# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de407ce3-2a58-47de-8a44-2a5bbe5520af/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 / P2_1/c (14) / materials id 755999](https://mdr.nims.go.jp/datasets/73aa193c-65ee-4520-aaa5-4717110205e6)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.960771630000000,     0.000000000000000,    -0.025594640000000 ] # a  - [     0.000000000000000,     8.703714650000000,     0.000000000000000 ] # b  - [    -2.775284800000000,     0.000000000000000,     5.873805740000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.775687580000000,  0.652921730000000,  0.069790690000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.775687580000000,  0.847078270000000,  0.569790690000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.224312420000000,  0.152921730000000,  0.430209310000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.224312420000000,  0.347078270000000,  0.930209310000000 ]    mass: 85.467800  - symbol: Be # 5    coordinates: [  0.697817030000000,  0.492957640000000,  0.497275880000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.302182970000000,  0.992957640000000,  0.002724120000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.697817030000000,  0.007042360000000,  0.997275880000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.302182970000000,  0.507042360000000,  0.502724120000000 ]    mass: 9.012182  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.608003740000000,  0.051630330000000,  0.194880540000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.391996260000000,  0.551630330000000,  0.305119460000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.608003740000000,  0.448369670000000,  0.694880540000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.391996260000000,  0.948369670000000,  0.805119460000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.202074147740852,     0.000000000000000,     0.095476993200347 ] # a*  - [     0.000000000000000,     0.114893472524401,     0.000000000000000 ] # b*  - [     0.000880521980751,     0.000000000000000,     0.170663406936104 ] # c*unit_cell:  lattice:  - [     4.960771630000000,     0.000000000000000,    -0.025594640000000 ] # a  - [     0.000000000000000,     8.703714650000000,     0.000000000000000 ] # b  - [    -2.775284800000000,     0.000000000000000,     5.873805740000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.775687580000000,  0.652921730000000,  0.069790690000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.775687580000000,  0.847078270000000,  0.569790690000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.224312420000000,  0.152921730000000,  0.430209310000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.224312420000000,  0.347078270000000,  0.930209310000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.697817030000000,  0.492957640000000,  0.497275880000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.302182970000000,  0.992957640000000,  0.002724120000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.697817030000000,  0.007042360000000,  0.997275880000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.302182970000000,  0.507042360000000,  0.502724120000000 ]    mass: 9.012182    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.608003740000000,  0.051630330000000,  0.194880540000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.391996260000000,  0.551630330000000,  0.305119460000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.608003740000000,  0.448369670000000,  0.694880540000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.391996260000000,  0.948369670000000,  0.805119460000000 ]    mass: 15.999400    reduced_to: 14supercell:  lattice:  - [     9.921543260000000,     0.000000000000000,    -0.051189280000000 ] # a  - [     0.000000000000000,    17.407429300000000,     0.000000000000000 ] # b  - [    -5.550569600000000,     0.000000000000000,    