# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f03a698-1852-466d-8610-b7c84ee60bbc/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 RbCO2 / Pbam (55) / materials id 556872](https://mdr.nims.go.jp/datasets/d8a22b27-b7d1-441a-b0b7-1f1fad8a3905)

## 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: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     6.311732220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.347127880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.611808370000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.096133690000000,  0.151210670000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.403866310000000,  0.651210670000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.903866310000000,  0.848789330000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.596133690000000,  0.348789330000000,  0.500000000000000 ]    mass: 85.467800  - symbol: C  # 5    coordinates: [  0.068527900000000,  0.441612310000000,  0.000000000000000 ]    mass: 12.010700  - symbol: C  # 6    coordinates: [  0.568527900000000,  0.058387690000000,  0.000000000000000 ]    mass: 12.010700  - symbol: C  # 7    coordinates: [  0.931472100000000,  0.558387690000000,  0.000000000000000 ]    mass: 12.010700  - symbol: C  # 8    coordinates: [  0.431472100000000,  0.941612310000000,  0.000000000000000 ]    mass: 12.010700  - symbol: O  # 9    coordinates: [  0.468102320000000,  0.155143160000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.267784000000000,  0.453525180000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.232216000000000,  0.953525180000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.968102320000000,  0.344856840000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.031897680000000,  0.655143160000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.531897680000000,  0.844856840000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.732216000000000,  0.546474820000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.767784000000000,  0.046474820000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.158435111811508,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.088128027689065,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.276869616978046 ] # c*unit_cell:  lattice:  - [     6.311732220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.347127880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.611808370000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.096133690000000,  0.151210670000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.403866310000000,  0.651210670000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.903866310000000,  0.848789330000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.596133690000000,  0.348789330000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.068527900000000,  0.441612310000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.568527900000000,  0.058387690000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 7    coordinates: [  0.931472100000000,  0.558387690000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.431472100000000,  0.941612310000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.468102320000000,  0.155143160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.267784000000000,  0.453525180000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.232216000000000,  0.953525180000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.968102320000000,  0.344856840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.031897680000000,  0.655143160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.531897680000000,  0.844856840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.732216000000000,  0.546474820000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.767784000000000,  0.046474820000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16supercell:  lattice:  - [    12.623464439999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.347127880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.447233480000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.048066845000000,  0.151210670000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.548066845000000,  0.151210670000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.048066845000000,  0.151210670000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.548066845000000,  0.151210670000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.048066845000000,  0.151210670000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.548066845000000,  0.151210670000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.048066845000000,  0.151210670000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.548066845000000,  0.151210670000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.201933155000000,  0.651210670000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.701933155000000,  0.651210670000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.201933155000000,  