# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bd4bd1db-560e-4947-bd42-a61bc15e43b6/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 RbNb(GeO3)3 / P-6c2 (188) / materials id 540633](https://mdr.nims.go.jp/datasets/1670a1a5-6530-421b-9a2c-802c32ec74f6)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-6c2"  number: 188  Hall_symbol: "P -6c 2"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.089473550000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.544736780000000,     6.139664200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.268348560000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Nb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Ge # 5    coordinates: [  0.742514090000000,  0.622006730000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.879492640000000,  0.257485910000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.377993270000000,  0.120507360000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.377993270000000,  0.257485910000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 9    coordinates: [  0.879492640000000,  0.622006730000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.742514090000000,  0.120507360000000,  0.250000000000000 ]    mass: 72.640000  - symbol: O  # 11    coordinates: [  0.931913030000000,  0.529447590000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.597534570000000,  0.068086970000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.470552410000000,  0.402465430000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.470552410000000,  0.068086970000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.597534570000000,  0.529447590000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.931913030000000,  0.402465430000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.767206290000000,  0.771733190000000,  0.610562940000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.004526900000000,  0.232793710000000,  0.889437060000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.228266810000000,  0.995473100000000,  0.889437060000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.228266810000000,  0.995473100000000,  0.610562940000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.004526900000000,  0.232793710000000,  0.610562940000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.228266810000000,  0.232793710000000,  0.389437060000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.004526900000000,  0.771733190000000,  0.389437060000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.767206290000000,  0.995473100000000,  0.389437060000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.004526900000000,  0.771733190000000,  0.110562940000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.767206290000000,  0.995473100000000,  0.110562940000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.767206290000000,  0.771733190000000,  0.889437060000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.228266810000000,  0.232793710000000,  0.110562940000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.141054197176601,     0.081437678742312,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.162875357254880,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097386643446782 ] # c*unit_cell:  lattice:  - [     7.089473550000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.544736780000000,     6.139664200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.268348560000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Nb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.742514090000000,  0.622006730000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.879492640000000,  0.257485910000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.377993270000000,  0.120507360000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.377993270000000,  0.257485910000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.879492640000000,  0.622006730000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.742514090000000,  0.120507360000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.931913030000000,  0.529447590000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.597534570000000,  0.068086970000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.470552410000000,  0.402465430000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.470552410000000,  0.068086970000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.597534570000000,  0.529447590000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.931913030000000,  0.402465430000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.767206290000000,  0.771733190000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.004526900000000,  0.232793710000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.228266810000000,  0.995473100000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.228266810000000,  0.995473100000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.004526900000000,  0.232793710000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.228266810000000,  0.232793710000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.004526900000000,  0.771733190000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.767206290000000,  0.995473100000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.004526900000000,  0.771733190000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.767206290000000,  0.995473100000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.767206290000000,  0.771733190000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.228266810000000,  0.232793710000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [    14.178947100000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.089473560000000,    12.279328400000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.268348560000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Nb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Ge # 17    coordinates: [  0.371257045000000,  0.311003365000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.871257045000000,  0.311003365000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 19    coordinates: [  0.371257045000000,  0.811003365000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 20    coordinates: [  