# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2bedf57f-a6fb-449d-be55-db55a2fa710d/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 Rb2Be2O3 / P4_32_12 (96) / materials id 771976](https://mdr.nims.go.jp/datasets/c6a3959b-2743-43dd-801a-2856db288e8c)

## 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: "P4_32_12"  number: 96  Hall_symbol: "P 4nw 2abw"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.427524950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.427524950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.428281050000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.502395120000000,  0.252420170000000,  0.372565510000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.747579830000000,  0.497604880000000,  0.127434490000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.752420170000000,  0.997604880000000,  0.622565510000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.997604880000000,  0.752420170000000,  0.377434490000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.002395120000000,  0.247579830000000,  0.877434490000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.247579830000000,  0.002395120000000,  0.122565510000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.252420170000000,  0.502395120000000,  0.627434490000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.497604880000000,  0.747579830000000,  0.872565510000000 ]    mass: 85.467800  - symbol: Be # 9    coordinates: [  0.528331750000000,  0.221654710000000,  0.846669970000000 ]    mass: 9.012182  - symbol: Be # 10    coordinates: [  0.778345290000000,  0.471668250000000,  0.653330030000000 ]    mass: 9.012182  - symbol: Be # 11    coordinates: [  0.721654710000000,  0.971668250000000,  0.096669970000000 ]    mass: 9.012182  - symbol: Be # 12    coordinates: [  0.971668250000000,  0.721654710000000,  0.903330030000000 ]    mass: 9.012182  - symbol: Be # 13    coordinates: [  0.028331750000000,  0.278345290000000,  0.403330030000000 ]    mass: 9.012182  - symbol: Be # 14    coordinates: [  0.278345290000000,  0.028331750000000,  0.596669970000000 ]    mass: 9.012182  - symbol: Be # 15    coordinates: [  0.221654710000000,  0.528331750000000,  0.153330030000000 ]    mass: 9.012182  - symbol: Be # 16    coordinates: [  0.471668250000000,  0.778345290000000,  0.346669970000000 ]    mass: 9.012182  - symbol: O  # 17    coordinates: [  0.375016790000000,  0.861630840000000,  0.513376350000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.888336420000000,  0.888336420000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.638369160000000,  0.875016790000000,  0.263376350000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.861630840000000,  0.375016790000000,  0.486623650000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.611663580000000,  0.388336420000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.124983210000000,  0.361630840000000,  0.236623650000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.875016790000000,  0.638369160000000,  0.736623650000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.388336420000000,  0.611663580000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.138369160000000,  0.624983210000000,  0.986623650000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.361630840000000,  0.124983210000000,  0.763376350000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.111663580000000,  0.111663580000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.624983210000000,  0.138369160000000,  0.013376350000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.134634350841191,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.134634350841191,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.134620646858805 ] # c*unit_cell:  lattice:  - [     7.427524950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.427524950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.428281050000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.502395120000000,  0.252420170000000,  0.372565510000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.747579830000000,  0.497604880000000,  