0.651210670000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 12    coordinates: [  0.701933155000000,  0.651210670000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 13    coordinates: [  0.201933155000000,  0.651210670000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 14    coordinates: [  0.701933155000000,  0.651210670000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 15    coordinates: [  0.201933155000000,  0.651210670000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 16    coordinates: [  0.701933155000000,  0.651210670000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 17    coordinates: [  0.451933155000000,  0.848789330000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.951933155000000,  0.848789330000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 19    coordinates: [  0.451933155000000,  0.848789330000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 20    coordinates: [  0.951933155000000,  0.848789330000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 21    coordinates: [  0.451933155000000,  0.848789330000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 22    coordinates: [  0.951933155000000,  0.848789330000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 23    coordinates: [  0.451933155000000,  0.848789330000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 24    coordinates: [  0.951933155000000,  0.848789330000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 25    coordinates: [  0.298066845000000,  0.348789330000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.798066845000000,  0.348789330000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 27    coordinates: [  0.298066845000000,  0.348789330000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 28    coordinates: [  0.798066845000000,  0.348789330000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 29    coordinates: [  0.298066845000000,  0.348789330000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 30    coordinates: [  0.798066845000000,  0.348789330000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 31    coordinates: [  0.298066845000000,  0.348789330000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 32    coordinates: [  0.798066845000000,  0.348789330000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: C  # 33    coordinates: [  0.034263950000000,  0.441612310000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 34    coordinates: [  0.534263950000000,  0.441612310000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 35    coordinates: [  0.034263950000000,  0.441612310000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 36    coordinates: [  0.534263950000000,  0.441612310000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 37    coordinates: [  0.034263950000000,  0.441612310000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 38    coordinates: [  0.534263950000000,  0.441612310000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 39    coordinates: [  0.034263950000000,  0.441612310000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 40    coordinates: [  0.534263950000000,  0.441612310000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 41    coordinates: [  0.284263950000000,  0.058387690000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 41  - symbol: C  # 42    coordinates: [  0.784263950000000,  0.058387690000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 41  - symbol: C  # 43    coordinates: [  0.284263950000000,  0.058387690000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 41  - symbol: C  # 44    coordinates: [  0.784263950000000,  0.058387690000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 41  - symbol: C  # 45    coordinates: [  0.284263950000000,  0.058387690000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 41  - symbol: C  # 46    coordinates: [  0.784263950000000,  0.058387690000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 41  - symbol: C  # 47    coordinates: [  0.284263950000000,  0.058387690000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 41  - symbol: C  # 48    coordinates: [  0.784263950000000,  0.058387690000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 41  - symbol: C  # 49    coordinates: [  0.465736050000000,  0.558387690000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 50    coordinates: [  0.965736050000000,  0.558387690000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 51    coordinates: [  0.465736050000000,  0.558387690000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 52    coordinates: [  0.965736050000000,  0.558387690000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 53    coordinates: [  0.465736050000000,  0.558387690000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 54    coordinates: [  0.965736050000000,  0.558387690000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 55    coordinates: [  0.465736050000000,  0.558387690000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 