11.747611480000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.387843790000000,  0.326460865000000,  0.034895345000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.887843790000000,  0.326460865000000,  0.034895345000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.387843790000000,  0.826460865000000,  0.034895345000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.887843790000000,  0.826460865000000,  0.034895345000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.387843790000000,  0.326460865000000,  0.534895345000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.887843790000000,  0.326460865000000,  0.534895345000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.387843790000000,  0.826460865000000,  0.534895345000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.887843790000000,  0.826460865000000,  0.534895345000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.387843790000000,  0.423539135000000,  0.284895345000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.887843790000000,  0.423539135000000,  0.284895345000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.387843790000000,  0.923539135000000,  0.284895345000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 12    coordinates: [  0.887843790000000,  0.923539135000000,  0.284895345000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 13    coordinates: [  0.387843790000000,  0.423539135000000,  0.784895345000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 14    coordinates: [  0.887843790000000,  0.423539135000000,  0.784895345000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 15    coordinates: [  0.387843790000000,  0.923539135000000,  0.784895345000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 16    coordinates: [  0.887843790000000,  0.923539135000000,  0.784895345000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 17    coordinates: [  0.112156210000000,  0.076460865000000,  0.215104655000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.612156210000000,  0.076460865000000,  0.215104655000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 19    coordinates: [  0.112156210000000,  0.576460865000000,  0.215104655000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 20    coordinates: [  0.612156210000000,  0.576460865000000,  0.215104655000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 21    coordinates: [  0.112156210000000,  0.076460865000000,  0.715104655000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 22    coordinates: [  0.612156210000000,  0.076460865000000,  0.715104655000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 23    coordinates: [  0.112156210000000,  0.576460865000000,  0.715104655000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 24    coordinates: [  0.612156210000000,  0.576460865000000,  0.715104655000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 25    coordinates: [  0.112156210000000,  0.173539135000000,  0.465104655000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.612156210000000,  0.173539135000000,  0.465104655000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 27    coordinates: [  0.112156210000000,  0.673539135000000,  0.465104655000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 28    coordinates: [  0.612156210000000,  0.673539135000000,  0.465104655000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 29    coordinates: [  0.112156210000000,  0.173539135000000,  0.965104655000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 30    coordinates: [  0.612156210000000,  0.173539135000000,  0.965104655000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 31    coordinates: [  0.112156210000000,  0.673539135000000,  0.965104655000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 32    coordinates: [  0.612156210000000,  0.673539135000000,  0.965104655000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Be # 33    coordinates: [  0.348908515000000,  