# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2bb32083-bb9a-4c8a-aec4-cd0caa4b6fd4/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 AlPO4 / P6_3mc (186) / materials id 545974](https://mdr.nims.go.jp/datasets/0dff5daf-dc4b-4d66-96e5-87c485d821d1)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.314638640000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.657319320000000,     4.602612080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.670414320000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.978883900000000,  0.489441940000000,  0.004396960000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.489441940000000,  0.510558060000000,  0.504396960000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.021116100000000,  0.510558060000000,  0.504396960000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.238776390000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.738776390000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.510558060000000,  0.021116100000000,  0.004396960000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.510558060000000,  0.489441940000000,  0.004396960000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.489441940000000,  0.978883900000000,  0.504396960000000 ]    mass: 15.999400  - symbol: P  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.562998420000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.062998420000000 ]    mass: 30.973762  - symbol: Al # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.438234780000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.938234780000000 ]    mass: 26.981539  reciprocal_lattice: # without 2pi  - [     0.188159547193598,     0.108633965085322,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.217267930170643,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.115334742157973 ] # c*unit_cell:  lattice:  - [     5.314638640000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.657319320000000,     4.602612080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.670414320000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.978883900000000,  0.489441940000000,  0.004396960000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.489441940000000,  0.510558060000000,  0.504396960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.021116100000000,  0.510558060000000,  0.504396960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.238776390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.738776390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.510558060000000,  0.021116100000000,  0.004396960000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.510558060000000,  0.489441940000000,  0.004396960000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.489441940000000,  0.978883900000000,  0.504396960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.562998420000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.062998420000000 ]    mass: 30.973762    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.438234780000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.938234780000000 ]    mass: 26.981539    reduced_to: 12supercell:  lattice:  - [    10.629277280000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.314638640000000,     9.205224160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.340828640000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.489441950000000,  0.244720970000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.989441950000000,  0.244720970000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.489441950000000,  0.744720970000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.989441950000000,  0.744720970000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.489441950000000,  0.244720970000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.989441950000000,  0.244720970000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.489441950000000,  0.744720970000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.989441950000000,  0.744720970000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.244720970000000,  0.255279030000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.744720970000000,  0.255279030000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.244720970000000,  0.755279030000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.744720970000000,  0.755279030000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.244720970000000,  