56    coordinates: [  0.965736050000000,  0.558387690000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 49  - symbol: C  # 57    coordinates: [  0.215736050000000,  0.941612310000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 57  - symbol: C  # 58    coordinates: [  0.715736050000000,  0.941612310000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 57  - symbol: C  # 59    coordinates: [  0.215736050000000,  0.941612310000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 57  - symbol: C  # 60    coordinates: [  0.715736050000000,  0.941612310000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 57  - symbol: C  # 61    coordinates: [  0.215736050000000,  0.941612310000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 57  - symbol: C  # 62    coordinates: [  0.715736050000000,  0.941612310000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 57  - symbol: C  # 63    coordinates: [  0.215736050000000,  0.941612310000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 57  - symbol: C  # 64    coordinates: [  0.715736050000000,  0.941612310000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.234051160000000,  0.155143160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.734051160000000,  0.155143160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.234051160000000,  0.155143160000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.734051160000000,  0.155143160000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.234051160000000,  0.155143160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.734051160000000,  0.155143160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.234051160000000,  0.155143160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.734051160000000,  0.155143160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.133892000000000,  0.453525180000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.633892000000000,  0.453525180000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.133892000000000,  0.453525180000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.633892000000000,  0.453525180000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.133892000000000,  0.453525180000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.633892000000000,  0.453525180000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.133892000000000,  0.453525180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.633892000000000,  0.453525180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.116108000000000,  0.953525180000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.616108000000000,  0.953525180000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.116108000000000,  0.953525180000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.616108000000000,  0.953525180000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.116108000000000,  0.953525180000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.616108000000000,  0.953525180000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.116108000000000,  0.953525180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.616108000000000,  0.953525180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.484051160000000,  0.344856840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.984051160000000,  0.344856840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.484051160000000,  0.344856840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.984051160000000,  0.344856840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.484051160000000,  0.344856840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.984051160000000,  0.344856840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.484051160000000,  0.344856840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.984051160000000,  0.344856840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 97    coordinates: [  0.015948840000000,  0.655143160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.515948840000000,  0.655143160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.015948840000000,  0.655143160000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.515948840000000,  0.655143160000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.015948840000000,  0.655143160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.515948840000000,  0.655143160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.015948840000000,  0.655143160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 104    coordinates: [  0.515948840000000,  0.655143160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 105    coordinates: [  0.265948840000000,  0.844856840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.765948840000000,  0.844856840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.265948840000000,  0.844856840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.765948840000000,  0.844856840000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.265948840000000,  