# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/671ed216-97f3-4596-b5b6-4a3e037a8dd8/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 SrLiAlF6 / P-31c (163) / materials id 6591](https://mdr.nims.go.jp/datasets/e856a625-4e88-4c8e-9812-885f5c836086)

## 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: "P-31c"  number: 163  Hall_symbol: "-P 3 2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.072019560000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.536009780000000,     4.392497790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.233198850000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 6.941000  - symbol: F  # 3    coordinates: [  0.971313320000000,  0.356428250000000,  0.148228630000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.356428250000000,  0.971313320000000,  0.648228630000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.028686680000000,  0.385114940000000,  0.648228630000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.614885060000000,  0.643571750000000,  0.648228630000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.385114940000000,  0.356428250000000,  0.351771370000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.643571750000000,  0.614885060000000,  0.148228630000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.385114940000000,  0.028686680000000,  0.148228630000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.971313320000000,  0.614885060000000,  0.351771370000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.356428250000000,  0.385114940000000,  0.851771370000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.643571750000000,  0.028686680000000,  0.351771370000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.028686680000000,  0.643571750000000,  0.851771370000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.614885060000000,  0.971313320000000,  0.851771370000000 ]    mass: 18.998403  - symbol: Al # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Sr # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.197160122939274,     0.113830449986407,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.227660899972815,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097721153928324 ] # c*unit_cell:  lattice:  - [     5.072019560000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.536009780000000,     4.392497790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.233198850000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.971313320000000,  0.356428250000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.356428250000000,  0.971313320000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.028686680000000,  0.385114940000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.614885060000000,  0.643571750000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.385114940000000,  0.356428250000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.643571750000000,  0.614885060000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.385114940000000,  0.028686680000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.971313320000000,  0.614885060000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.356428250000000,  0.385114940000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.643571750000000,  0.028686680000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.028686680000000,  0.643571750000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.614885060000000,  0.971313320000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Sr # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 17  - symbol: Sr # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 18supercell:  lattice:  - [    10.144039120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.072019560000000,     8.784995580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.233198850000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: F  # 9    coordinates: [  0.485656660000000,  0.178214125000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.985656660000000,  0.178214125000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.485656660000000,  