0.255279030000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.744720970000000,  0.255279030000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.244720970000000,  0.755279030000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.744720970000000,  0.755279030000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.010558050000000,  0.255279030000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.510558050000000,  0.255279030000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.010558050000000,  0.755279030000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.510558050000000,  0.755279030000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.010558050000000,  0.255279030000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.510558050000000,  0.255279030000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.010558050000000,  0.755279030000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.510558050000000,  0.755279030000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.119388195000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.119388195000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.119388195000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.119388195000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.619388195000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.619388195000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.619388195000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.619388195000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.369388195000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.369388195000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.369388195000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.369388195000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.166666665000000,  0.333333335000000,  0.869388195000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.666666665000000,  0.333333335000000,  0.869388195000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.166666665000000,  0.833333335000000,  0.869388195000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.666666665000000,  0.833333335000000,  0.869388195000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.255279030000000,  0.010558050000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.755279030000000,  0.010558050000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.255279030000000,  0.510558050000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.755279030000000,  0.510558050000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.255279030000000,  0.010558050000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.755279030000000,  0.010558050000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.255279030000000,  0.510558050000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.755279030000000,  0.510558050000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.255279030000000,  0.244720970000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.755279030000000,  0.244720970000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.255279030000000,  0.744720970000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.755279030000000,  0.744720970000000,  0.002198480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.255279030000000,  0.244720970000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.755279030000000,  0.244720970000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.255279030000000,  0.744720970000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.755279030000000,  0.744720970000000,  0.502198480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.244720970000000,  0.489441950000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.744720970000000,  0.489441950000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.244720970000000,  0.989441950000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.744720970000000,  0.989441950000000,  0.252198480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.244720970000000,  0.489441950000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.744720970000000,  0.489441950000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.244720970000000,  0.989441950000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.744720970000000,  0.989441950000000,  0.752198480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: P  # 65    coordinates: [  0.166666665000000,  0.333333335000000,  