0.844856840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 110    coordinates: [  0.765948840000000,  0.844856840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 111    coordinates: [  0.265948840000000,  0.844856840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 112    coordinates: [  0.765948840000000,  0.844856840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 113    coordinates: [  0.366108000000000,  0.546474820000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.866108000000000,  0.546474820000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 115    coordinates: [  0.366108000000000,  0.546474820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 116    coordinates: [  0.866108000000000,  0.546474820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 117    coordinates: [  0.366108000000000,  0.546474820000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 118    coordinates: [  0.866108000000000,  0.546474820000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 119    coordinates: [  0.366108000000000,  0.546474820000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 120    coordinates: [  0.866108000000000,  0.546474820000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 121    coordinates: [  0.383892000000000,  0.046474820000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.883892000000000,  0.046474820000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 123    coordinates: [  0.383892000000000,  0.046474820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 124    coordinates: [  0.883892000000000,  0.046474820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 125    coordinates: [  0.383892000000000,  0.046474820000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 126    coordinates: [  0.883892000000000,  0.046474820000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 127    coordinates: [  0.383892000000000,  0.046474820000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 128    coordinates: [  0.883892000000000,  0.046474820000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 121born_effective_charge:- # 1 (Rb)  - [  1.310854590000000, -0.029551320000000,  0.000000000000000 ]  - [ -0.142973300000000,  1.255356590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.298581740000000 ]- # 2 (Rb)  - [  1.310854590000000,  0.029551320000000,  0.000000000000000 ]  - [  0.142973300000000,  1.255356590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.298581740000000 ]- # 3 (Rb)  - [  1.310854590000000, -0.029551320000000,  0.000000000000000 ]  - [ -0.142973300000000,  1.255356590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.298581740000000 ]- # 4 (Rb)  - [  1.310854590000000,  0.029551320000000,  0.000000000000000 ]  - [  0.142973300000000,  1.255356590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.298581740000000 ]- # 5 (C)  - [  2.198705950000000,  0.644081800000000,  0.000000000000000 ]  - [  0.709307130000000,  1.633728890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.264639700000000 ]- # 6 (C)  - [  2.198705950000000, -0.644081800000000,  0.000000000000000 ]  - [ -0.709307130000000,  1.633728890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.264639700000000 ]- # 7 (C)  - [  2.198705950000000,  0.644081800000000,  0.000000000000000 ]  - [  0.709307130000000,  1.633728890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.264639700000000 ]- # 8 (C)  - [  2.198705950000000, -0.644081800000000,  0.000000000000000 ]  - [ -0.709307130000000,  1.633728890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.264639700000000 ]- # 9 (O)  - [ -1.317110140000000,  0.678153540000000,  0.000000000000000 ]  - [  0.322379960000000, -1.885373110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.791283910000000 ]- # 10 (O)  - [ -2.192450400000000,  0.077475690000000,  0.000000000000000 ]  - [ -0.382501900000000, -1.003712380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.771937520000000 ]- # 11 (O)  - [ -2.192450400000000, -0.077475690000000,  0.000000000000000 ]  - [  0.382501900000000, -1.003712380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.771937520000000 ]- # 12 (O)  - [ -1.317110140000000, -0.678153540000000,  0.000000000000000 ]  - [ -0.322379960000000, -1.885373110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.791283910000000 ]- # 13 (O)  - [ -1.317110140000000, -0.678153540000000,  0.000000000000000 ]  - [ -0.322379960000000, -1.885373110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.791283910000000 ]- # 14 (O)  - [ -1.317110140000000,  0.678153540000000,  0.000000000000000 ]  - [  0.322379960000000, -1.885373110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.791283910000000 ]- # 15 (O)  - [ -2.192450400000000,  0.077475690000000,  0.000000000000000 ]  - [ -0.382501900000000, -1.003712380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.771937520000000 ]- # 16 (O)  - [ -2.192450400000000, -0.077475690000000,  0.000000000000000 ]  - [  