0.678214125000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.985656660000000,  0.678214125000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.178214125000000,  0.485656660000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.678214125000000,  0.485656660000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.178214125000000,  0.985656660000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.678214125000000,  0.985656660000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.014343340000000,  0.192557470000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.514343340000000,  0.192557470000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.014343340000000,  0.692557470000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.514343340000000,  0.692557470000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.307442530000000,  0.321785875000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.807442530000000,  0.321785875000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.307442530000000,  0.821785875000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.807442530000000,  0.821785875000000,  0.648228630000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.192557470000000,  0.178214125000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.692557470000000,  0.178214125000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.192557470000000,  0.678214125000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.692557470000000,  0.678214125000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.321785875000000,  0.307442530000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.821785875000000,  0.307442530000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.321785875000000,  0.807442530000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.821785875000000,  0.807442530000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.192557470000000,  0.014343340000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.692557470000000,  0.014343340000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.192557470000000,  0.514343340000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.692557470000000,  0.514343340000000,  0.148228630000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.485656660000000,  0.307442530000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.985656660000000,  0.307442530000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.485656660000000,  0.807442530000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.985656660000000,  0.807442530000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.178214125000000,  0.192557470000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.678214125000000,  0.192557470000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.178214125000000,  0.692557470000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.678214125000000,  0.692557470000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.321785875000000,  0.014343340000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.821785875000000,  0.014343340000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.321785875000000,  0.514343340000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 48    coordinates: [  0.821785875000000,  0.514343340000000,  0.351771370000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 49    coordinates: [  0.014343340000000,  0.321785875000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.514343340000000,  0.321785875000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.014343340000000,  0.821785875000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.514343340000000,  0.821785875000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.307442530000000,  0.485656660000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.807442530000000,  0.485656660000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.307442530000000,  0.985656660000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 56    coordinates: [  0.807442530000000,  0.985656660000000,  0.851771370000000 ]    mass: 18.998403    reduced_to: 53  - symbol: Al # 57    coordinates: [  