0.127434490000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.752420170000000,  0.997604880000000,  0.622565510000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.997604880000000,  0.752420170000000,  0.377434490000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.002395120000000,  0.247579830000000,  0.877434490000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.247579830000000,  0.002395120000000,  0.122565510000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.252420170000000,  0.502395120000000,  0.627434490000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.497604880000000,  0.747579830000000,  0.872565510000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.528331750000000,  0.221654710000000,  0.846669970000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.778345290000000,  0.471668250000000,  0.653330030000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.721654710000000,  0.971668250000000,  0.096669970000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.971668250000000,  0.721654710000000,  0.903330030000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.028331750000000,  0.278345290000000,  0.403330030000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.278345290000000,  0.028331750000000,  0.596669970000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 15    coordinates: [  0.221654710000000,  0.528331750000000,  0.153330030000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 16    coordinates: [  0.471668250000000,  0.778345290000000,  0.346669970000000 ]    mass: 9.012182    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.375016790000000,  0.861630840000000,  0.513376350000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.888336420000000,  0.888336420000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.638369160000000,  0.875016790000000,  0.263376350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.861630840000000,  0.375016790000000,  0.486623650000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.611663580000000,  0.388336420000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.124983210000000,  0.361630840000000,  0.236623650000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.875016790000000,  0.638369160000000,  0.736623650000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.388336420000000,  0.611663580000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.138369160000000,  0.624983210000000,  0.986623650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.361630840000000,  0.124983210000000,  0.763376350000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.111663580000000,  0.111663580000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.624983210000000,  0.138369160000000,  0.013376350000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     7.427524950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.427524950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.856562100000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.502395120000000,  0.252420170000000,  0.186282755000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.502395120000000,  0.252420170000000,  0.686282755000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.747579830000000,  0.497604880000000,  0.063717245000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.747579830000000,  0.497604880000000,  0.563717245000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 5    coordinates: [  0.752420170000000,  0.997604880000000,  0.311282755000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.752420170000000,  0.997604880000000,  0.811282755000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 7    coordinates: [  0.997604880000000,  0.752420170000000,  0.188717245000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.997604880000000,  0.752420170000000,  0.688717245000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.002395120000000,  0.247579830000000,  0.438717245000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.002395120000000,  0.247579830000000,  0.938717245000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.247579830000000,  