0.246478820000000,  0.248637940000000 ]    mass: 9.012182    reduced_to: 33  - symbol: Be # 34    coordinates: [  0.848908515000000,  0.246478820000000,  0.248637940000000 ]    mass: 9.012182    reduced_to: 33  - symbol: Be # 35    coordinates: [  0.348908515000000,  0.746478820000000,  0.248637940000000 ]    mass: 9.012182    reduced_to: 33  - symbol: Be # 36    coordinates: [  0.848908515000000,  0.746478820000000,  0.248637940000000 ]    mass: 9.012182    reduced_to: 33  - symbol: Be # 37    coordinates: [  0.348908515000000,  0.246478820000000,  0.748637940000000 ]    mass: 9.012182    reduced_to: 33  - symbol: Be # 38    coordinates: [  0.848908515000000,  0.246478820000000,  0.748637940000000 ]    mass: 9.012182    reduced_to: 33  - symbol: Be # 39    coordinates: [  0.348908515000000,  0.746478820000000,  0.748637940000000 ]    mass: 9.012182    reduced_to: 33  - symbol: Be # 40    coordinates: [  0.848908515000000,  0.746478820000000,  0.748637940000000 ]    mass: 9.012182    reduced_to: 33  - symbol: Be # 41    coordinates: [  0.151091485000000,  0.496478820000000,  0.001362060000000 ]    mass: 9.012182    reduced_to: 41  - symbol: Be # 42    coordinates: [  0.651091485000000,  0.496478820000000,  0.001362060000000 ]    mass: 9.012182    reduced_to: 41  - symbol: Be # 43    coordinates: [  0.151091485000000,  0.996478820000000,  0.001362060000000 ]    mass: 9.012182    reduced_to: 41  - symbol: Be # 44    coordinates: [  0.651091485000000,  0.996478820000000,  0.001362060000000 ]    mass: 9.012182    reduced_to: 41  - symbol: Be # 45    coordinates: [  0.151091485000000,  0.496478820000000,  0.501362060000000 ]    mass: 9.012182    reduced_to: 41  - symbol: Be # 46    coordinates: [  0.651091485000000,  0.496478820000000,  0.501362060000000 ]    mass: 9.012182    reduced_to: 41  - symbol: Be # 47    coordinates: [  0.151091485000000,  0.996478820000000,  0.501362060000000 ]    mass: 9.012182    reduced_to: 41  - symbol: Be # 48    coordinates: [  0.651091485000000,  0.996478820000000,  0.501362060000000 ]    mass: 9.012182    reduced_to: 41  - symbol: Be # 49    coordinates: [  0.348908515000000,  0.003521180000000,  0.498637940000000 ]    mass: 9.012182    reduced_to: 49  - symbol: Be # 50    coordinates: [  0.848908515000000,  0.003521180000000,  0.498637940000000 ]    mass: 9.012182    reduced_to: 49  - symbol: Be # 51    coordinates: [  0.348908515000000,  0.503521180000000,  0.498637940000000 ]    mass: 9.012182    reduced_to: 49  - symbol: Be # 52    coordinates: [  0.848908515000000,  0.503521180000000,  0.498637940000000 ]    mass: 9.012182    reduced_to: 49  - symbol: Be # 53    coordinates: [  0.348908515000000,  0.003521180000000,  0.998637940000000 ]    mass: 9.012182    reduced_to: 49  - symbol: Be # 54    coordinates: [  0.848908515000000,  0.003521180000000,  0.998637940000000 ]    mass: 9.012182    reduced_to: 49  - symbol: Be # 55    coordinates: [  0.348908515000000,  0.503521180000000,  0.998637940000000 ]    mass: 9.012182    reduced_to: 49  - symbol: Be # 56    coordinates: [  0.848908515000000,  0.503521180000000,  0.998637940000000 ]    mass: 9.012182    reduced_to: 49  - symbol: Be # 57    coordinates: [  0.151091485000000,  0.253521180000000,  0.251362060000000 ]    mass: 9.012182    reduced_to: 57  - symbol: Be # 58    coordinates: [  0.651091485000000,  0.253521180000000,  0.251362060000000 ]    mass: 9.012182    reduced_to: 57  - symbol: Be # 59    coordinates: [  0.151091485000000,  0.753521180000000,  0.251362060000000 ]    mass: 9.012182    reduced_to: 57  - symbol: Be # 60    coordinates: [  0.651091485000000,  0.753521180000000,  0.251362060000000 ]    mass: 9.012182    reduced_to: 57  - symbol: Be # 61    coordinates: [  0.151091485000000,  0.253521180000000,  0.751362060000000 ]    mass: 9.012182    reduced_to: 57  - symbol: Be # 62    coordinates: [  0.651091485000000,  0.253521180000000,  0.751362060000000 ]    mass: 9.012182    reduced_to: 