0.333333335000000,  0.166666665000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 58    coordinates: [  0.833333335000000,  0.166666665000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 59    coordinates: [  0.333333335000000,  0.666666665000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 60    coordinates: [  0.833333335000000,  0.666666665000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 61    coordinates: [  0.166666665000000,  0.333333335000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 62    coordinates: [  0.666666665000000,  0.333333335000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 63    coordinates: [  0.166666665000000,  0.833333335000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 64    coordinates: [  0.666666665000000,  0.833333335000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Sr # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 69born_effective_charge:- # 1 (Li)  - [  1.112253460000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.112253460000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.945005520000000 ]- # 2 (Li)  - [  1.112253460000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.112253460000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.945005520000000 ]- # 3 (F)  - [ -1.132834710000000,  0.055369770000000,  0.265542560000000 ]  - [  0.076977100000000, -0.957915160000000, -0.192058260000000 ]  - [  0.262067070000000, -0.177319330000000, -1.055927230000000 ]- # 4 (F)  - [ -1.058952923271107,  0.119632769570206, -0.299098612263136 ]  - [  0.098025439367141, -1.031796946728893,  0.133937472612532 ]  - [ -0.284596579272942,  0.138297075247030, -1.055927230000000 ]- # 5 (F)  - [ -0.944337171728893, -0.031852004436225,  0.033556052263136 ]  - [ -0.053459334463514, -1.146412698271106, -0.325995732612532 ]  - [  0.022529509272942, -0.315616405247030, -1.055927230000000 ]- # 6 (F)  - [ -1.132834710000000, -0.055369770000000,  0.265542560000000 ]  - [ -0.076977100000000, -0.957915160000000,  0.192058260000000 ]  - [  0.262067070000000,  0.177319330000000, -1.055927230000000 ]- # 7 (F)  - [ -1.132834710000000, -0.055369770000000,  0.265542560000000 ]  - [ -0.076977100000000, -0.957915160000000,  0.192058260000000 ]  - [  0.262067070000000,  0.177319330000000, -1.055927230000000 ]- # 8 (F)  - [ -0.944337171728893,  0.031852004436225,  0.033556052263136 ]  - [  0.053459334463514, -1.146412698271106,  0.325995732612532 ]  - [  0.022529509272942,  0.315616405247030, -1.055927230000000 ]- # 9 (F)  - [ -1.058952923271107, -0.119632769570206, -0.299098612263136 ]  - [ -0.098025439367141, -1.031796946728893, -0.133937472612532 ]  - [ -0.284596579272942, -0.138297075247030, -1.055927230000000 ]- # 10 (F)  - [ -0.944337171728893, -0.031852004436225,  0.033556052263136 ]  - [ -0.053459334463514, -1.146412698271106, -0.325995732612532 ]  - [  0.022529509272942, -0.315616405247030, -1.055927230000000 ]- # 11 (F)  - [ -0.944337171728893,  0.031852004436225,  0.033556052263136 ]  - [  0.053459334463514, -1.146412698271106,  0.325995732612532 ]  - [  0.022529509272942,  0.315616405247030, -1.055927230000000 ]- # 12 (F)  - [ -1.058952923271107,  0.119632769570206, -0.299098612263136 ]  - [  0.098025439367141, -1.031796946728893,  0.133937472612532 ]  - [ -0.284596579272942,  0.138297075247030, -1.055927230000000 ]- # 13 (F)  - [ -1.132834710000000,  0.055369770000000,  0.265542560000000 ]  - [  0.076977100000000, -0.957915160000000, -0.192058260000000 ]  - [  0.262067070000000, -0.177319330000000, -1.055927230000000 ]- # 14 (F)  - [ -1.058952923271107, -0.119632769570206, -0.299098612263136 ]  - [ -0.098025439367141, -1.031796946728893, -0.133937472612532 ]  - [ -0.284596579272942, -0.138297075247030, -1.055927230000000 ]- # 15 (Al)  - [  2.802430800000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.802430800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.763190910000000 ]- # 16 (Al)  - [  2.802430800000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.802430800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.763190910000000 ]- # 17 (Sr)  - [  