0.281499210000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.666666665000000,  0.333333335000000,  0.281499210000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 67    coordinates: [  0.166666665000000,  0.833333335000000,  0.281499210000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 68    coordinates: [  0.666666665000000,  0.833333335000000,  0.281499210000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 69    coordinates: [  0.166666665000000,  0.333333335000000,  0.781499210000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 70    coordinates: [  0.666666665000000,  0.333333335000000,  0.781499210000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 71    coordinates: [  0.166666665000000,  0.833333335000000,  0.781499210000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 72    coordinates: [  0.666666665000000,  0.833333335000000,  0.781499210000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 73    coordinates: [  0.333333335000000,  0.166666665000000,  0.031499210000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.833333335000000,  0.166666665000000,  0.031499210000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 75    coordinates: [  0.333333335000000,  0.666666665000000,  0.031499210000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 76    coordinates: [  0.833333335000000,  0.666666665000000,  0.031499210000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 77    coordinates: [  0.333333335000000,  0.166666665000000,  0.531499210000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 78    coordinates: [  0.833333335000000,  0.166666665000000,  0.531499210000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 79    coordinates: [  0.333333335000000,  0.666666665000000,  0.531499210000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 80    coordinates: [  0.833333335000000,  0.666666665000000,  0.531499210000000 ]    mass: 30.973762    reduced_to: 73  - symbol: Al # 81    coordinates: [  0.333333335000000,  0.166666665000000,  0.219117390000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 82    coordinates: [  0.833333335000000,  0.166666665000000,  0.219117390000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 83    coordinates: [  0.333333335000000,  0.666666665000000,  0.219117390000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 84    coordinates: [  0.833333335000000,  0.666666665000000,  0.219117390000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 85    coordinates: [  0.333333335000000,  0.166666665000000,  0.719117390000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 86    coordinates: [  0.833333335000000,  0.166666665000000,  0.719117390000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 87    coordinates: [  0.333333335000000,  0.666666665000000,  0.719117390000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 88    coordinates: [  0.833333335000000,  0.666666665000000,  0.719117390000000 ]    mass: 26.981539    reduced_to: 81  - symbol: Al # 89    coordinates: [  0.166666665000000,  0.333333335000000,  0.469117390000000 ]    mass: 26.981539    reduced_to: 89  - symbol: Al # 90    coordinates: [  0.666666665000000,  0.333333335000000,  0.469117390000000 ]    mass: 26.981539    reduced_to: 89  - symbol: Al # 91    coordinates: [  0.166666665000000,  0.833333335000000,  0.469117390000000 ]    mass: 26.981539    reduced_to: 89  - symbol: Al # 92    coordinates: [  0.666666665000000,  0.833333335000000,  0.469117390000000 ]    mass: 26.981539    reduced_to: 89  - symbol: Al # 93    coordinates: [  0.166666665000000,  0.333333335000000,  0.969117390000000 ]    mass: 26.981539    reduced_to: 89  - symbol: Al # 94    coordinates: [  0.666666665000000,  0.333333335000000,  0.969117390000000 ]    mass: 26.981539    reduced_to: 89  - symbol: Al # 95    coordinates: [  0.166666665000000,  0.833333335000000,  0.969117390000000 ]    mass: 26.981539    reduced_to: 89  - symbol: Al # 96    coordinates: [  0.666666665000000,  0.833333335000000,  0.969117390000000 ]    mass: 26.981539    reduced_to: 89born_effective_charge:- # 1 (O)  - [ -2.339899630000000, -0.801554700000000,  0.553634740000000 ]  - [ -0.801554700000000, -1.414343990000000,  0.319641170000000 ]  - [  0.560114790000000,  0.323382430000000, -1.195039830000000 ]- # 2 (O)  - [ -2.339899632722815,  0.801554700457071,  0.553634743665754 ]  - [  0.801554696398894, -1.414343987277186, -0.319641163650728 ]  - [  