0.002395120000000,  0.061282755000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.247579830000000,  0.002395120000000,  0.561282755000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 13    coordinates: [  0.252420170000000,  0.502395120000000,  0.313717245000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.252420170000000,  0.502395120000000,  0.813717245000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 15    coordinates: [  0.497604880000000,  0.747579830000000,  0.436282755000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 16    coordinates: [  0.497604880000000,  0.747579830000000,  0.936282755000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Be # 17    coordinates: [  0.528331750000000,  0.221654710000000,  0.423334985000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 18    coordinates: [  0.528331750000000,  0.221654710000000,  0.923334985000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 19    coordinates: [  0.778345290000000,  0.471668250000000,  0.326665015000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 20    coordinates: [  0.778345290000000,  0.471668250000000,  0.826665015000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 21    coordinates: [  0.721654710000000,  0.971668250000000,  0.048334985000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 22    coordinates: [  0.721654710000000,  0.971668250000000,  0.548334985000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 23    coordinates: [  0.971668250000000,  0.721654710000000,  0.451665015000000 ]    mass: 9.012182    reduced_to: 23  - symbol: Be # 24    coordinates: [  0.971668250000000,  0.721654710000000,  0.951665015000000 ]    mass: 9.012182    reduced_to: 23  - symbol: Be # 25    coordinates: [  0.028331750000000,  0.278345290000000,  0.201665015000000 ]    mass: 9.012182    reduced_to: 25  - symbol: Be # 26    coordinates: [  0.028331750000000,  0.278345290000000,  0.701665015000000 ]    mass: 9.012182    reduced_to: 25  - symbol: Be # 27    coordinates: [  0.278345290000000,  0.028331750000000,  0.298334985000000 ]    mass: 9.012182    reduced_to: 27  - symbol: Be # 28    coordinates: [  0.278345290000000,  0.028331750000000,  0.798334985000000 ]    mass: 9.012182    reduced_to: 27  - symbol: Be # 29    coordinates: [  0.221654710000000,  0.528331750000000,  0.076665015000000 ]    mass: 9.012182    reduced_to: 29  - symbol: Be # 30    coordinates: [  0.221654710000000,  0.528331750000000,  0.576665015000000 ]    mass: 9.012182    reduced_to: 29  - symbol: Be # 31    coordinates: [  0.471668250000000,  0.778345290000000,  0.173334985000000 ]    mass: 9.012182    reduced_to: 31  - symbol: Be # 32    coordinates: [  0.471668250000000,  0.778345290000000,  0.673334985000000 ]    mass: 9.012182    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.375016790000000,  0.861630840000000,  0.256688175000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.375016790000000,  0.861630840000000,  0.756688175000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.888336420000000,  0.888336420000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.888336420000000,  0.888336420000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.638369160000000,  0.875016790000000,  0.131688175000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.638369160000000,  0.875016790000000,  0.631688175000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.861630840000000,  0.375016790000000,  0.243311825000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.861630840000000,  0.375016790000000,  0.743311825000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.611663580000000,  0.388336420000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.611663580000000,  0.388336420000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.124983210000000,  0.361630840000000,  0.118311825000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.124983210000000,  0.361630840000000,  0.618311825000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.875016790000000,  0.638369160000000,  