2.357565350000000, -0.044081720000000,  0.000000000000000 ]  - [  0.044081730000000,  2.357565350000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.627366960000000 ]- # 18 (Sr)  - [  2.357565345647724,  0.044081727538363,  0.000000000000000 ]  - [ -0.044081722461637,  2.357565354352275,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.627366960000000 ]dielectric_constant:  - [  2.045398280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.045398280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.067703160000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0404016600000000,  0.0002423900000000,  0.0000070100000000 ]  - [   0.0025953600000000, -0.0000004700000000, -0.0000968300000000 ]  - [   0.0003192600000000, -0.0013154300000000,  0.0000483300000000 ]  - [   0.0003154600000000,  0.0013124800000000,  0.0000487100000000 ]  - [   0.0000657200000000, -0.0002560600000000, -0.0000222900000000 ]  - [   0.0000675900000000,  0.0002568300000000, -0.0000215900000000 ]  - [  -0.0003775300000000, -0.0000001000000000,  0.0000438000000000 ]  - [   0.0003812200000000,  0.0000009700000000, -0.0000000900000000 ]  - [  -0.0027636600000000,  0.0010439500000000,  0.0005809200000000 ]  - [   0.0051209700000000, -0.0012890700000000, -0.0010722500000000 ]  - [   0.0010113100000000, -0.0011637900000000,  0.0002449100000000 ]  - [  -0.0005832800000000,  0.0006190600000000,  0.0001715700000000 ]  - [   0.0008579300000000,  0.0000907500000000,  0.0003783200000000 ]  - [  -0.0007473100000000,  0.0000697400000000, -0.0003166700000000 ]  - [  -0.0000157600000000,  0.0004469500000000, -0.0002714400000000 ]  - [  -0.0001374200000000, -0.0003243200000000,  0.0000833200000000 ]  - [   0.0007245600000000, -0.0002655200000000,  0.0002654200000000 ]  - [  -0.0005187100000000,  0.0000353100000000, -0.0000977000000000 ]  - [  -0.0002694900000000,  0.0006726600000000,  0.0004365400000000 ]  - [   0.0001206400000000, -0.0005208800000000, -0.0003583900000000 ]  - [   0.0005898200000000,  0.0000283400000000, -0.0006882000000000 ]  - [  -0.0006850100000000, -0.0001522300000000,  0.0005845400000000 ]  - [   0.0000858400000000,  0.0001895000000000, -0.0000312300000000 ]  - [   0.0001166800000000, -0.0000423900000000, -0.0001658600000000 ]  - [   0.0051724900000000,  0.0011682900000000, -0.0009680600000000 ]  - [  -0.0028308500000000, -0.0010390100000000,  0.0006071200000000 ]  - [   0.0009318700000000,  0.0011615900000000,  0.0002808000000000 ]  - [  -0.0006481900000000, -0.0006235300000000,  0.0002002800000000 ]  - [   0.0036407300000000,  0.0000803500000000, -0.0002721100000000 ]  - [  -0.0029085600000000,  0.0001948600000000, -0.0013787600000000 ]  - [   0.0000390900000000,  0.0011128800000000, -0.0000663300000000 ]  - [   0.0000317800000000, -0.0006101100000000,  0.0001053700000000 ]  - [   0.0001690600000000,  0.0028255800000000,  0.0010918700000000 ]  - [  -0.0013576800000000, -0.0014401100000000, -0.0005565300000000 ]  - [   0.0053809800000000,  0.0009423900000000,  0.0010963900000000 ]  - [  -0.0013928700000000, -0.0006147600000000, -0.0003191900000000 ]  - [  -0.0028869900000000, -0.0001296200000000, -0.0013601800000000 ]  - [   0.0031635500000000, -0.0000973000000000,  0.0000468000000000 ]  - [   0.0000755400000000, -0.0010433100000000, -0.0000366200000000 ]  - [   0.0000646000000000,  0.0006666400000000,  0.0001327500000000 ]  - [   0.0007635800000000,  0.0002051300000000,  0.0002950600000000 ]  - [  -0.0004848200000000, -0.0000938800000000, -0.0000681100000000 ]  - [   0.0001539500000000,  0.0004622000000000, -0.0003298700000000 ]  - [  -0.0002326400000000, -0.0007345500000000,  0.0004673000000000 ]  - [  -0.0013180500000000,  0.0013850500000000, -0.0005279700000000 ]  - [   0.0002001900000000, -0.0028753900000000,  0.0011210300000000 ]  - [   0.0054461800000000, -0.0009481300000000,  0.0011626000000000 ]  - [  -0.0013564600000000,  0.0005521000000000, -0.0002908000000000 ]  - [   0.0005184500000000, -0.0000270000000000, -0.0006578800000000 ]  - [  -0.0007527200000000,  0.0001540900000000,  0.0006169200000000 ]  - [   0.0000488300000000,  0.0000439500000000, -0.0001349100000000 ]  - [   0.0000178400000000, -0.0001852900000000, -0.0000008900000000 ]  - [   0.0008967400000000, -0.0000318500000000,  0.0004079100000000 ]  - [  -0.0007127900000000, -0.0000132700000000, -0.0002867400000000 ]  - [  -0.0001005000000000,  0.0003826000000000,  0.0001141500000000 ]  - [   0.0000183800000000, -0.0003890900000000, -0.0002422200000000 ]  - [   0.0129437300000000, -0.0113421100000000,  0.0014866800000000 ]  - [   0.0128603300000000,  0.0112180000000000,  0.0014748600000000 ]  - [  -0.0066355900000000, -0.0000389000000000, -0.0029619000000000 ]  - [   0.0015147100000000,  0.0000065800000000, -0.0000000600000000 ]  - [  -0.0022188900000000,  0.0000019100000000,  0.0000004400000000 ]  - [   0.0018504300000000,  0.0000004900000000, -0.0001847600000000 ]  - [  -0.0000391600000000, -0.0010901200000000,  0.0000928200000000 ]  - [  -0.0000413600000000,  0.0010911900000000,  0.0000916200000000 ]  - [  -0.0030862100000000,  0.0006488400000000,  0.0006923400000000 ]  - [   0.0014121400000000, -0.0002717900000000, -0.0000022900000000 ]  - [   0.0019300900000000, -0.0021197900000000,  0.0032663500000000 ]  - [   0.0018168100000000,  0.0035996400000000, -0.0039680800000000 ]  - [  -0.0030795800000000, -0.0006370900000000,  0.0006819500000000 ]  - [   0.0014118100000000,  0.0002637500000000,  0.0000017400000000 ]  - [   0.0018212100000000, -0.0035861800000000, -0.0039506800000000 ]  - [   0.0019163100000000,  0.0021354200000000,  0.0032789400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0267009200000000 ]  - [  -0.0000974000000000, -0.0000003900000000, -0.0010201200000000 ]  - [   0.0000490400000000, -0.0000841600000000, -0.0010201200000000 ]  - [   0.0000483600000000,  0.0000845500000000, -0.0010201200000000 ]  - [  -0.0000196600000000, -0.0000391900000000,  0.0009260100000000 ]  - [  -0.0000241100000000,  0.0000366200000000,  0.0009260100000000 ]  - [   0.0000437700000000,  0.0000025700000000,  0.0009260100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005823300000000 ]  - [   0.0010661700000000, -0.0005353600000000,  0.0006378300000000 ]  - [  -0.0014478100000000, -0.0000309900000000,  0.0065462300000000 ]  - [   0.0005008800000000,  0.0007694200000000,  0.0016021200000000 ]  - [  -0.0003822900000000,  0.0002442400000000,  0.0007330300000000 ]  - [  -0.0001186400000000, -0.0000554000000000, -0.0017467400000000 ]  - [  -0.0004049400000000,  0.0001404000000000, -0.0007754000000000 ]  - [  -0.0003470100000000,  0.0002612700000000, -0.0008187400000000 ]  - [  -0.0000585400000000,  0.0001205200000000, -0.0005364200000000 ]  - [   0.0001072900000000, -0.0000750500000000, -0.0017467400000000 ]  - [  -0.0000751100000000, -0.0001109600000000, -0.0005364200000000 ]  - [   0.0000808800000000, -0.0004208900000000, -0.0007754000000000 ]  - [  -0.0000527600000000, -0.0004311500000000, -0.0008187400000000 ]  - [   0.0000113400000000,  0.0001304400000000, -0.0017467400000000 ]  - [   0.0003997700000000,  0.0001698800000000, -0.0008187400000000 ]  - [   0.0001336500000000, -0.0000095600000000, -0.0005364200000000 ]  - [   0.0003240600000000,  0.0002804900000000, -0.0007754000000000 ]  - [  -0.0014072700000000, -0.0001200800000000,  0.0066946800000000 ]  - [   0.0009944400000000,  0.0005337800000000,  0.0006685600000000 ]  - [   0.0004298200000000, -0.0007694700000000,  0.0016359900000000 ]  - [  -0.0004495900000000, -0.0002458800000000,  0.0007642500000000 ]  - [   0.0007507500000000, -0.0012383500000000,  0.0065462300000000 ]  - [  -0.0009167800000000,  0.0000490600000000,  0.0016021200000000 ]  - [  -0.0000694500000000,  0.0011910100000000,  0.0006378300000000 ]  - [  -0.0000203800000000, -0.0004531900000000,  0.0007330300000000 ]  - [   0.0004159000000000, -0.0008184800000000,  0.0016021200000000 ]  - [  -0.0009967200000000, -0.0006556500000000,  0.0006378300000000 ]  - [   0.0006970700000000,  0.0012693400000000,  0.0065462300000000 ]  - [   0.0004026600000000,  0.0002089500000000,  0.0007330300000000 ]  - [  -0.0008812900000000,  0.0000125000000000,  0.0016359900000000 ]  - [   0.0005996500000000,  0.0012787700000000,  