0.871257045000000,  0.811003365000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 21    coordinates: [  0.439746320000000,  0.128742955000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.939746320000000,  0.128742955000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 23    coordinates: [  0.439746320000000,  0.628742955000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 24    coordinates: [  0.939746320000000,  0.628742955000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 25    coordinates: [  0.188996635000000,  0.060253680000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.688996635000000,  0.060253680000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 27    coordinates: [  0.188996635000000,  0.560253680000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 28    coordinates: [  0.688996635000000,  0.560253680000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 29    coordinates: [  0.188996635000000,  0.128742955000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.688996635000000,  0.128742955000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 31    coordinates: [  0.188996635000000,  0.628742955000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 32    coordinates: [  0.688996635000000,  0.628742955000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 33    coordinates: [  0.439746320000000,  0.311003365000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.939746320000000,  0.311003365000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 35    coordinates: [  0.439746320000000,  0.811003365000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 36    coordinates: [  0.939746320000000,  0.811003365000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 37    coordinates: [  0.371257045000000,  0.060253680000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.871257045000000,  0.060253680000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 39    coordinates: [  0.371257045000000,  0.560253680000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 40    coordinates: [  0.871257045000000,  0.560253680000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.465956515000000,  0.264723795000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.965956515000000,  0.264723795000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.465956515000000,  0.764723795000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.965956515000000,  0.764723795000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.298767285000000,  0.034043485000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.798767285000000,  0.034043485000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.298767285000000,  0.534043485000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.798767285000000,  0.534043485000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.235276205000000,  0.201232715000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.735276205000000,  0.201232715000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.235276205000000,  0.701232715000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.735276205000000,  0.701232715000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.235276205000000,  0.034043485000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.735276205000000,  0.034043485000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.235276205000000,  0.534043485000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.735276205000000,  0.534043485000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.298767285000000,  0.264723795000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.798767285000000,  0.264723795000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.298767285000000,  0.764723795000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.798767285000000,  0.764723795000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.465956515000000,  0.201232715000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.965956515000000,  0.201232715000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.465956515000000,  0.701232715000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.965956515000000,  0.701232715000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.383603145000000,  0.385866595000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.883603145000000,  0.385866595000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.383603145000000,  0.885866595000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.883603145000000,  0.885866595000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.002263450000000,  0.116396855000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.502263450000000,  0.116396855000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.002263450000000,  0.616396855000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.502263450000000,  0.616396855000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.114133405000000,  0.497736550000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.614133405000000,  0.497736550000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.114133405000000,  0.997736550000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.614133405000000,  0.997736550000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.114133405000000,  0.497736550000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.614133405000000,  0.497736550000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.114133405000000,  0.997736550000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.614133405000000,  0.997736550000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 81    coordinates: [  0.002263450000000,  0.116396855000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.502263450000000,  0.116396855000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.002263450000000,  0.616396855000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.502263450000000,  0.616396855000000,  0.610562940000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.114133405000000,  0.116396855000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.614133405000000,  0.116396855000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.114133405000000,  0.616396855000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.614133405000000,  