57  - symbol: Be # 63    coordinates: [  0.151091485000000,  0.753521180000000,  0.751362060000000 ]    mass: 9.012182    reduced_to: 57  - symbol: Be # 64    coordinates: [  0.651091485000000,  0.753521180000000,  0.751362060000000 ]    mass: 9.012182    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.304001870000000,  0.025815165000000,  0.097440270000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.804001870000000,  0.025815165000000,  0.097440270000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.304001870000000,  0.525815165000000,  0.097440270000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.804001870000000,  0.525815165000000,  0.097440270000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.304001870000000,  0.025815165000000,  0.597440270000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.804001870000000,  0.025815165000000,  0.597440270000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.304001870000000,  0.525815165000000,  0.597440270000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.804001870000000,  0.525815165000000,  0.597440270000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.195998130000000,  0.275815165000000,  0.152559730000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.695998130000000,  0.275815165000000,  0.152559730000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.195998130000000,  0.775815165000000,  0.152559730000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.695998130000000,  0.775815165000000,  0.152559730000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.195998130000000,  0.275815165000000,  0.652559730000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.695998130000000,  0.275815165000000,  0.652559730000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.195998130000000,  0.775815165000000,  0.652559730000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.695998130000000,  0.775815165000000,  0.652559730000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 97    coordinates: [  0.304001870000000,  0.224184835000000,  0.347440270000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.804001870000000,  0.224184835000000,  0.347440270000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.304001870000000,  0.724184835000000,  0.347440270000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.804001870000000,  0.724184835000000,  0.347440270000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.304001870000000,  0.224184835000000,  0.847440270000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.804001870000000,  0.224184835000000,  0.847440270000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.304001870000000,  0.724184835000000,  0.847440270000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.804001870000000,  0.724184835000000,  0.847440270000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.195998130000000,  0.474184835000000,  0.402559730000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.695998130000000,  0.474184835000000,  0.402559730000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.195998130000000,  0.974184835000000,  0.402559730000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.695998130000000,  0.974184835000000,  0.402559730000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.195998130000000,  0.474184835000000,  0.902559730000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 110    coordinates: [  0.695998130000000,  0.474184835000000,  0.902559730000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 111    coordinates: [  0.195998130000000,  0.974184835000000,  0.902559730000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 112    coordinates: [  0.695998130000000,  0.974184835000000,  0.902559730000000 ]    mass: 15.999400    reduced_to: 105born_effective_charge:- # 1 (Rb)  - [  1.140681950000000, -0.030873150000000,  0.008679370000000 ]  - [ -0.039332810000000,  1.154523430000000, -0.076715210000000 ]  - [  0.016978450000000, -0.065035670000000,  1.283783180000000 ]- # 2 (Rb)  - [  1.140681950000000,  0.030873150000000,  0.008679370000000 ]  - [  0.039332810000000,  1.154523430000000,  0.076715210000000 ]  - [  0.016978450000000,  0.065035670000000,  1.283783180000000 ]- # 3 (Rb)  - [  1.140681950000000,  0.030873150000000,  0.008679370000000 ]  - [  0.039332810000000,  1.154523430000000,  0.076715210000000 ]  - [  0.016978450000000,  0.065035670000000,  1.283783180000000 ]- # 4 (Rb)  - [  1.140681950000000, -0.030873150000000,  0.008679370000000 ]  - [ -0.039332810000000,  1.154523430000000, -0.076715210000000 ]  - [  0.016978450000000, -0.065035670000000,  1.283783180000000 ]- # 5 (Be)  - [  2.200289420000000,  0.008685800000000, -0.011227800000000 ]  - [  0.000154500000000,  0.624571950000000, -0.321707320000000 ]  - [ -0.013179680000000, -0.310422720000000,  1.305358220000000 ]- # 6 (Be)  - [  2.200289420000000, -0.008685800000000, -0.011227800000000 ]  - [ -0.000154500000000,  0.624571950000000,  0.321707320000000 ]  - [ -0.013179680000000,  0.310422720000000,  1.305358220000000 ]- # 7 (Be)  - [  2.200289420000000, -0.008685800000000, -0.011227800000000 ]  - [ -0.000154500000000,  0.624571950000000,  0.321707320000000 ]  - [ -0.013179680000000,  0.310422720000000,  1.305358220000000 ]- # 8 (Be)  - [  2.200289420000000,  0.008685800000000, -0.011227800000000 ]  - [  0.000154500000000,  0.624571950000000, -0.321707320000000 ]  - [ -0.013179680000000, -0.310422720000000,  1.305358220000000 ]- # 9 (O)  - [ -2.822381440000000,  0.035903360000000,  0.006730790000000 ]  - [  0.034988540000000, -1.100980320000000,  0.236940070000000 ]  - [  0.005197860000000,  0.204392930000000, -1.353866850000000 ]- # 10 (O)  - [ -2.822381440000000, -0.035903360000000,  0.006730790000000 ]  - [ -0.034988540000000, -1.100980320000000, -0.236940070000000 ]  - [  0.005197860000000, -0.204392930000000, -1.353866850000000 ]- # 11 (O)  - [ -1.929780650000000,  0.012509390000000, -0.000816960000000 ]  - [  0.012689530000000, -1.228605220000000, -0.197874820000000 ]  - [ -0.006397700000000, -0.171130720000000, -1.912207980000000 ]- # 12 (O)  - [ -1.929780650000000, -0.012509390000000, -0.000816960000000 ]  - [ -0.012689530000000, -1.228605220000000,  0.197874820000000 ]  - [ -0.006397700000000,  0.171130720000000, -1.912207980000000 ]- # 13 (O)  - [ -1.929780650000000, -0.012509390000000, -0.000816960000000 ]  - [ -0.012689530000000, -1.228605220000000,  0.197874820000000 ]  - [ -0.006397700000000,  0.171130720000000, -1.912207980000000 ]- # 14 (O)  - [ -1.929780650000000,  0.012509390000000, -0.000816960000000 ]  - [  0.012689530000000, -1.228605220000000, -0.197874820000000 ]  - [ -0.006397700000000, -0.171130720000000, -1.912207980000000 ]dielectric_constant:  - [  2.585895020000000,  0.000000000000000, -0.014549760000000 ]  - [  0.000000000000000,  2.473353500000000,  0.000000000000000 ]  - [ -0.014549870000000,  0.000000000000000,  2.608079500000000 ]displacements:- atom:    1  displacement:    [   0.0099998669052529,  0.0000000000000000, -0.0000515933835656 ]  forces:  - [  -0.0146357000000000,  0.0020797000000000,  0.0006936000000000 ]  - [   0.0028965900000000, -0.0000276300000000, -0.0001599700000000 ]  - [  -0.0001821200000000, -0.0000057400000000, -0.0001924900000000 ]  - [  -0.0000360800000000, -0.0000054000000000, -0.0001868500000000 ]  - [  -0.0000130300000000,  0.0000361300000000, -0.0005641900000000 ]  - [  -0.0001771500000000,  0.0000265400000000,  0.0002415800000000 ]  - [  -0.0001077900000000,  0.0000035400000000, -0.0002103000000000 ]  - [  -0.0001107400000000, -0.0000096300000000, -0.0001623600000000 ]  - [  -0.0005198600000000, -0.0012859400000000, -0.0025121700000000 ]  - [   0.0006720000000000,  0.0005329900000000,  0.0005725300000000 ]  - [  -0.0001672000000000, -0.0000105400000000, -0.0002310200000000 ]  - [  -0.0000542000000000, -0.0000561600000000, -0.0001557300000000 ]  - [  -0.0005326400000000,  0.0012383700000000, -0.0023334200000000 ]  - [   0.0006714200000000, -0.0003442100000000,  0.0004554200000000 ]  - [  -0.0001675100000000, -0.0000585000000000, -0.0002275200000000 ]  - [  -0.0000539700000000,  0.0000107200000000, -0.0001502200000000 ]  - [   0.0004217100000000,  0.0003081200000000,  0.0000557200000000 ]  - [  -0.0002080000000000, -0.0004473600000000,  0.0003586900000000 ]  - [   0.0004224200000000, -0.0001254500000000,  0.0000706100000000 ]  - [  -0.0002079500000000,  0.0003189600000000,  0.0003678600000000 ]  - [  -0.0000460600000000,  0.0001033300000000,  0.0003367600000000 ]  - [   0.0002570400000000, -0.0000788100000000,  0.0000485000000000 ]  - [  -0.0000465600000000, -0.0000461800000000,  0.0003700800000000 ]  - [   0.0002569000000000,  0.0000518900000000,  0.0000835800000000 ]  - [   0.0003581200000000, -0.0000569300000000,  0.0002289500000000 ]  - [  -0.0001237600000000,  0.0000140500000000,  0.0002333900000000 ]  - [   0.0001207900000000, -0.0000078000000000,  0.0001930300000000 ]  - [   0.0000884900000000, -0.0000263000000000,  0.0001838000000000 ]  - [   0.0019653200000000,  0.0036125100000000,  0.0015698000000000 ]  - [   0.0020345800000000, -0.0029290600000000, -0.0010619700000000 ]  - [   0.0001645800000000, -0.0002204500000000,  0.0002424200000000 ]  - [   0.0001115900000000,  0.0001441100000000,  0.0001552700000000 ]  - [  -0.0023266400000000,  0.0028304900000000, -0.0056136000000000 ]  - [   0.0023533800000000, -0.0005108200000000,  0.0015760000000000 ]  - [  -0.0005974000000000,  0.0004178900000000, -0.0007603400000000 ]  - [  -0.0004869500000000,  0.0004731100000000, -0.0006957800000000 ]  - [  -0.0012328300000000, -0.0000244400000000, -0.0017815800000000 ]  - [   0.0004476300000000,  0.0004723400000000, -0.0004871000000000 ]  - [  -0.0006087700000000,  0.0004699100000000, -0.0007214400000000 ]  - [  -0.0004803300000000,  0.0004491100000000, -0.0007050000000000 ]  - [   0.0017720800000000, -0.0021193000000000,  0.0008942900000000 ]  - [   0.0016178900000000,  0.0019892900000000,  0.0005462200000000 ]  - [   0.0005251500000000,  0.0007302200000000,  0.0007436600000000 ]  - [   0.0005487900000000,  0.0001934900000000,  0.0006759800000000 ]  - [   0.0005982800000000,  0.0004490400000000,  0.0006087600000000 ]  - [   0.0003383200000000,  0.0004648600000000,  0.0007940800000000 ]  - [   0.0005945000000000,  0.0004378400000000,  0.0006849600000000 ]  - [   0.0004961600000000,  0.0004800200000000,  0.0007735600000000 ]  - [  -0.0005460200000000, -0.0004500500000000, -0.0007964300000000 ]  - [  -0.0005448200000000, -0.0004909900000000, -0.0006218100000000 ]  - [  -0.0003150600000000, -0.0005549500000000, -0.0009271600000000 ]  - [  -0.0006201900000000, -0.0003881700000000, -0.0005403400000000 ]  - [  -0.0010409500000000, -0.0004580800000000, -0.0006628300000000 ]  - [  -0.0000349600000000, -0.0005028000000000, -0.0007938300000000 ]  - [  -0.0044515000000000, -0.0013388500000000, -0.0009642400000000 ]  - [   0.0009729900000000, -0.0004168900000000, -0.0005689900000000 ]  - [   0.0032375700000000,  0.0003437700000000, -0.0013065200000000 ]  - [  -0.0013972600000000, -0.0032943700000000,  0.0066401100000000 ]  - [   0.0006200000000000, -0.0004769900000000,  0.0006984100000000 ]  - [   0.0004661200000000, -0.0004567900000000,  0.0007376100000000 ]  - [  -0.0009110000000000,  0.0002335400000000,  0.0017416800000000 ]  - [   0.0016085600000000, -0.0004860700000000,  0.0006165000000000 ]  - [   0.0004931500000000, -0.0004948100000000,  0.0007335900000000 ]  - [   0.0005949100000000, -0.0004564000000000,  0.0007143800000000 ]  - [  -0.0032320800000000, -0.0000080500000000, -0.0000343000000000 ]  - [   0.0050461000000000,  0.0003282400000000, -0.0005739700000000 ]  - [  -0.0000939200000000,  0.0000161100000000, -0.0000025700000000 ]  - [   0.0001041100000000,  0.0000198100000000,  0.0000150000000000 ]  - [  -0.0001516700000000, -0.0006075800000000, -0.0013429700000000 ]  - [  -0.0004913800000000,  0.0003631800000000,  0.0010756000000000 ]  - [  -0.0000091200000000,  0.0000570700000000, -0.0000517000000000 ]  - [   0.0000045800000000, -0.0000251000000000,  0.0000333900000000 ]  - [  -0.0003611400000000, -0.0003166000000000,  0.0000350200000000 ]  - [   0.0003345500000000,  0.0003162500000000,  0.0000071200000000 ]  - [  -0.0016708500000000,  0.0007572700000000, -0.0001212800000000 ]  - [   0.0019996400000000, -0.0017962500000000,  0.0004283400000000 ]  - [  -0.0000456600000000,  0.0000364000000000, -0.0000674700000000 ]  - [   0.0000450600000000, -0.0000041500000000,  0.0000567800000000 ]  - [   0.0000473100000000, -0.0001235200000000, -0.0002059400000000 ]  - [  -0.0000478700000000,  0.0001702300000000,  0.0003292900000000 ]  - [   0.0002930300000000, -0.0003042800000000, -0.0004391300000000 ]  - [  -0.0004091400000000,  0.0004339100000000, -0.0005663200000000 ]  - [   0.0008366500000000,  0.0016252600000000, -0.0001995500000000 ]  - [  -0.0008977400000000, -0.0004422200000000, -0.0005243900000000 ]  - [  -0.0000448900000000,  0.0001000400000000, -0.0004496600000000 ]  - [  -0.0000796400000000,  0.0000166000000000, -0.0006125700000000 ]  - [  -0.0001167000000000, -0.0001334500000000, -0.0001310000000000 ]  - [  -0.0000264900000000,  0.0001022400000000, -0.0008041900000000 ]  - [  -0.0003636200000000, -0.0010125000000000,  0.0022978500000000 ]  - [   0.0026067900000000,  0.0001010600000000,  0.0005212300000000 ]  - [   0.0000380400000000,  0.0001103500000000,  0.0005706200000000 ]  - [   0.0000796400000000,  0.0000358300000000,  0.0004714200000000 ]  - [   0.0006279900000000,  0.0000577000000000,  0.0006302400000000 ]  - [  -0.0004833700000000,  0.0000193900000000,  0.0004466300000000 ]  - [   0.0000957700000000,  0.0000764900000000,  0.0005048600000000 ]  - [   0.0000289700000000,  0.0000602000000000,  0.0005062200000000 ]  - [  -0.0000607000000000, -0.0008524300000000,  0.0015492500000000 ]  - [  -0.0000096300000000,  0.0008374000000000, -0.0029424600000000 ]  - [  -0.0000742600000000, -0.0000112600000000, -0.0004668200000000 ]  - [  -0.0000554400000000, -0.0000724000000000, -0.0005494600000000 ]  - [   0.0024364900000000, -0.0005856100000000, -0.0009379200000000 ]  - [  -0.0014206300000000, -0.0000678100000000, -0.0006150700000000 ]  - [   0.0000604300000000, -0.0000290500000000, -0.0005202500000000 ]  - [  -0.0001760800000000, -0.0000402800000000, -0.0005240800000000 ]  - [  -0.0003503800000000,  0.0000323200000000,  0.0007314200000000 ]  - [   0.0004840000000000, -0.0002032100000000,  0.0002546500000000 ]  - [   0.0000119700000000, -0.0000951400000000,  0.0006227700000000 ]  - [   0.0001121700000000,  0.0000393100000000,  0.0003754300000000 ]  - [   0.0016839100000000,  0.0015910100000000, -0.0000844000000000 ]  - [  -0.0011689500000000, -0.0007582600000000,  0.0007128200000000 ]  - [   0.0002409900000000, -0.0001813200000000,  0.0004677300000000 ]  - [  -0.0001189000000000,  0.0001137700000000,  0.0005776100000000 ]- atom:    1  displacement:    [  -0.0099998669052529,  0.0000000000000000,  0.0000515933835656 ]  forces:  - [   0.0143298500000000, -0.0018944100000000, -0.0013205800000000 ]  - [  -0.0031177400000000,  0.0000496400000000, -0.0002191300000000 ]  - [  -0.0000381700000000,  0.0000290000000000, -0.0001872800000000 ]  - [  -0.0001843500000000,  0.0000290800000000, -0.0001917000000000 ]  - [  -0.0002073700000000, -0.0000125100000000,  0.0001850500000000 ]  - [  -0.0000432500000000, -0.0000025800000000, -0.0006196800000000 ]  - [  -0.0001116500000000,  0.0000197400000000, -0.0001690900000000 ]  - [  -0.0001097600000000,  0.0000323300000000, -0.0002171400000000 ]  - [   0.0003110000000000,  0.0012659100000000,  0.0021383300000000 ]  - [  -0.0008907300000000, -0.0005527900000000, -0.0009453400000000 ]  - [  -0.0000535100000000, -0.0000140000000000, -0.0001495600000000 ]  - [  -0.0001661100000000,  