0.560114794163069, -0.323382422789354, -1.195039830000000 ]- # 3 (O)  - [ -2.339899630000000, -0.801554700000000, -0.553634740000000 ]  - [ -0.801554700000000, -1.414343990000000, -0.319641170000000 ]  - [ -0.560114790000000, -0.323382430000000, -1.195039830000000 ]- # 4 (O)  - [ -0.965400070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.965400070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.029958330000000 ]- # 5 (O)  - [ -0.965400070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.965400070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.029958330000000 ]- # 6 (O)  - [ -0.951566167277186,  0.000000002586562,  0.000000003665754 ]  - [  0.000000000557474, -2.802677452722815, -0.639282333650728 ]  - [  0.000000004163069, -0.646764852789354, -1.195039830000000 ]- # 7 (O)  - [ -2.339899632722815,  0.801554700457071, -0.553634743665754 ]  - [  0.801554696398894, -1.414343987277186,  0.319641163650728 ]  - [ -0.560114794163069,  0.323382422789354, -1.195039830000000 ]- # 8 (O)  - [ -0.951566167277186,  0.000000002586562, -0.000000003665754 ]  - [  0.000000000557474, -2.802677452722815,  0.639282333650728 ]  - [ -0.000000004163069,  0.646764852789354, -1.195039830000000 ]- # 9 (P)  - [  3.637333960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.637333960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.642929430000000 ]- # 10 (P)  - [  3.637333959999999, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.637333960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.642929430000000 ]- # 11 (Al)  - [  2.959431520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.959431520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.972148380000000 ]- # 12 (Al)  - [  2.959431519999999, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.959431520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.972148380000000 ]dielectric_constant:  - [  2.018730260000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.018730260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.024270330000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.4491703700000000, -0.2290856900000000,  0.1620143100000000 ]  - [   0.0148128400000000,  0.0024870600000000, -0.0014856600000000 ]  - [  -0.0025248400000000, -0.0021934800000000,  0.0007698500000000 ]  - [   0.0061550000000000,  0.0075014300000000, -0.0007400200000000 ]  - [  -0.0000814300000000, -0.0000505400000000, -0.0003117100000000 ]  - [   0.0004421300000000,  0.0002465200000000, -0.0004866100000000 ]  - [  -0.0001093000000000, -0.0000727000000000, -0.0001502400000000 ]  - [   0.0004374800000000,  0.0002474700000000, -0.0005042700000000 ]  - [   0.0026663700000000, -0.0016474700000000, -0.0027229900000000 ]  - [  -0.0008986000000000,  0.0002110500000000,  0.0009060600000000 ]  - [  -0.0002517100000000,  0.0006015900000000, -0.0002100400000000 ]  - [  -0.0001902900000000,  0.0000756600000000,  0.0002826000000000 ]  - [  -0.0008870200000000,  0.0002697800000000,  0.0010661800000000 ]  - [   0.0026550100000000, -0.0016355600000000, -0.0033409900000000 ]  - [  -0.0002487400000000,  0.0000681900000000,  0.0005128600000000 ]  - [  -0.0001870500000000,  0.0003570400000000, -0.0001873600000000 ]  - [   0.0018126000000000,  0.0005382800000000,  0.0004229500000000 ]  - [  -0.0032224300000000, -0.0016971100000000, -0.0017639800000000 ]  - [   0.0011378400000000,  0.0011790800000000,  0.0003156500000000 ]  - [  -0.0007179500000000, -0.0005048300000000, -0.0002673000000000 ]  - [   0.0018098300000000,  0.0007847400000000,  0.0010453100000000 ]  - [  -0.0032146800000000, -0.0016940400000000, -0.0028691900000000 ]  - [   0.0011365200000000,  0.0009311200000000,  0.0006353200000000 ]  - [  -0.0007204000000000, -0.0005057600000000, -0.0003121300000000 ]  - [   0.0052358000000000,  0.0089040000000000, -0.0280839700000000 ]  - [   0.0032393700000000, -0.0008867600000000,  0.0045773400000000 ]  - [  -0.0003951600000000, -0.0006642300000000, -0.0003611100000000 ]  - [   0.0004418100000000,  0.0023241100000000,  0.0036001800000000 ]  - [  -0.0003807000000000, -0.0001663900000000, -0.0008067100000000 ]  - [   0.0003965000000000, -0.0000607100000000, -0.0010828100000000 ]  - [  -0.0000976400000000, -0.0001083000000000, -0.0002620900000000 ]  - [   0.0001024600000000,  0.0003553000000000, -0.0011670400000000 ]  - [   0.0005782300000000, -0.0001444000000000, -0.0013902200000000 ]  - [  -0.0005032600000000, -0.0002358600000000, -0.0004833300000000 ]  - [   0.0001257000000000,  0.0005795800000000, -0.0014048400000000 ]  - [  -0.0001246200000000, -0.0001155000000000, -0.0001364600000000 ]  - [   0.0020140600000000, -0.0008076600000000,  0.0053948900000000 ]  - [   0.0036126100000000,  0.0037540400000000, -0.0194394400000000 ]  - [   0.0000827100000000,  0.0013343400000000,  0.0035057500000000 ]  - [  -0.0001752300000000, -0.0003501500000000, -0.0003653000000000 ]  - [   0.0053651200000000,  0.0308417800000000,  0.0015445200000000 ]  - [   0.0029207000000000, -0.0034629500000000, -0.0000369200000000 ]  - [   0.0014484500000000, -0.0042706700000000, -0.0004285000000000 ]  - [   0.0039884100000000,  0.0213351400000000,  0.0035314600000000 ]  - [  -0.0000171100000000, -0.0002797200000000, -0.0004285600000000 ]  - [   0.0000273800000000, -0.0001797900000000, -0.0003303300000000 ]  - [  -0.0000102000000000, -0.0001985600000000, -0.0003040800000000 ]  - [   0.0000223600000000, -0.0001160200000000, -0.0003785300000000 ]  - [   0.0557870200000000, -0.0014058600000000,  0.0012300900000000 ]  - [   0.0305362700000000, -0.0060642200000000,  0.0045849200000000 ]  - [  -0.0012993700000000,  0.0010288800000000,  0.0000722200000000 ]  - [  -0.0012882200000000,  0.0027107200000000,  0.0000862300000000 ]  - [  -0.0002756900000000,  0.0001360200000000, -0.0004311500000000 ]  - [  -0.0000760900000000,  0.0000662000000000, -0.0003623900000000 ]  - [  -0.0001636300000000,  0.0000720300000000, -0.0003052500000000 ]  - [  -0.0001668200000000,  0.0001179800000000, -0.0003506400000000 ]  - [   0.0004766400000000, -0.0004956100000000, -0.0003066500000000 ]  - [  -0.0003983600000000, -0.0005657200000000,  0.0006380200000000 ]  - [  -0.0002100900000000,  0.0032960900000000, -0.0028156500000000 ]  - [   0.0000557900000000, -0.0005115700000000,  0.0004914000000000 ]  - [   0.0000144200000000, -0.0007575000000000,  0.0009667500000000 ]  - [  -0.0002039700000000,  0.0032928200000000, -0.0035127000000000 ]  - [  -0.0003412500000000, -0.0005357600000000,  0.0006152400000000 ]  - [   0.0003006700000000, -0.0003599700000000, -0.0002266200000000 ]  - [  -0.0037083900000000,  0.0010365800000000,  0.0018380800000000 ]  - [   0.0032019300000000,  0.0014087500000000, -0.0002414700000000 ]  - [  -0.0006723600000000, -0.0036588000000000,  0.0016663000000000 ]  - [   0.0006804100000000,  0.0007237300000000,  0.0000932100000000 ]  - [  -0.0008466200000000, -0.0004178200000000, -0.0051714100000000 ]  - [   0.0015894400000000,  0.0008325900000000,  0.0147351400000000 ]  - [  -0.0006021900000000, -0.0003246700000000, -0.0031685200000000 ]  - [   0.0006431600000000,  0.0005474800000000,  0.0005056600000000 ]  - [   0.2461776500000000,  0.1118207000000000, -0.0803345600000000 ]  - [  -0.0227295000000000,  0.0076354900000000, -0.0065663200000000 ]  - [   0.0028860600000000,  0.0042236300000000,  0.0005180100000000 ]  - [  -0.0026436500000000, -0.0161163800000000, -0.0051742100000000 ]  - [   0.0003157300000000,  0.0001538500000000,  0.0010625200000000 ]  - [  -0.0003099600000000, -0.0000998500000000,  0.0012277700000000 ]  - [   0.0002203100000000,  0.0001514400000000,  0.0004949800000000 ]  - [  -0.0002172900000000, -0.0002065700000000,  0.0013064700000000 ]  - [   0.0025507000000000,  0.0014176200000000,  0.0128529400000000 ]  - [  -0.0013387100000000, -0.0002614000000000, -0.0032378100000000 ]  - [   0.0005925500000000,  0.0005816500000000,  0.0004255700000000 ]  - [  -0.0006560900000000, -0.0008155800000000, -0.0023545500000000 ]  - [   0.0029108900000000,  0.0011883900000000,  0.0003564100000000 ]  - [  -0.0029470400000000,  0.0006240100000000,  0.0012943600000000 ]  - [   0.0005441500000000,  0.0007301100000000,  0.0001084700000000 ]  - [  -0.0005727200000000, -0.0026797400000000,  0.0012560200000000 ]  - [  -0.0001247100000000, -0.0001031100000000,  0.0011572600000000 ]  - [   0.0001329200000000,  0.0000787700000000,  0.0007638200000000 ]  - [  -0.0001540600000000, -0.0000607200000000,  0.0011768800000000 ]  - [   0.0001571100000000,  0.0000841100000000,  0.0004596500000000 ]  - [  -0.0192204400000000,  0.0098633000000000, -0.0077853100000000 ]  - [   0.1118277800000000,  0.0586378600000000, -0.0423751500000000 ]  - [  -0.0006184800000000, -0.0131536100000000, -0.0054101000000000 ]  - [   0.0016455500000000,  0.0023412600000000,  0.0002635900000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.4564414500000000,  