0.0066946800000000 ]  - [  -0.0000349600000000, -0.0011281000000000,  0.0006685600000000 ]  - [   0.0000118500000000,  0.0005122900000000,  0.0007642500000000 ]  - [   0.0001390300000000,  0.0000203800000000, -0.0017128700000000 ]  - [  -0.0000419800000000,  0.0000524300000000, -0.0005086100000000 ]  - [  -0.0000176600000000,  0.0003704000000000, -0.0007903300000000 ]  - [   0.0001133700000000,  0.0003613000000000, -0.0007469400000000 ]  - [  -0.0009594800000000,  0.0005943200000000,  0.0006685600000000 ]  - [   0.0004514700000000,  0.0007569700000000,  0.0016359900000000 ]  - [   0.0008076300000000, -0.0011586900000000,  0.0066946800000000 ]  - [   0.0004377300000000, -0.0002664100000000,  0.0007642500000000 ]  - [  -0.0000518600000000, -0.0001305900000000, -0.0017128700000000 ]  - [   0.0003296100000000, -0.0001699100000000, -0.0007903300000000 ]  - [   0.0002562100000000, -0.0002788300000000, -0.0007469400000000 ]  - [   0.0000664000000000,  0.0000101400000000, -0.0005086100000000 ]  - [  -0.0000871600000000,  0.0001102100000000, -0.0017128700000000 ]  - [  -0.0003695800000000, -0.0000824700000000, -0.0007469400000000 ]  - [  -0.0000244200000000, -0.0000625700000000, -0.0005086100000000 ]  - [  -0.0003119500000000, -0.0002005000000000, -0.0007903300000000 ]  - [   0.0015198600000000,  0.0026920100000000, -0.0105261300000000 ]  - [   0.0015714200000000, -0.0026622500000000, -0.0105261300000000 ]  - [  -0.0030912800000000, -0.0000297700000000, -0.0105261300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0022681500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0049674900000000 ]  - [  -0.0001914400000000, -0.0000002600000000,  0.0017860000000000 ]  - [   0.0000959400000000, -0.0001656600000000,  0.0017860000000000 ]  - [   0.0000955000000000,  0.0001659200000000,  0.0017860000000000 ]  - [  -0.0005556700000000,  0.0037941200000000,  0.0023584500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004318800000000 ]  - [   0.0035636400000000, -0.0014158300000000,  0.0023584500000000 ]  - [  -0.0030079700000000, -0.0023782800000000,  0.0023584500000000 ]  - [  -0.0005516100000000, -0.0038149700000000,  0.0023490100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004277800000000 ]  - [  -0.0030280600000000,  0.0023852000000000,  0.0023490100000000 ]  - [   0.0035796700000000,  0.0014297700000000,  0.0023490100000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0027948800000000,  0.0005681600000000,  0.0010246600000000 ]  - [   0.0052125500000000, -0.0010182500000000, -0.0013685900000000 ]  - [   0.0009670700000000, -0.0023997400000000,  0.0004613500000000 ]  - [  -0.0006159000000000,  0.0010258600000000, -0.0004186100000000 ]  - [   0.0005509700000000, -0.0001258600000000, -0.0000217700000000 ]  - [  -0.0007210300000000,  0.0000033500000000,  0.0003654400000000 ]  - [   0.0000805900000000,  0.0005116100000000,  0.0002904600000000 ]  - [   0.0000507000000000, -0.0002536200000000,  0.0001000800000000 ]  - [  -0.1015981400000000,  0.0012849100000000,  0.0469093100000000 ]  - [   0.0027685400000000, -0.0000378200000000, -0.0003819700000000 ]  - [   0.0002080200000000, -0.0010716400000000,  0.0000440600000000 ]  - [   0.0000950700000000,  0.0011936600000000,  0.0001846200000000 ]  - [   0.0002520800000000, -0.0000875200000000, -0.0000157700000000 ]  - [  -0.0004349200000000,  0.0001552400000000, -0.0003839800000000 ]  - [  -0.0002341500000000,  0.0002707400000000, -0.0004337600000000 ]  - [   0.0001373800000000, -0.0001136500000000, -0.0002712800000000 ]  - [   0.0004325900000000, -0.0001030800000000, -0.0000949900000000 ]  - [  -0.0005941800000000,  0.0000200500000000, -0.0004847800000000 ]  - [  -0.0001147600000000,  0.0002133600000000, -0.0000571400000000 ]  - [   0.0001877200000000, -0.0006317200000000, -0.0006079500000000 ]  - [   0.0001302800000000, -0.0001081900000000, -0.0002327600000000 ]  - [   0.0001262300000000,  0.0003246300000000, -0.0003253600000000 ]  - [  -0.0002451200000000, -0.0000275900000000, -0.0002181900000000 ]  - [   0.0003356600000000,  0.0000480800000000, -0.0002368000000000 ]  - [   0.0022809700000000,  