0.0000324100000000, -0.0002247400000000 ]  - [   0.0002964800000000, -0.0012639900000000,  0.0019545300000000 ]  - [  -0.0008901000000000,  0.0003240300000000, -0.0008411100000000 ]  - [  -0.0000537400000000,  0.0000348600000000, -0.0001532200000000 ]  - [  -0.0001659700000000, -0.0000347800000000, -0.0002311700000000 ]  - [  -0.0002013300000000, -0.0002858200000000,  0.0003243700000000 ]  - [   0.0004266600000000,  0.0004719300000000,  0.0000196300000000 ]  - [  -0.0002007600000000,  0.0001507400000000,  0.0003103300000000 ]  - [   0.0004265500000000, -0.0002957800000000,  0.0000106600000000 ]  - [   0.0002683200000000, -0.0000765700000000,  0.0000444700000000 ]  - [  -0.0000374800000000,  0.0001017200000000,  0.0003294300000000 ]  - [   0.0002677500000000,  0.0000682100000000,  0.0000121400000000 ]  - [  -0.0000383300000000, -0.0000287800000000,  0.0002949600000000 ]  - [  -0.0001370700000000,  0.0000319200000000,  0.0001530800000000 ]  - [   0.0003439700000000, -0.0000369200000000,  0.0001463900000000 ]  - [   0.0000997200000000, -0.0000157100000000,  0.0001875800000000 ]  - [   0.0001318500000000,  0.0000028900000000,  0.0001970300000000 ]  - [  -0.0017433100000000, -0.0036710200000000, -0.0012034000000000 ]  - [  -0.0018158800000000,  0.0028819300000000,  0.0014308800000000 ]  - [   0.0000581000000000,  0.0001960500000000,  0.0001375900000000 ]  - [   0.0001067200000000, -0.0001681700000000,  0.0002249700000000 ]  - [   0.0012524200000000, -0.0019178900000000,  0.0042006200000000 ]  - [  -0.0034306500000000,  0.0014321000000000, -0.0030079900000000 ]  - [  -0.0004926900000000,  0.0005094200000000, -0.0006809200000000 ]  - [  -0.0006000900000000,  0.0004550400000000, -0.0007448200000000 ]  - [   0.0001250400000000,  0.0009453800000000,  0.0003643900000000 ]  - [  -0.0015367700000000,  0.0004575000000000, -0.0009604700000000 ]  - [  -0.0004839100000000,  0.0004579700000000, -0.0007199200000000 ]  - [  -0.0006055200000000,  0.0004827400000000, -0.0007455700000000 ]  - [  -0.0006715000000000,  0.0030680400000000,  0.0005292500000000 ]  - [  -0.0005418300000000, -0.0010449500000000,  0.0008912900000000 ]  - [   0.0005652200000000,  0.0001970200000000,  0.0006981100000000 ]  - [   0.0005405200000000,  0.0007349600000000,  0.0007686600000000 ]  - [   0.0004891600000000,  0.0004798800000000,  0.0008355500000000 ]  - [   0.0007531900000000,  0.0004627000000000,  0.0006461100000000 ]  - [   0.0004938400000000,  0.0004918500000000,  0.0007604000000000 ]  - [   0.0005917800000000,  0.0004515200000000,  0.0006749600000000 ]  - [  -0.0005387700000000, -0.0004760500000000, -0.0006379200000000 ]  - [  -0.0005465100000000, -0.0004334600000000, -0.0008093100000000 ]  - [  -0.0007799200000000, -0.0003713100000000, -0.0005094200000000 ]  - [  -0.0004637800000000, -0.0005393900000000, -0.0008986100000000 ]  - [  -0.0000490000000000, -0.0004674100000000, -0.0007760500000000 ]  - [  -0.0010543600000000, -0.0004240000000000, -0.0006416400000000 ]  - [   0.0033691300000000,  0.0003680200000000, -0.0004822500000000 ]  - [  -0.0020621600000000, -0.0005091100000000, -0.0008687900000000 ]  - [  -0.0021558200000000, -0.0012814900000000,  0.0027585500000000 ]  - [   0.0024626800000000,  0.0023557700000000, -0.0051786500000000 ]  - [   0.0004639700000000, -0.0004500200000000,  0.0007402500000000 ]  - [   0.0006271000000000, -0.0004707000000000,  0.0007015400000000 ]  - [   0.0020238200000000, -0.0011644000000000, -0.0002705800000000 ]  - [  -0.0005224500000000, -0.0004400000000000,  0.0008163200000000 ]  - [   0.0005947700000000, -0.0004329000000000,  0.0007048000000000 ]  - [   0.0004956300000000, -0.0004668200000000,  0.0007148400000000 ]  - [   0.0032322300000000,  0.0000114200000000,  0.0000313600000000 ]  - [  -0.0050418700000000, -0.0003082100000000,  0.0005444300000000 ]  - [   0.0000943400000000, -0.0000170800000000,  0.0000025400000000 ]  - 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