0.2337941700000000, -0.1654194300000000 ]  - [  -0.0148090200000000, -0.0024997900000000,  0.0014672500000000 ]  - [   0.0025261900000000,  0.0021802900000000, -0.0007870100000000 ]  - [  -0.0061298300000000, -0.0074945100000000,  0.0007134700000000 ]  - [   0.0000933600000000,  0.0000449300000000,  0.0002889400000000 ]  - [  -0.0004315700000000, -0.0002517400000000,  0.0004638800000000 ]  - [   0.0001170000000000,  0.0000635800000000,  0.0001300000000000 ]  - [  -0.0004265600000000, -0.0002562800000000,  0.0004824100000000 ]  - [  -0.0026489700000000,  0.0016399400000000,  0.0026926700000000 ]  - [   0.0008959600000000, -0.0002101200000000, -0.0009207100000000 ]  - [   0.0002559300000000, -0.0006027500000000,  0.0001880100000000 ]  - [   0.0001947600000000, -0.0000794300000000, -0.0003037900000000 ]  - [   0.0009053800000000, -0.0002775900000000, -0.0010931000000000 ]  - [  -0.0026558200000000,  0.0016346900000000,  0.0033190800000000 ]  - [   0.0002583900000000, -0.0000709700000000, -0.0005352200000000 ]  - [   0.0001968500000000, -0.0003638600000000,  0.0001644900000000 ]  - [  -0.0018187200000000, -0.0005301000000000, -0.0004381400000000 ]  - [   0.0031983700000000,  0.0016993300000000,  0.0017357800000000 ]  - [  -0.0011417000000000, -0.0011666700000000, -0.0003335800000000 ]  - [   0.0007134300000000,  0.0005142100000000,  0.0002502900000000 ]  - [  -0.0018226200000000, -0.0007793700000000, -0.0010718000000000 ]  - [   0.0032030000000000,  0.0017006500000000,  0.0028527400000000 ]  - [  -0.0011433400000000, -0.0009194600000000, -0.0006513600000000 ]  - [   0.0007118600000000,  0.0005135900000000,  0.0002928400000000 ]  - [  -0.0050972300000000, -0.0089732100000000,  0.0283003200000000 ]  - [  -0.0032319700000000,  0.0008762200000000, -0.0043936900000000 ]  - [   0.0003976100000000,  0.0006686300000000,  0.0005033100000000 ]  - [  -0.0004405800000000, -0.0023261500000000, -0.0034591900000000 ]  - [   0.0003833900000000,  0.0001664700000000,  0.0009540300000000 ]  - [  -0.0003966200000000,  0.0000618600000000,  0.0012275200000000 ]  - [   0.0000996100000000,  0.0001082400000000,  0.0003992600000000 ]  - [  -0.0001002000000000, -0.0003578800000000,  0.0013117700000000 ]  - [  -0.0005752200000000,  0.0001449800000000,  0.0015366500000000 ]  - [   0.0005004300000000,  0.0002372300000000,  0.0006165200000000 ]  - [  -0.0001274500000000, -0.0005766300000000,  0.0015513100000000 ]  - [   0.0001243000000000,  0.0001161500000000,  0.0002813600000000 ]  - [  -0.0020150600000000,  0.0008170300000000, -0.0052920600000000 ]  - [  -0.0036427900000000, -0.0037305200000000,  0.0195320100000000 ]  - [  -0.0000847800000000, -0.0013248900000000, -0.0033521900000000 ]  - [   0.0001752900000000,  0.0003467200000000,  0.0004986800000000 ]  - [  -0.0052181200000000, -0.0309368500000000, -0.0015203100000000 ]  - [  -0.0029027300000000,  0.0034188900000000,  0.0000148400000000 ]  - [  -0.0014377300000000,  0.0043084200000000,  0.0004153000000000 ]  - [  -0.0040029200000000, -0.0212662500000000, -0.0035499700000000 ]  - [   0.0000286100000000,  0.0002778000000000,  0.0004106500000000 ]  - [  -0.0000164000000000,  0.0001693100000000,  0.0003088000000000 ]  - [   0.0000228300000000,  0.0001951100000000,  0.0002861600000000 ]  - [  -0.0000100000000000,  0.0001173300000000,  0.0003631400000000 ]  - [  -0.0570543900000000,  0.0013536600000000, -0.0012118900000000 ]  - [  -0.0302310000000000,  0.0060627500000000, -0.0046032500000000 ]  - [   0.0012764700000000, -0.0010060400000000, -0.0000991100000000 ]  - [   0.0012849600000000, -0.0027139800000000, -0.0001067900000000 ]  - [   0.0002700700000000, -0.0001320200000000,  0.0004100800000000 ]  - [   0.0000718300000000, -0.0000620300000000,  0.0003422000000000 ]  - [   0.0001558200000000, -0.0000671600000000,  0.0002834500000000 ]  - [   0.0001525000000000, -0.0001106500000000,  0.0003259100000000 ]  - [  -0.0004839900000000,  0.0004918700000000,  0.0002886400000000 ]  - [   0.0003842100000000,  0.0005668300000000, -0.0006591100000000 ]  - [   0.0001976000000000, -0.0032805900000000,  0.0027853900000000 ]  - [  -0.0000670400000000,  0.0005026200000000, -0.0005058200000000 ]  - [  -0.0000240000000000,  0.0007627800000000, -0.0009939100000000 ]  - [   0.0001909200000000, -0.0032883500000000,  0.0034866500000000 ]  - [   0.0003307400000000,  0.0005326400000000, -0.0006294500000000 ]  - [  -0.0003126700000000,  0.0003684300000000,  0.0002010200000000 ]  - [   0.0036844600000000, -0.0010294900000000, -0.0019419900000000 ]  - [  -0.0031848900000000, -0.0014050100000000,  0.0001409100000000 ]  - [   0.0006702500000000,  0.0036473200000000, -0.0017634400000000 ]  - [  -0.0006854700000000, -0.0007142200000000, -0.0001976500000000 ]  - [   0.0008327300000000,  0.0004221500000000,  0.0051015500000000 ]  - [  -0.0015787400000000, -0.0008270100000000, -0.0148458000000000 ]  - [   0.0005995700000000,  0.0003191600000000,  0.0030552700000000 ]  - [  -0.0006475400000000, -0.0005407800000000, -0.0006002700000000 ]  - [  -0.2582701700000000, -0.1204988000000000,  0.0863697900000000 ]  - [   0.0226831000000000, -0.0075704600000000,  0.0064152800000000 ]  - [  -0.0028751500000000, -0.0042566000000000, -0.0006285100000000 ]  - [   0.0026326500000000,  0.0161262500000000,  0.0050761300000000 ]  - [  -0.0003130500000000, -0.0001568100000000, -0.0011653600000000 ]  - [   0.0003136900000000,  0.0000971500000000, -0.0013286200000000 ]  - [  -0.0002163800000000, -0.0001518400000000, -0.0005958000000000 ]  - [   0.0002208000000000,  0.0002070000000000, -0.0014084500000000 ]  - [  -0.0025525300000000, -0.0014170000000000, -0.0127701500000000 ]  - [   0.0013346400000000,  0.0002596000000000,  0.0032307700000000 ]  - [  -0.0005937100000000, -0.0005806600000000, -0.0004098700000000 ]  - [   0.0006521700000000,  0.0008228200000000,  0.0023787800000000 ]  - [  -0.0029213900000000, -0.0011866800000000, -0.0003408100000000 ]  - [   0.0029465700000000, -0.0006190100000000, -0.0012680300000000 ]  - [  -0.0005428400000000, -0.0007342100000000, -0.0000889400000000 ]  - [   0.0005663700000000,  0.0026840400000000, -0.0012364000000000 ]  - [   0.0001294600000000,  0.0001023000000000, -0.0011347700000000 ]  - [  -0.0001244800000000, -0.0000780200000000, -0.0007426000000000 ]  - [   0.0001590700000000,  0.0000577700000000, -0.0011531300000000 ]  - [  -0.0001561700000000, -0.0000884700000000, -0.0004418300000000 ]  - [   0.0192658800000000, -0.0099452000000000,  0.0078626000000000 ]  - [  -0.1062751200000000, -0.0545211400000000,  0.0395055600000000 ]  - [   0.0006368800000000,  0.0130888800000000,  0.0054139800000000 ]  - [  -0.0016487300000000, -0.0023145100000000, -0.0002341200000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.1640959200000000,  0.0947408300000000, -0.1193685700000000 ]  - [  -0.0014646200000000,  0.0000172600000000, -0.0005304800000000 ]  - [   0.0007693600000000,  0.0004441900000000, -0.0009347100000000 ]  - [  -0.0007173600000000, -0.0012770300000000, -0.0005304800000000 ]  - [  -0.0002963000000000, -0.0001710700000000,  0.0008413400000000 ]  - [  -0.0004731800000000, -0.0002934200000000,  0.0007923300000000 ]  - [  -0.0001352900000000, -0.0000781100000000,  0.0005215800000000 ]  - [  -0.0004907000000000, -0.0002630800000000,  0.0007923300000000 ]  - [  -0.0033388500000000,  0.0021219100000000,  0.0030969600000000 ]  - [   0.0010818500000000, -0.0000980600000000,  0.0001048100000000 ]  - [   0.0005261700000000, -0.0008346700000000,  0.0000393500000000 ]  - [  -0.0001795600000000,  0.0001440200000000,  0.0000610300000000 ]  - [   0.0009075000000000, -0.0002225300000000,  0.0001082800000000 ]  - [  -0.0026981700000000,  0.0016609800000000,  0.0030806800000000 ]  - [  -0.0001996700000000,  0.0002260200000000,  0.0000440900000000 ]  - [   0.0002956800000000, -0.0004105000000000,  0.0000613000000000 ]  - [  -0.0010635400000000, -0.0001332800000000, -0.0000487900000000 ]  - [   0.0028618000000000,  0.0016522600000000,  0.0027904000000000 ]  - [  -0.0006471900000000, -0.0008544200000000, -0.0000487900000000 ]  - [   0.0003042800000000,  0.0001756700000000,  0.0001597400000000 ]  - [  -0.0004322300000000, -0.0001276600000000, -0.0000448400000000 ]  - [   0.0017444900000000,  0.0010071800000000,  0.0027815600000000 ]  - [  -0.0003266700000000, -0.0003105000000000, -0.0000448400000000 ]  - [   0.0002580500000000,  0.0001489800000000,  0.0001628900000000 ]  - [  -0.0269217100000000, -0.0155432600000000,  0.0317466500000000 ]  - [  -0.0003409300000000,  0.0002033000000000, -0.0027330600000000 ]  - [   0.0000820200000000,  0.0000473500000000, -0.0015976700000000 ]  - [   0.0000056000000000, -0.0003969100000000, -0.0027330600000000 ]  - [   0.0002503500000000,  0.0001445400000000,  0.0022727300000000 ]  - [  -0.0002616900000000,  0.0001114500000000,  0.0020905200000000 ]  - 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