0.368311825000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.875016790000000,  0.638369160000000,  0.868311825000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.388336420000000,  0.611663580000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.388336420000000,  0.611663580000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.138369160000000,  0.624983210000000,  0.493311825000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.138369160000000,  0.624983210000000,  0.993311825000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.361630840000000,  0.124983210000000,  0.381688175000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.361630840000000,  0.124983210000000,  0.881688175000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.111663580000000,  0.111663580000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.111663580000000,  0.111663580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.624983210000000,  0.138369160000000,  0.006688175000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.624983210000000,  0.138369160000000,  0.506688175000000 ]    mass: 15.999400    reduced_to: 55born_effective_charge:- # 1 (Rb)  - [  1.233225170000000, -0.025918020000000,  0.035407000000000 ]  - [ -0.035444070000000,  1.233173630000000,  0.025866820000000 ]  - [  0.025864440000000,  0.035410610000000,  1.233068890000000 ]- # 2 (Rb)  - [  1.233173630000000, -0.035444070000000,  0.025866820000000 ]  - [ -0.025918020000000,  1.233225170000000,  0.035407000000000 ]  - [  0.035410610000000,  0.025864440000000,  1.233068890000000 ]- # 3 (Rb)  - [  1.233173630000000,  0.035444070000000,  0.025866820000000 ]  - [  0.025918020000000,  1.233225170000000, -0.035407000000000 ]  - [  0.035410610000000, -0.025864440000000,  1.233068890000000 ]- # 4 (Rb)  - [  1.233225170000000,  0.025918020000000,  0.035407000000000 ]  - [  0.035444070000000,  1.233173630000000, -0.025866820000000 ]  - [  0.025864440000000, -0.035410610000000,  1.233068890000000 ]- # 5 (Rb)  - [  1.233225170000000,  0.025918020000000, -0.035407000000000 ]  - [  0.035444070000000,  1.233173630000000,  0.025866820000000 ]  - [ -0.025864440000000,  0.035410610000000,  1.233068890000000 ]- # 6 (Rb)  - [  1.233173630000000,  0.035444070000000, -0.025866820000000 ]  - [  0.025918020000000,  1.233225170000000,  0.035407000000000 ]  - [ -0.035410610000000,  0.025864440000000,  1.233068890000000 ]- # 7 (Rb)  - [  1.233173630000000, -0.035444070000000, -0.025866820000000 ]  - [ -0.025918020000000,  1.233225170000000, -0.035407000000000 ]  - [ -0.035410610000000, -0.025864440000000,  1.233068890000000 ]- # 8 (Rb)  - [  1.233225170000000, -0.025918020000000, -0.035407000000000 ]  - [ -0.035444070000000,  1.233173630000000, -0.025866820000000 ]  - [ -0.025864440000000, -0.035410610000000,  1.233068890000000 ]- # 9 (Be)  - [  1.568660010000000,  0.456092370000000,  0.450646090000000 ]  - [  0.450906890000000,  1.568487550000000, -0.456013340000000 ]  - [  0.455874490000000, -0.450760700000000,  1.568816040000000 ]- # 10 (Be)  - [  1.568487550000000,  0.450906890000000, -0.456013340000000 ]  - [  0.456092370000000,  1.568660010000001,  0.450646090000000 ]  - [ -0.450760700000000,  0.455874490000000,  1.568816040000000 ]- # 11 (Be)  - [  1.568487550000000, -0.450906890000000, -0.456013340000000 ]  - [ -0.456092370000000,  1.568660010000001, -0.450646090000000 ]  - [ -0.450760700000000, -0.455874490000000,  1.568816040000000 ]- # 12 (Be)  - [  1.568660010000001, -0.456092370000000,  0.450646090000000 ]  - [ -0.450906890000000,  1.568487550000000,  0.456013340000000 ]  - [  0.455874490000000,  0.450760700000000,  1.568816040000000 ]- # 13 (Be)  - [  1.568660010000001, -0.456092370000000, -0.450646090000000 ]  - [ -0.450906890000000,  1.568487550000000, -0.456013340000000 ]  - [ -0.455874490000000, -0.450760700000000,  1.568816040000000 ]- # 14 (Be)  - [  1.568487550000000, -0.450906890000000,  0.456013340000000 ]  - [ -0.456092370000000,  1.568660010000001,  0.450646090000000 ]  - [  0.450760700000000,  0.455874490000000,  1.568816040000000 ]- # 15 (Be)  - [  1.568487550000000,  0.450906890000000,  0.456013340000000 ]  - [  0.456092370000000,  1.568660010000001, -0.450646090000000 ]  - [  0.450760700000000, -0.455874490000000,  1.568816040000000 ]- # 16 (Be)  - [  1.568660010000001,  0.456092370000000, -0.450646090000000 ]  - [  0.450906890000000,  1.568487550000000,  0.456013340000000 ]  - [ -0.455874490000000,  0.450760700000000,  1.568816040000000 ]- # 17 (O)  - [ -1.607181130000000,  0.210659530000000,  0.210682830000000 ]  - [  0.188404510000000, -1.998118040000000, -0.416479010000000 ]  - [  0.188456950000000, -0.416468450000000, -1.998282310000000 ]- # 18 (O)  - [ -1.998247200000000,  0.416520000000000,  0.188602870000000 ]  - [  0.416520000000000, -1.998247200000000, -0.188602870000000 ]  - [  0.210820900000000, -0.210820900000000, -1.607205230000000 ]- # 19 (O)  - [ -1.998118040000000, -0.188404510000000,  0.416479010000000 ]  - [ -0.210659530000000, -1.607181130000001,  0.210682830000000 ]  - [  0.416468450000000,  0.188456950000000, -1.998282310000000 ]- # 20 (O)  - [ -1.998118040000000,  0.188404510000000,  0.416479010000000 ]  - [  0.210659530000000, -1.607181130000001, -0.210682830000000 ]  - [  0.416468450000000, -0.188456950000000, -1.998282310000000 ]- # 21 (O)  - [ -1.998247200000000, -0.416520000000000,  0.188602870000000 ]  - [ -0.416520000000000, -1.998247200000000,  0.188602870000000 ]  - [  0.210820900000000,  0.210820900000000, -1.607205230000000 ]- # 22 (O)  - [ -1.607181130000001, -0.210659530000000,  0.210682830000000 ]  - [ -0.188404510000000, -1.998118040000000,  0.416479010000000 ]  - [  0.188456950000000,  0.416468450000000, -1.998282310000000 ]- # 23 (O)  - [ -1.607181130000001, -0.210659530000000, -0.210682830000000 ]  - [ -0.188404510000000, -1.998118040000000, -0.416479010000000 ]  - [ -0.188456950000000, -0.416468450000000, -1.998282310000000 ]- # 24 (O)  - [ -1.998247200000000, -0.416520000000000, -0.188602870000000 ]  - [ -0.416520000000000, -1.998247200000000, -0.188602870000000 ]  - [ -0.210820900000000, -0.210820900000000, -1.607205230000000 ]- # 25 (O)  - [ -1.998118040000000,  0.188404510000000, -0.416479010000000 ]  - [  0.210659530000000, -1.607181130000001,  0.210682830000000 ]  - [ -0.416468450000000,  0.188456950000000, -1.998282310000000 ]- # 26 (O)  - [ -1.998118040000000, -0.188404510000000, -0.416479010000000 ]  - [ -0.210659530000000, -1.607181130000001, -0.210682830000000 ]  - [ -0.416468450000000, -0.188456950000000, -1.998282310000000 ]- # 27 (O)  - [ -1.998247200000000,  0.416520000000000, -0.188602870000000 ]  - [  0.416520000000000, -1.998247200000000,  0.188602870000000 ]  - [ -0.210820900000000,  0.210820900000000, -1.607205230000000 ]- # 28 (O)  - [ -1.607181130000001,  0.210659530000000, -0.210682830000000 ]  - [  0.188404510000000, -1.998118040000000,  0.416479010000000 ]  - [ -0.188456950000000,  0.416468450000000, -1.998282310000000 ]dielectric_constant:  - [  3.035901010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.035901010000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.035884120000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0356933200000000, -0.0043813100000000,  0.0042607800000000 ]  - [  -0.0001349600000000, -0.0001828700000000,  0.0001549400000000 ]  - [   0.0050604700000000,  0.0077358800000000, -0.0079585100000000 ]  - [   0.0002135700000000,  0.0000965800000000,  0.0000082900000000 ]  - [   0.0037153300000000, -0.0061140300000000,  0.0062764700000000 ]  - [  -0.0001347500000000,  0.0000768900000000,  0.0000621600000000 ]  - [   0.0015302700000000,  0.0000393700000000, -0.0002626100000000 ]  - [   0.0001352300000000, -0.0001690700000000, -0.0001118400000000 ]  - [   0.0005844600000000,  0.0001544600000000, -0.0001412200000000 ]  - [   0.0007000500000000,  0.0001789800000000,  0.0000858600000000 ]  - [   0.0038753300000000,  0.0060292000000000,  0.0062279100000000 ]  - [   0.0002186300000000, -0.0000763300000000,  0.0000164000000000 ]  - [   0.0037793600000000, -0.0056991400000000, -0.0062743400000000 ]  - [  -0.0002246200000000, -0.0000906200000000,  0.0000251100000000 ]  - [  -0.0004303300000000,  0.0002325000000000,  0.0000415400000000 ]  - [  -0.0004287000000000,  0.0002194900000000,  0.0002159700000000 ]  - [  -0.0013688100000000, -0.0012686900000000,  0.0004818500000000 ]  - [  -0.0005063400000000,  0.0000116100000000, -0.0005268500000000 ]  - [   0.0016769100000000,  0.0021787400000000,  0.0042042300000000 ]  - [   0.0004518900000000, -0.0004254500000000, -0.0002916000000000 ]  - [   0.0009750300000000, -0.0033332700000000, -0.0028625600000000 ]  - [  -0.0003822100000000, -0.0004352200000000,  0.0003195000000000 ]  - [   0.0001712400000000, -0.0002632500000000,  0.0001798200000000 ]  - [   0.0006205400000000, -0.0004081500000000, -0.0000723100000000 ]  - [   0.0103620000000000, -0.0008094800000000, -0.0019137600000000 ]  - [   0.0004840600000000,  0.0002542000000000, -0.0001696800000000 ]  - [   0.0032577000000000,  0.0069307300000000, -0.0066951900000000 ]  - [   0.0003454400000000,  0.0004572600000000,  0.0003374100000000 ]  - [   0.0015220200000000, -0.0036628800000000,  0.0024065400000000 ]  - [  -0.0003700600000000,  0.0004679300000000, -0.0002900900000000 ]  - [  -0.0033899700000000, -0.0003861800000000,  0.0007641400000000 ]  - [  -0.0005091300000000,  0.0002855500000000,  0.0002345800000000 ]  - [   0.0016085600000000, -0.0006589800000000, -0.0000749500000000 ]  - [  -0.0003802800000000,  0.0002025800000000, -0.0002603600000000 ]  - [  -0.0009780000000000,  0.0004969300000000,  0.0003684000000000 ]  - [   0.0001880400000000,  0.0003719000000000, -0.0004064100000000 ]  - [   0.0024143600000000,  0.0009392900000000, -0.0003315300000000 ]  - [  -0.0001575600000000, -0.0003796600000000, -0.0002513100000000 ]  - [   0.0002508900000000,  0.0003561800000000,  0.0007469400000000 ]  - [   0.0001502200000000, -0.0003674500000000,  0.0001705200000000 ]  - [   0.0022266200000000,  0.0005548500000000, -0.0012050000000000 ]  - [  -0.0002019800000000,  0.0002311900000000,  0.0004885500000000 ]  - [  -0.0026458100000000,  0.0009183100000000,  0.0003774500000000 ]  - [   0.0003878900000000,  0.0002375400000000,  0.0001906700000000 ]  - [  -0.0012935900000000, -0.0008013600000000, -0.0008081700000000 ]  - [  -0.0007606800000000, -0.0003158400000000,  0.0002489500000000 ]  - [   0.0031855700000000,  0.0004102800000000,  0.0000467100000000 ]  - [   0.0004665000000000, -0.0004142000000000, -0.0000139100000000 ]  - [  -0.0006648000000000,  0.0005695100000000,  0.0004867700000000 ]  - [  -0.0011666400000000,  0.0010001700000000, -0.0009634300000000 ]  - [   0.0019841300000000,  0.0006258100000000,  0.0017079000000000 ]  - [   0.0009292700000000,  0.0005275900000000, -0.0003818000000000 ]  - [  -0.0046834300000000, -0.0011634800000000,  0.0014033100000000 ]  - [  -0.0004309300000000, -0.0003695700000000, -0.0000637900000000 ]  - [   0.0026742300000000, -0.0005560200000000,  0.0001237300000000 ]  - [   0.0007910900000000, -0.0000589800000000, -0.0003321700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0354990900000000,  0.0039504500000000, -0.0040673700000000 ]  - [  -0.0000360300000000, -0.0001605100000000,  0.0001125600000000 ]  - [  -0.0046921800000000, -0.0074527500000000,  0.0075761000000000 ]  - [   0.0001290600000000,  0.0000737200000000, -0.0002766300000000 ]  - [  -0.0040424700000000,  0.0062030400000000, -0.0059259800000000 ]  - [  -0.0002119200000000,  0.0000955000000000,  0.0002082400000000 ]  - [  -0.0013592500000000, -0.0003849000000000, -0.0000070700000000 ]  - [   0.0000366100000000, -0.0001763800000000, -0.0001562100000000 ]  - [  -0.0007578200000000,  0.0001913900000000, -0.0001221000000000 ]  - [  -0.0008742200000000,  0.0001656600000000, -0.0003621200000000 ]  - [  -0.0035484000000000, -0.0062892500000000, -0.0060479900000000 ]  - [   0.0001264500000000, -0.0000954000000000,  0.0002517700000000 ]  - [  -0.0041469900000000,  0.0056150400000000,  0.0060914800000000 ]  - [  -0.0001207500000000, -0.0000798400000000, -0.0002947300000000 ]  - [   0.0005996300000000,  0.0001120200000000,  0.0002261200000000 ]  - [   0.0006006000000000,  0.0001276200000000,  0.0000542600000000 ]  - [   0.0022244300000000,  0.0007055200000000, -0.0001095100000000 ]  - [   0.0013677100000000, -0.0005812900000000,  