0.382501900000000, -1.003712380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.771937520000000 ]dielectric_constant:  - [  2.713058100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.601626700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.166415730000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0213707600000000,  0.0018792800000000,  0.0000000000000000 ]  - [   0.0017003600000000, -0.0000144300000000,  0.0000000000000000 ]  - [  -0.0018426000000000,  0.0001177000000000, -0.0000136300000000 ]  - [   0.0009307200000000, -0.0000425200000000, -0.0000365700000000 ]  - [  -0.0000652400000000, -0.0000201100000000,  0.0000000000000000 ]  - [   0.0003474500000000, -0.0000615800000000,  0.0000000000000000 ]  - [  -0.0018426000000000,  0.0001177000000000,  0.0000136300000000 ]  - [   0.0009307200000000, -0.0000425200000000,  0.0000365700000000 ]  - [  -0.0005335900000000, -0.0003856100000000,  0.0000000000000000 ]  - [   0.0002220800000000, -0.0000124700000000,  0.0000000000000000 ]  - [  -0.0003628000000000, -0.0002873100000000,  0.0001481500000000 ]  - [   0.0000527600000000,  0.0000101200000000, -0.0001483600000000 ]  - [  -0.0002372200000000, -0.0001183200000000,  0.0000000000000000 ]  - [  -0.0000619200000000, -0.0000362400000000,  0.0000000000000000 ]  - [  -0.0003628000000000, -0.0002873100000000, -0.0001481500000000 ]  - [   0.0000527600000000,  0.0000101200000000,  0.0001483600000000 ]  - [   0.0007620200000000, -0.0003364000000000,  0.0000000000000000 ]  - [  -0.0013393800000000,  0.0024523300000000,  0.0000000000000000 ]  - [   0.0003472500000000, -0.0001226500000000,  0.0002436600000000 ]  - [  -0.0007356300000000,  0.0002772200000000, -0.0003039500000000 ]  - [   0.0000052000000000,  0.0000338500000000,  0.0000000000000000 ]  - [  -0.0002971300000000,  0.0000619100000000,  0.0000000000000000 ]  - [   0.0003472500000000, -0.0001226500000000, -0.0002436600000000 ]  - [  -0.0007356300000000,  0.0002772200000000,  0.0003039500000000 ]  - [   0.0026781700000000,  0.0029925300000000,  0.0000000000000000 ]  - [   0.0026616200000000, -0.0027442200000000,  0.0000000000000000 ]  - [   0.0003063600000000,  0.0005680900000000,  0.0005715200000000 ]  - [   0.0003086100000000, -0.0003461000000000, -0.0006447100000000 ]  - [   0.0001496900000000,  0.0001300300000000,  0.0000000000000000 ]  - [   0.0001502400000000,  0.0000117500000000,  0.0000000000000000 ]  - [   0.0003063600000000,  0.0005680900000000, -0.0005715200000000 ]  - [   0.0003086100000000, -0.0003461000000000,  0.0006447100000000 ]  - [  -0.0035275100000000, -0.0029458800000000, -0.0001072800000000 ]  - [   0.0011330100000000, -0.0003873200000000,  0.0000055600000000 ]  - [  -0.0035275100000000, -0.0029458800000000,  0.0001072800000000 ]  - [   0.0011330100000000, -0.0003873200000000, -0.0000055600000000 ]  - [  -0.0004838800000000, -0.0011111000000000, -0.0000239900000000 ]  - [   0.0002635300000000, -0.0008275600000000,  0.0000048500000000 ]  - [  -0.0004838800000000, -0.0011111000000000,  0.0000239900000000 ]  - [   0.0002635300000000, -0.0008275600000000, -0.0000048500000000 ]  - [   0.0055249900000000, -0.0026700400000000, -0.0011706900000000 ]  - [   0.0045545000000000,  0.0010228400000000,  0.0006776600000000 ]  - [   0.0055249900000000, -0.0026700400000000,  0.0011706900000000 ]  - [   0.0045545000000000,  0.0010228400000000, -0.0006776600000000 ]  - [  -0.0000026700000000,  0.0008881600000000,  0.0001080600000000 ]  - [  -0.0001128400000000,  0.0010523600000000, -0.0000935500000000 ]  - [  -0.0000026700000000,  0.0008881600000000, -0.0001080600000000 ]  - [  -0.0001128400000000,  0.0010523600000000,  0.0000935500000000 ]  - 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[   0.0003995200000000, -0.0009504800000000,  0.0000604000000000 ]  - [   0.0021089400000000,  0.0011117000000000, -0.0010609500000000 ]  - [  -0.0018562000000000,  0.0002022200000000, -0.0005657600000000 ]  - [   0.0021089400000000,  0.0011117000000000,  0.0010609500000000 ]  - [  -0.0018562000000000,  0.0002022200000000,  0.0005657600000000 ]  - [   0.0003066100000000, -0.0006749500000000, -0.0001898200000000 ]  - [   0.0002133900000000, -0.0008148000000000,  0.0001523900000000 ]  - [   0.0003066100000000, -0.0006749500000000,  0.0001898200000000 ]  - [   0.0002133900000000, -0.0008148000000000, -0.0001523900000000 ]  - [   0.0025219600000000,  0.0002021800000000,  0.0005401300000000 ]  - [  -0.0013226500000000,  0.0003734300000000, -0.0002365100000000 ]  - [   0.0025219600000000,  0.0002021800000000, -0.0005401300000000 ]  - [  -0.0013226500000000,  0.0003734300000000,  0.0002365100000000 ]  - [   0.0001898300000000,  0.0003040900000000, -0.0000605400000000 ]  - [  -0.0004960200000000,  0.0003184600000000,  0.0000786600000000 ]  - [   0.0001898300000000,  0.0003040900000000,  0.0000605400000000 ]  - [  -0.0004960200000000,  0.0003184600000000, -0.0000786600000000 ]  - [   0.0013885700000000,  0.0008122400000000, -0.0000366700000000 ]  - [  -0.0014288400000000, -0.0002191400000000, -0.0000307400000000 ]  - [   0.0013885700000000,  0.0008122400000000,  0.0000366700000000 ]  - [  -0.0014288400000000, -0.0002191400000000,  0.0000307400000000 ]  - [   0.0004019300000000,  0.0003431000000000, -0.0000740100000000 ]  - [  -0.0001239900000000,  0.0002585700000000,  0.0000225800000000 ]  - [   0.0004019300000000,  0.0003431000000000,  0.0000740100000000 ]  - [  -0.0001239900000000,  0.0002585700000000, -0.0000225800000000 ]  - [  -0.0005456900000000,  0.0001668900000000,  0.0001561100000000 ]  - [   0.0022759700000000,  0.0016647000000000,  0.0001970400000000 ]  - [  -0.0005456900000000,  0.0001668900000000, -0.0001561100000000 ]  - [   0.0022759700000000,  0.0016647000000000, -0.0001970400000000 ]  - [   0.0000459700000000,  0.0006108900000000, -0.0000450100000000 ]  - [   0.0004868700000000,  0.0008440300000000,  0.0000847400000000 ]  - [   0.0000459700000000,  0.0006108900000000,  0.0000450100000000 ]  - [   0.0004868700000000,  0.0008440300000000, -0.0000847400000000 ]  - [   0.0002225400000000, -0.0002802900000000, -0.0000750300000000 ]  - [  -0.0006973500000000, -0.0008842300000000, -0.0000107800000000 ]  - [   0.0002225400000000, -0.0002802900000000,  0.0000750300000000 ]  - [  -0.0006973500000000, -0.0008842300000000,  0.0000107800000000 ]  - [  -0.0001050900000000, -0.0006745700000000,  0.0000245500000000 ]  - [  -0.0004183100000000, -0.0007485100000000, -0.0000135000000000 ]  - [  -0.0001050900000000, -0.0006745700000000, -0.0000245500000000 ]  - [  -0.0004183100000000, -0.0007485100000000,  0.0000135000000000 ]  - [  -0.0005022600000000,  0.0023979700000000,  0.0001284200000000 ]  - [  -0.0008513800000000,  0.0000661800000000, -0.0001659700000000 ]  - [  -0.0005022600000000,  0.0023979700000000, -0.0001284200000000 ]  - [  -0.0008513800000000,  0.0000661800000000,  0.0001659700000000 ]  - [  -0.0001781700000000,  0.0007321100000000, -0.0001102800000000 ]  - [  -0.0003645700000000,  0.0007513300000000,  0.0000827200000000 ]  - [  -0.0001781700000000,  0.0007321100000000,  0.0001102800000000 ]  - [  -0.0003645700000000,  0.0007513300000000, -0.0000827200000000 ]  - [  -0.0004280900000000, -0.0004097400000000,  0.0001905400000000 ]  - [   0.0006459000000000, -0.0000227200000000, -0.0002116900000000 ]  - [  -0.0004280900000000, -0.0004097400000000, -0.0001905400000000 ]  - [   0.0006459000000000, -0.0000227200000000,  0.0002116900000000 ]  - [  -0.0000445300000000, -0.0003294200000000, -0.0000810200000000 ]  - [   0.0003505100000000, -0.0002663800000000,  0.0000935400000000 ]  - [  -0.0000445300000000, -0.0003294200000000,  0.0000810200000000 ]  - [   0.0003505100000000, -0.0002663800000000, -0.0000935400000000 ]  - [  -0.0034235200000000,  0.0004606600000000,  0.0002165300000000 ]  - [  -0.0001037700000000, -0.0003753200000000,  0.0002414800000000 ]  - [  -0.0034235200000000,  0.0004606600000000, -0.0002165300000000 ]  - [  -0.0001037700000000, -0.0003753200000000, -0.0002414800000000 ]  - [  -0.0002521800000000, -0.0003148300000000, -0.0001341900000000 ]  - [  -0.0000817200000000, -0.0003160700000000,  0.0001639700000000 ]  - [  -0.0002521800000000, -0.0003148300000000,  0.0001341900000000 ]  - [  -0.0000817200000000, -0.0003160700000000, -0.0001639700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0214828500000000, -0.0018800000000000,  0.0000000000000000 ]  - [  -0.0014072200000000, -0.0001042500000000,  0.0000000000000000 ]  - [   0.0021355900000000, -0.0002335000000000, -0.0000105300000000 ]  - [  -0.0006376000000000, -0.0000756400000000,  0.0000389000000000 ]  - [   0.0003589900000000, -0.0000977800000000,  0.0000000000000000 ]  - [  -0.0000540500000000, -0.0000566700000000,  0.0000000000000000 ]  - [   0.0021355900000000, -0.0002335000000000,  0.0000105300000000 ]  - [  -0.0006376000000000, -0.0000756400000000, -0.0000389000000000 ]  - [   0.0002367200000000,  0.0002662000000000,  0.0000000000000000 ]  - [  -0.0005144000000000, -0.0001053400000000,  0.0000000000000000 ]  - [   0.0000676100000000,  0.0001681600000000, -0.0001488400000000 ]  - [  -0.0003456600000000, -0.0001287700000000,  0.0001488700000000 ]  - [  -0.0000567300000000, -0.0000001200000000,  0.0000000000000000 ]  - [  -0.0002315800000000, -0.0000824000000000,  0.0000000000000000 ]  - [   0.0000676100000000,  0.0001681600000000,  0.0001488400000000 ]  - [  -0.0003456600000000, -0.0001287700000000, -0.0001488700000000 ]  - [  -0.0010553600000000,  0.0004529100000000,  0.0000000000000000 ]  - [   0.0010600400000000, -0.0023332500000000,  0.0000000000000000 ]  - [  -0.0006413400000000,  0.0002406200000000, -0.0002424700000000 ]  - [   0.0004436700000000, -0.0001586800000000,  0.0003034800000000 ]  - [  -0.0002991400000000,  0.0000847200000000,  0.0000000000000000 ]  - [   0.0000040500000000,  0.0000567100000000,  0.0000000000000000 ]  - [  -0.0006413400000000,  0.0002406200000000,  0.0002424700000000 ]  - 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