0.0002519200000000, -0.0025831600000000 ]  - [   0.0027185300000000, -0.0003286200000000,  0.0043119900000000 ]  - [  -0.0001415700000000,  0.0001796400000000,  0.0000996500000000 ]  - [  -0.0001403600000000, -0.0001245100000000,  0.0002080900000000 ]  - [   0.0174785900000000, -0.0111744800000000,  0.0000873000000000 ]  - [   0.0060529200000000,  0.0025652900000000,  0.0003408200000000 ]  - [  -0.0012608100000000, -0.0012077700000000,  0.0010767700000000 ]  - [   0.0006825900000000,  0.0004604000000000, -0.0000853800000000 ]  - [   0.0151858000000000,  0.0125250700000000,  0.0005401200000000 ]  - [   0.0032427100000000, -0.0013881000000000,  0.0006932800000000 ]  - [   0.0009959300000000, -0.0006410700000000,  0.0002308700000000 ]  - [  -0.0012799600000000,  0.0016515200000000,  0.0001650700000000 ]  - [  -0.0025741900000000, -0.0054122700000000, -0.0092754000000000 ]  - [   0.0015176400000000,  0.0003750900000000,  0.0004563000000000 ]  - 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[  -0.0001611800000000,  0.0005603600000000, -0.0003717600000000 ]  - [  -0.0017056200000000,  0.0001486000000000, -0.0004854800000000 ]  - [   0.0010693800000000,  0.0000155200000000,  0.0001661500000000 ]  - [   0.0538244000000000,  0.0023837200000000, -0.0242809900000000 ]  - [  -0.0072332100000000,  0.0005644000000000, -0.0022962200000000 ]  - [  -0.0003064500000000,  0.0020622600000000, -0.0006376400000000 ]  - [  -0.0002733500000000, -0.0021058300000000, -0.0004127300000000 ]  - [  -0.0011489600000000,  0.0004979000000000, -0.0002191500000000 ]  - [   0.0015234300000000, -0.0012235000000000,  0.0016931800000000 ]  - [   0.0009653700000000, -0.0002978800000000,  0.0004412300000000 ]  - [  -0.0015603900000000,  0.0005533500000000,  0.0009293400000000 ]  - [  -0.0038889800000000, -0.0009978600000000, -0.0024099900000000 ]  - [   0.0071348200000000, -0.0045984200000000, -0.0048148800000000 ]  - [  -0.0014443200000000, -0.0017918100000000,  0.0007034900000000 ]  - [   0.0020102700000000,  0.0033968200000000, -0.0025403300000000 ]  - [  -0.0015581900000000, -0.0006038500000000,  0.0010677600000000 ]  - [   0.0023282900000000,  0.0007999500000000, -0.0004562200000000 ]  - [  -0.0005411300000000, -0.0007956900000000, -0.0002120400000000 ]  - [   0.0000668900000000,  0.0015791100000000,  0.0014563000000000 ]- atom:    9  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0027996000000000, -0.0005708900000000, -0.0010351800000000 ]  - [  -0.0050820200000000,  0.0011800100000000,  0.0014872100000000 ]  - [  -0.0009789900000000,  0.0023925400000000, -0.0004693700000000 ]  - [   0.0006156500000000, -0.0010189300000000,  0.0004139400000000 ]  - [  -0.0005568800000000,  0.0001248400000000,  0.0000200500000000 ]  - [   0.0007198600000000, -0.0000024000000000, -0.0003634000000000 ]  - [  -0.0000832000000000, -0.0005111200000000, -0.0002888300000000 ]  - [  -0.0000513900000000,  0.0002558800000000, -0.0000991100000000 ]  - [   0.1051758800000000, -0.0010419200000000, -0.0495265400000000 ]  - [  -0.0026979200000000,  0.0000306900000000,  0.0003519100000000 ]  - [  -0.0001423600000000,  0.0010662700000000, -0.0000750800000000 ]  - [  -0.0000327700000000, -0.0011987900000000, -0.0002132600000000 ]  - [  -0.0002876600000000,  0.0001454300000000, -0.0000160100000000 ]  - [   0.0003953500000000, -0.0001011900000000,  0.0003519900000000 ]  - [   0.0001992600000000, -0.0002143900000000,  0.0004010500000000 ]  - [  -0.0001785700000000,  0.0001668900000000,  0.0002383200000000 ]  - [  -0.0004683400000000,  0.0000432900000000,  0.0000660500000000 ]  - [   0.0005550900000000, -0.0000786100000000,  0.0004555400000000 ]  - [   0.0000776900000000, -0.0002718200000000,  0.0000282000000000 ]  - [  -0.0002215600000000,  0.0005696200000000,  0.0005769700000000 ]  - [  -0.0000556000000000,  0.0001086000000000,  0.0002003200000000 ]  - [  -0.0000602700000000, -0.0003241700000000,  0.0002964000000000 ]  - [   0.0003139100000000,  0.0000302000000000,  0.0001873500000000 ]  - [  -0.0002671500000000, -0.0000497000000000,  0.0002058200000000 ]  - 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