0.0009255900000000 ]  - [  -0.0011145400000000, -0.0030142900000000, -0.0045485400000000 ]  - [   0.0001185000000000, -0.0004267700000000, -0.0000958200000000 ]  - [  -0.0015658100000000,  0.0024742600000000,  0.0032208900000000 ]  - [  -0.0001876600000000, -0.0004028300000000,  0.0000516500000000 ]  - [  -0.0010105600000000, -0.0003025100000000, -0.0005509500000000 ]  - [  -0.0014774600000000, -0.0001582500000000, -0.0003144700000000 ]  - [  -0.0095635500000000,  0.0014008300000000,  0.0015575700000000 ]  - [   0.0003569000000000,  0.0003173200000000, -0.0002056700000000 ]  - [  -0.0026573800000000, -0.0061469400000000,  0.0071375500000000 ]  - [   0.0002170900000000,  0.0003957100000000,  0.0000412700000000 ]  - [  -0.0020842700000000,  0.0045650300000000, -0.0028160600000000 ]  - [  -0.0001974900000000,  0.0003881100000000, -0.0000959000000000 ]  - [   0.0025461700000000,  0.0009583700000000, -0.0003828700000000 ]  - [  -0.0003476500000000,  0.0002742300000000,  0.0001447500000000 ]  - [  -0.0024900800000000,  0.0011562700000000, -0.0002526400000000 ]  - [  -0.0004783000000000,  0.0003110000000000, -0.0000878900000000 ]  - [   0.0017343200000000,  0.0002525100000000, -0.0003701400000000 ]  - [   0.0005747100000000,  0.0003926600000000,  0.0004039600000000 ]  - [  -0.0029002800000000, -0.0018199800000000, -0.0000220800000000 ]  - [  -0.0003540200000000, -0.0004730200000000, -0.0000975100000000 ]  - [   0.0005531000000000, -0.0011308900000000, -0.0003157800000000 ]  - [   0.0003794100000000, -0.0004873900000000,  0.0001936800000000 ]  - [  -0.0029649300000000,  0.0002113000000000,  0.0012126200000000 ]  - [  -0.0005367600000000,  0.0005194600000000, -0.0004936200000000 ]  - [   0.0033566800000000, -0.0003836100000000, -0.0000441900000000 ]  - [   0.0004624200000000,  0.0002815300000000,  0.0001620000000000 ]  - [   0.0004379700000000,  0.0002863100000000,  0.0011455000000000 ]  - [  -0.0000952200000000, -0.0002072500000000,  0.0001078900000000 ]  - [  -0.0024415000000000, -0.0011887600000000, -0.0000605100000000 ]  - [   0.0002962000000000, -0.0003529700000000,  0.0000113800000000 ]  - [   0.0001390500000000,  0.0002839300000000, -0.0001299600000000 ]  - [   0.0006499000000000, -0.0001518400000000,  0.0013177200000000 ]  - [  -0.0014966100000000,  0.0002281200000000, -0.0020446700000000 ]  - [  -0.0004216400000000,  0.0003303200000000,  0.0000325200000000 ]  - [   0.0038313800000000,  0.0004133000000000, -0.0014119600000000 ]  - [  -0.0003216700000000, -0.0003741900000000,  0.0000629400000000 ]  - [  -0.0018059100000000,  0.0000237000000000, -0.0005178300000000 ]  - [   0.0000659700000000, -0.0004624200000000, -0.0000212400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0042132800000000, -0.0357799300000000,  0.0043116800000000 ]  - [  -0.0000976900000000, -0.0002215100000000,  0.0001799600000000 ]  - [   0.0078370100000000,  0.0049747600000000, -0.0079623000000000 ]  - [   0.0001904300000000,  0.0001278800000000,  0.0000307500000000 ]  - [  -0.0061249300000000,  0.0037899100000000, -0.0061618300000000 ]  - [  -0.0001940800000000,  0.0001325300000000,  0.0003046500000000 ]  - [  -0.0001251300000000,  0.0012281900000000, -0.0001381600000000 ]  - [   0.0000823600000000, -0.0001147500000000, -0.0001182300000000 ]  - [  -0.0000683100000000, -0.0003095300000000, -0.0001363400000000 ]  - [  -0.0000928200000000, -0.0003735400000000, -0.0002381200000000 ]  - [   0.0061272000000000,  0.0037821000000000,  0.0058357600000000 ]  - [   0.0001935200000000, -0.0000469600000000,  0.0000513200000000 ]  - [  -0.0062719700000000,  0.0038862500000000,  0.0061773700000000 ]  - [  -0.0001422700000000, -0.0001374700000000, -0.0002327600000000 ]  - [   0.0001310200000000,  0.0009186800000000,  0.0000608100000000 ]  - [   0.0001457700000000,  0.0009201300000000, -0.0000055000000000 ]  - [  -0.0005157600000000, -0.0022943800000000,  0.0000161100000000 ]  - [   0.0007523600000000, -0.0013128700000000,  0.0010295300000000 ]  - [   0.0032315200000000,  0.0008148800000000,  0.0028096500000000 ]  - [   0.0002482800000000, -0.0005105000000000, -0.0002675600000000 ]  - [  -0.0028717500000000,  0.0013335200000000,  0.0043032400000000 ]  - [  -0.0001931800000000, -0.0004578500000000,  0.0001121800000000 ]  - [  -0.0005376200000000,  0.0002423300000000,  0.0000208700000000 ]  - [  -0.0007984500000000,  0.0008320700000000, -0.0002918300000000 ]  - [   0.0008386800000000, -0.0023477300000000,  0.0004541500000000 ]  - [   0.0004463900000000,  0.0001878400000000, -0.0001423200000000 ]  - [   0.0069263300000000,  0.0033164600000000, -0.0065837400000000 ]  - [   0.0003705800000000,  0.0005839000000000,  0.0004218400000000 ]  - [  -0.0046673600000000,  0.0020937400000000, -0.0029939800000000 ]  - [  -0.0002115200000000,  0.0003144200000000,  0.0000015800000000 ]  - [   0.0012689700000000,  0.0102044300000000,  0.0012786400000000 ]  - [  -0.0004175900000000,  0.0003656000000000,  0.0002301600000000 ]  - [  -0.0017792300000000, -0.0039638000000000,  0.0006785400000000 ]  - [  -0.0004187400000000,  0.0001241200000000, -0.0002413800000000 ]  - [   0.0010859400000000, -0.0006578000000000, -0.0009689200000000 ]  - [   0.0004912900000000,  0.0000971400000000,  0.0002525700000000 ]  - [  -0.0004305600000000, -0.0034928400000000, -0.0007930100000000 ]  - [  -0.0002985800000000, -0.0004671600000000, -0.0001935300000000 ]  - [   0.0001471800000000,  0.0021017300000000,  0.0002770200000000 ]  - [   0.0002336500000000, -0.0003520400000000,  0.0001769400000000 ]  - [  -0.0002006300000000,  0.0025057400000000, -0.0014358300000000 ]  - [  -0.0003116700000000,  0.0010098100000000,  0.0000202700000000 ]  - [   0.0011482600000000,  0.0029259800000000,  0.0002192000000000 ]  - [   0.0004160100000000,  0.0003718000000000,  0.0001058200000000 ]  - [  -0.0004555900000000, -0.0015126700000000, -0.0001832300000000 ]  - [  -0.0003632100000000, -0.0005543200000000,  0.0004268500000000 ]  - [  -0.0001078300000000, -0.0004369200000000, -0.0007609800000000 ]  - [   0.0003112100000000, -0.0004532500000000, -0.0000836500000000 ]  - [  -0.0001706300000000,  0.0002042400000000, -0.0003418400000000 ]  - [   0.0005516200000000, -0.0005467100000000,  0.0012979100000000 ]  - [   0.0004398600000000,  0.0023681200000000,  0.0014544800000000 ]  - [   0.0000647700000000,  0.0005713000000000, -0.0008345400000000 ]  - [  -0.0019530300000000,  0.0019777900000000, -0.0001929700000000 ]  - [  -0.0004656900000000, -0.0003174300000000, -0.0001068200000000 ]  - [   0.0002963900000000,  0.0020434500000000, -0.0009262900000000 ]  - [   0.0005224600000000,  0.0003111300000000, -0.0002041700000000 ]- atom:    1  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0041163800000000,  0.0354148500000000, -0.0039551700000000 ]  - [  -0.0000735200000000, -0.0001213800000000,  0.0000855200000000 ]  - [  -0.0073781500000000, -0.0047788200000000,  0.0075855800000000 ]  - [   0.0001520000000000,  0.0000414200000000, -0.0003005300000000 ]  - [   0.0058697200000000, -0.0036351400000000,  0.0065201400000000 ]  - [  -0.0001510400000000,  0.0000396300000000, -0.0000368100000000 ]  - [   0.0002984800000000, -0.0015750100000000, -0.0001293400000000 ]  - [   0.0000892500000000, -0.0002301500000000, -0.0001505800000000 ]  - [  -0.0001044300000000,  0.0006539500000000, -0.0001340500000000 ]  - [  -0.0000784800000000,  0.0007199000000000, -0.0000289900000000 ]  - [  -0.0058672700000000, -0.0039755100000000, -0.0056525900000000 ]  - [   0.0001506300000000, -0.0001234500000000,  0.0002154000000000 ]  - [   0.0058445100000000, -0.0040398800000000, -0.0063603700000000 ]  - [  -0.0002039200000000, -0.0000333200000000, -0.0000374500000000 ]  - [   0.0000391600000000, -0.0005753400000000,  0.0002150100000000 ]  - [   0.0000245300000000, -0.0005737700000000,  0.0002685600000000 ]  - [   0.0013705100000000,  0.0017354000000000,  0.0003526300000000 ]  - [   0.0001021400000000,  0.0007493100000000, -0.0006373800000000 ]  - [  -0.0026510300000000, -0.0016993200000000, -0.0031854100000000 ]  - [   0.0003235800000000, -0.0003400900000000, -0.0001180900000000 ]  - [   0.0023340800000000, -0.0021752400000000, -0.0039802600000000 ]  - 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