 ]  - [   0.0004571600000000, -0.0004818600000000,  0.0001510000000000 ]  - [   0.0002888000000000,  0.0002856600000000,  0.0006821300000000 ]  - [  -0.0019761300000000,  0.0023199400000000, -0.0039858500000000 ]  - [   0.0007663300000000, -0.0002188600000000,  0.0004786000000000 ]  - [   0.0002778700000000, -0.0036183500000000, -0.0039993600000000 ]  - [   0.0005228500000000,  0.0004447400000000,  0.0009708700000000 ]  - [  -0.0003624800000000,  0.0000887400000000,  0.0001934000000000 ]  - [   0.0002187900000000,  0.0005348500000000,  0.0001271800000000 ]  - [  -0.0007202100000000, -0.0005166900000000,  0.0008664100000000 ]  - [   0.0002726300000000,  0.0002901700000000, -0.0001298400000000 ]  - [  -0.0006394500000000, -0.0012674700000000,  0.0025657800000000 ]  - [   0.0015923500000000,  0.0006362100000000, -0.0013621900000000 ]  - [  -0.0005405200000000,  0.0000386100000000, -0.0005985400000000 ]  - [   0.0001298800000000,  0.0000957200000000, -0.0000573000000000 ]  - [  -0.0000051700000000, -0.0000447800000000,  0.0000190900000000 ]  - [  -0.0000795700000000,  0.0002875700000000, -0.0004523900000000 ]  - [  -0.0008845600000000, -0.0020263100000000, -0.0016533300000000 ]  - [   0.0002580100000000,  0.0001605600000000, -0.0000788400000000 ]  - [  -0.0034090800000000,  0.0026625800000000, -0.0030892700000000 ]  - [   0.0243095700000000,  0.0015707200000000, -0.0145900500000000 ]  - [   0.0011747000000000, -0.0006769400000000,  0.0004883100000000 ]  - [  -0.0009473400000000, -0.0007028600000000,  0.0003889300000000 ]  - [   0.0022754100000000,  0.0025908700000000,  0.0015631200000000 ]  - [  -0.0008664400000000, -0.0001468400000000, -0.0005517500000000 ]  - [   0.0003929200000000, -0.0000825100000000,  0.0005643600000000 ]  - [  -0.0003816100000000,  0.0001177700000000,  0.0005475600000000 ]  - [   0.0000016900000000,  0.0001809300000000,  0.0004440200000000 ]  - [  -0.0001080800000000, -0.0002314800000000,  0.0005338100000000 ]  - [   0.0320816600000000,  0.0303275300000000, -0.0284463600000000 ]  - [  -0.0057983200000000,  0.0008734900000000, -0.0031984800000000 ]  - [  -0.0006098500000000,  0.0015209800000000, -0.0000693900000000 ]  - [   0.0004335800000000, -0.0054620900000000, -0.0032860800000000 ]  - [  -0.0000622200000000, -0.0003577000000000,  0.0006437300000000 ]  - [   0.0000580900000000,  0.0001196100000000,  0.0004059100000000 ]  - [  -0.0007031200000000, -0.0000720600000000,  0.0012168500000000 ]  - [   0.0005552200000000,  0.0002436700000000,  0.0006490100000000 ]  - [  -0.0001447900000000,  0.0024054700000000,  0.0013864500000000 ]  - [  -0.0006028800000000, -0.0009093900000000, -0.0008386100000000 ]  - [   0.0033267200000000,  0.0005330000000000,  0.0007390900000000 ]  - [  -0.0014731900000000, -0.0007921300000000,  0.0009636000000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000002859666,  0.0000000000000000 ]  forces:  - [   0.0730789000000000,  0.0376004100000000, -0.0516931000000000 ]  - [  -0.0022328400000000, -0.0003374400000000,  0.0005093500000000 ]  - [   0.0006716500000000,  0.0006175100000000, -0.0005909800000000 ]  - [  -0.0007996000000000, -0.0013061400000000,  0.0003239100000000 ]  - [   0.0016826500000000, -0.0043612100000000, -0.0024400100000000 ]  - [  -0.0008493600000000,  0.0004683400000000,  0.0000674900000000 ]  - [  -0.0010516700000000,  0.0015978500000000,  0.0001224000000000 ]  - [  -0.0049938300000000, -0.0074807100000000, -0.0020326600000000 ]  - [   0.0039452400000000, -0.0004964700000000,  0.0010632000000000 ]  - [  -0.0008823700000000, -0.0000954300000000, -0.0000268500000000 ]  - [   0.0001078100000000,  0.0006226000000000,  0.0000608600000000 ]  - [  -0.0005176000000000, -0.0003383200000000, -0.0005739400000000 ]  - [   0.0002550400000000, -0.0001012200000000,  0.0000770400000000 ]  - [  -0.0001048600000000, -0.0003547000000000, -0.0001580000000000 ]  - [  -0.0012219900000000,  0.0035076800000000,  0.0067399400000000 ]  - [  -0.0005487200000000, -0.0002428100000000, -0.0007776100000000 ]  - [   0.0004890900000000,  0.0005971300000000, -0.0008830000000000 ]  - [  -0.0001812300000000, -0.0005571500000000,  0.0004143300000000 ]  - [   0.0013252300000000, -0.0001551500000000, -0.0015176700000000 ]  - [  -0.0007598600000000, -0.0000218700000000,  0.0003293900000000 ]  - [  -0.0088554200000000, -0.0016945400000000, -0.0024820800000000 ]  - [  -0.0099725600000000,  0.0045963900000000, -0.0029699600000000 ]  - [  -0.0005097800000000, -0.0002716700000000, -0.0003664100000000 ]  - [   0.0006185100000000, -0.0006316900000000, -0.0000721000000000 ]  - [   0.0000942000000000, -0.0002110800000000,  0.0002479200000000 ]  - [   0.0000640100000000, -0.0000574800000000, -0.0000457000000000 ]  - [  -0.0002825800000000,  0.0001335800000000,  0.0007912900000000 ]  - [   0.0002996400000000,  0.0001081900000000, -0.0003022300000000 ]  - [   0.0001351900000000, -0.0000448400000000,  0.0001295200000000 ]  - [  -0.0003442000000000, -0.0001562200000000,  0.0003523500000000 ]  - 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[   0.0007013100000000,  0.0000723200000000, -0.0012199300000000 ]  - [  -0.0005561000000000, -0.0002422300000000, -0.0006472900000000 ]  - [   0.0001509600000000, -0.0024072600000000, -0.0013880400000000 ]  - [   0.0005964200000000,  0.0009079000000000,  0.0008482900000000 ]  - [  -0.0033306900000000, -0.0005280400000000, -0.0007458100000000 ]  - [   0.0014658800000000,  0.0007911000000000, -0.0009467300000000 ]- atom:    1  displacement:    [  -0.0050000002622749,  0.0086602538864199,  0.0000000000000000 ]  forces:  - [   0.0047907000000000, -0.0411519500000000,  0.0126643000000000 ]  - [  -0.0007357000000000, -0.0004585800000000,  0.0002646700000000 ]  - [  -0.0001111700000000,  0.0007144000000000, -0.0001817100000000 ]  - [   0.0008196500000000,  0.0006131800000000, -0.0004373100000000 ]  - [   0.0024463700000000,  0.0051772100000000,  0.0004498800000000 ]  - [  -0.0004261000000000,  0.0007172800000000,  0.0002147600000000 ]  - [  -0.0015036000000000,  0.0010385500000000,  0.0003716200000000 ]  - [   0.0020008800000000, -0.0001076500000000, -0.0001053700000000 ]  - [  -0.0001006700000000,  0.0012954300000000, -0.0033910000000000 ]  - [  -0.0001627300000000, -0.0000268400000000, -0.0000256300000000 ]  - [  -0.0003956400000000,  0.0003491300000000,  0.0002368300000000 ]  - [   0.0004021600000000, -0.0001178000000000,  0.0002552200000000 ]  - [  -0.0000980300000000,  0.0007557700000000,  0.0001453800000000 ]  - [   0.0001061600000000,  0.0006005400000000,  0.0003570600000000 ]  - [  -0.0010748500000000, -0.0011079800000000,  0.0028572000000000 ]  - [  -0.0001052200000000, -0.0005691100000000, -0.0004153400000000 ]  - [  -0.0003210100000000,  0.0003619600000000, -0.0002953400000000 ]  - [   0.0003499900000000,  0.0000975800000000, -0.0002376700000000 ]  - [   0.0007499600000000,  0.0009550900000000,  0.0014019700000000 ]  - [  -0.0004092400000000, -0.0000248300000000,  0.0002850100000000 ]  - [  -0.0008745900000000, -0.0023362000000000,  0.0001416400000000 ]  - [  -0.0070753900000000,  0.0017920600000000, -0.0014918800000000 ]  - 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