0.616396855000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.002263450000000,  0.385866595000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.502263450000000,  0.385866595000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.002263450000000,  0.885866595000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.502263450000000,  0.885866595000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.383603145000000,  0.497736550000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.883603145000000,  0.497736550000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.383603145000000,  0.997736550000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.883603145000000,  0.997736550000000,  0.389437060000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 97    coordinates: [  0.002263450000000,  0.385866595000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.502263450000000,  0.385866595000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.002263450000000,  0.885866595000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.502263450000000,  0.885866595000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.383603145000000,  0.497736550000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 102    coordinates: [  0.883603145000000,  0.497736550000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 103    coordinates: [  0.383603145000000,  0.997736550000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 104    coordinates: [  0.883603145000000,  0.997736550000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 105    coordinates: [  0.383603145000000,  0.385866595000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.883603145000000,  0.385866595000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.383603145000000,  0.885866595000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.883603145000000,  0.885866595000000,  0.889437060000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.114133405000000,  0.116396855000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.614133405000000,  0.116396855000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.114133405000000,  0.616396855000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.614133405000000,  0.616396855000000,  0.110562940000000 ]    mass: 15.999400    reduced_to: 109born_effective_charge:- # 1 (Rb)  - [  1.432869410000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.432869410000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.036462410000000 ]- # 2 (Rb)  - [  1.432869410000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.432869410000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.036462410000000 ]- # 3 (Nb)  - [  5.788875850000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.788875850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.277252160000000 ]- # 4 (Nb)  - [  5.788875850000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  5.788875850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.277252160000000 ]- # 5 (Ge)  - [  2.809812960000000,  0.372368650000000,  0.000000000000000 ]  - [ -0.495830690000000,  4.522924860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.979459950000000 ]- # 6 (Ge)  - [  4.148107516373461, -0.276834033244452,  0.000000000000000 ]  - [ -1.145033369744621,  3.184630303626539,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.979459950000000 ]- # 7 (Ge)  - [  4.041186252565977,  1.206764392664097,  0.000000000000000 ]  - [  0.338565052973052,  3.291551567434023,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.979459950000000 ]- # 8 (Ge)  - [  4.148107515922566,  0.276834033244452,  0.000000000000000 ]  - [  1.145033371313887,  3.184630304077433,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.979459950000000 ]- # 9 (Ge)  - [  2.809812960606497, -0.372368650000000,  0.000000000000000 ]  - [  0.495830687209763,  4.522924859393503,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.979459950000000 ]- # 10 (Ge)  - [  4.041186254531499, -1.206764392664097,  0.000000000000000 ]  - [ -0.338565051752082,  3.291551565468501,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.979459950000000 ]- # 11 (O)  - [ -1.983967110000000,  0.794684340000000,  0.000000000000000 ]  - [  1.195290810000000, -2.457327030000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.124067230000000 ]- # 12 (O)  - [ -3.200671566331554, -0.492826165338200,  0.000000000000000 ]  - [ -0.092219694701906, -1.240622573668446,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.124067230000000 ]- # 13 (O)  - [ -1.477302533179079, -0.902767882729290,  0.000000000000000 ]  - [ -0.502161408452484, -2.963991606820921,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.124067230000000 ]- # 14 (O)  - [ -3.200671567134246,  0.492826165338200,  0.000000000000000 ]  - [  0.092219691509470, -1.240622572865753,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.124067230000000 ]- # 15 (O)  - [ -1.983967108705655, -0.794684340000000,  0.000000000000000 ]  - [ -1.195290809229013, -2.457327031294345,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.124067230000000 ]- # 16 (O)  - [ -1.477302534649465,  0.902767882729290,  0.000000000000000 ]  - [  0.502161410873934, -2.963991605350535,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.124067230000000 ]- # 17 (O)  - [ -1.292599000000000, -0.492787300000000,  0.262261750000000 ]  - [ -0.487869660000000, -2.560371260000000,  1.321289870000000 ]  - [  0.476093230000000,  1.696129620000000, -2.979982120000000 ]- # 18 (O)  - [ -1.818791275120151,  0.791666913415536, -1.013139719161445 ]  - [  0.796584549946707, -2.034178984879849,  0.887770271778179 ]  - [ -1.230844722873610,  1.260373643365210, -2.979982120000000 ]- # 19 (O)  - [ -2.668065114873841, -0.306256070378828,  1.275401469161445 ]  - [ -0.301338432998413, -1.184905145126159,  0.433519598221821 ]  - [  1.706937952873610,  0.435755976634790, -2.979982120000000 ]- # 20 (O)  - [ -2.668065114873841, -0.306256070378828, -1.275401469161445 ]  - [ -0.301338432998413, -1.184905145126159, -0.433519598221821 ]  - [ -1.706937952873610, -0.435755976634790, -2.979982120000000 ]- # 21 (O)  - [ -1.818791275120151,  0.791666913415536,  1.013139719161445 ]  - [  0.796584549946707, -2.034178984879849, -0.887770271778179 ]  - [  1.230844722873610, -1.260373643365210, -2.979982120000000 ]- # 22 (O)  - [ -1.818791273830721, -0.791666913415536,  1.013139719161445 ]  - [ -0.796584549595893, -2.034178986169279,  0.887770273428334 ]  - [  1.230844720820772,  1.260373643365210, -2.979982120000000 ]- # 23 (O)  - [ -1.292599000802629,  0.492787300000000,  0.262261750000000 ]  - [  0.487869662064889, -2.560371259197371, -1.321289869572840 ]  - [  0.476093232762577, -1.696129620000000, -2.979982120000000 ]- # 24 (O)  - [ -2.668065115372658,  0.306256070378828, -1.275401469161445 ]  - [  0.301338430582712, -1.184905144627343,  0.433519596144506 ]  - [ -1.706937953583349,  0.435755976634790, -2.979982120000000 ]- # 25 (O)  - [ -1.292599000802629,  0.492787300000000, -0.262261750000000 ]  - [  0.487869662064889, -2.560371259197371,  1.321289869572840 ]  - [ -0.476093232762577,  1.696129620000000, -2.979982120000000 ]- # 26 (O)  - [ -2.668065115372658,  0.306256070378828,  1.275401469161445 ]  - [  0.301338430582712, -1.184905144627343, -0.433519596144506 ]  - [  1.706937953583349, -0.435755976634790, -2.979982120000000 ]- # 27 (O)  - [ -1.292599000000000, -0.492787300000000, -0.262261750000000 ]  - [ -0.487869660000000, -2.560371260000000, -1.321289870000000 ]  - [ -0.476093230000000, -1.696129620000000, -2.979982120000000 ]- # 28 (O)  - [ -1.818791273830721, -0.791666913415536, -1.013139719161445 ]  - [ -0.796584549595893, -2.034178986169279, -0.887770273428334 ]  - [ -1.230844720820772, -1.260373643365210, -2.979982120000000 ]dielectric_constant:  - [  3.257022600000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.257022600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.766346020000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0181140500000000, -0.0001424800000000, -0.0000015600000000 ]  - [   0.0010321500000000,  0.0000000300000000, -0.0000038600000000 ]  - [   0.0000597500000000, -0.0005604900000000,  0.0000016900000000 ]  - [   0.0000615800000000,  0.0005611700000000,  0.0000025200000000 ]  - [  -0.0010824000000000, -0.0000005500000000,  0.0000000600000000 ]  - [   0.0006699500000000, -0.0000000100000000,  0.0000157300000000 ]  - [   0.0000284700000000, -0.0003698800000000, -0.0000075200000000 ]  - [   0.0000295900000000,  0.0003698600000000, -0.0000084300000000 ]  - [  -0.0045942300000000,  0.0000284300000000,  0.0017805500000000 ]  - [   0.0012215000000000, -0.0000020700000000, -0.0000003300000000 ]  - [   0.0079249700000000, -0.0072098800000000, -0.0008855900000000 ]  - [   0.0079682100000000,  0.0072710200000000, -0.0008936400000000 ]  - [  -0.0021645500000000,  0.0000033100000000, -0.0001193500000000 ]  - [   0.0011538800000000, -0.0000010800000000,  0.0000006000000000 ]  - [   0.0008983200000000, -0.0017652700000000,  0.0000580800000000 ]  - [   0.0008982200000000,  0.0017718900000000,  0.0000600000000000 ]  - [   0.0028472600000000, -0.0008533700000000,  0.0050156800000000 ]  - [   0.0022532900000000,  0.0008723900000000, -0.0017635300000000 ]  - [  -0.0013460000000000, -0.0000690900000000,  0.0000016800000000 ]  - [   0.0004740800000000,  0.0008216700000000, -0.0000206900000000 ]  - [   0.0020348900000000, -0.0012843700000000,  0.0000676400000000 ]  - [  -0.0006012000000000,  0.0036786000000000, -0.0020112100000000 ]  - [  -0.0013946900000000,  0.0010662400000000,  0.0013466600000000 ]  - [   0.0024870300000000, -0.0004411300000000, -0.0008447800000000 ]  - [  -0.0005427800000000, -0.0036228500000000,  0.0004235600000000 ]  - [   0.0005934400000000,  0.0008183900000000, -0.0000684300000000 ]  - [  -0.0036100400000000, -0.0030135600000000, -0.0029893800000000 ]  - [   0.0017714000000000,  0.0005007100000000,  0.0008632800000000 ]  - [  -0.0017274100000000, -0.0036755500000000, -0.0020000000000000 ]  - [   0.0009456700000000,  0.0012912900000000,  0.0000659400000000 ]  - [  -0.0024730000000000, -0.0010541800000000,  0.0013438300000000 ]  - [   0.0014005700000000,  0.0004588100000000, -0.0008442700000000 ]  - [   0.0028238200000000,  0.0000604000000000, -0.0017797200000000 ]  - [   0.0033970000000000,  0.0017786000000000,  0.0049760700000000 ]  - [  -0.0007818700000000,  0.0009988900000000,  0.0000026100000000 ]  - [   0.0010385800000000,  0.0001176100000000, -0.0000148200000000 ]  - [   0.0011367700000000, -0.0017795300000000, -0.0000690200000000 ]  - [   0.0000099600000000,  0.0026602600000000,  0.0004279100000000 ]  - [  -0.0030808800000000,  0.0020521600000000, -0.0029910900000000 ]  - [   0.0023161400000000, -0.0014532500000000,  0.0008622800000000 ]  - [  -0.0013164500000000,  0.0009083900000000, -0.0004443300000000 ]  - [  -0.0006813000000000, -0.0016050100000000,  0.0017132600000000 ]  - [   0.0009257100000000, -0.0008061200000000, -0.0001054900000000 ]  - [  -0.0005682300000000,  0.0001883800000000,  0.0000967200000000 ]  - [  -0.0007435400000000,  0.0006603400000000, -0.0000346300000000 ]  - [  -0.0006182200000000, -0.0007371100000000,  0.0000970300000000 ]  - [   0.0022370000000000,  0.0000136000000000, -0.0002051000000000 ]  - [  -0.0018705100000000, -0.0001718000000000,  0.0000204800000000 ]  - [  -0.0000583700000000,  0.0024985900000000, -0.0015082200000000 ]  - [  -0.0006193300000000, -0.0007392400000000,  0.0001395300000000 ]  - [   0.0010165600000000,  0.0014713500000000,  0.0003462900000000 ]  - [  -0.0003447700000000, -0.0003413000000000, -0.0001168800000000 ]  - [   0.0000062800000000,  0.0008089400000000,  0.0000952800000000 ]  - [  -0.0001317200000000, -0.0005927100000000, -0.0000348300000000 ]  - [   0.0028365000000000,  0.0000648300000000, -0.0002107300000000 ]  - [  -0.0012505000000000,  0.0002335600000000,  0.0000206400000000 ]  - [  -0.0009469700000000,  0.0010190100000000,  0.0017177500000000 ]  - [  -0.0015774400000000, -0.0014899100000000, -0.0004412900000000 ]  - [   0.0006513300000000,  0.0002142500000000, -0.0001053100000000 ]  - [  -0.0008302400000000, -0.0007757400000000,  0.0000958000000000 ]  - [  -0.0009967600000000,  0.0012594600000000,  0.0001406000000000 ]  - [  -0.0004515000000000, -0.0019544200000000, -0.0015065500000000 ]  - [   0.0006388700000000, -0.0009365900000000,  0.0003472600000000 ]  - [  -0.0007276500000000,  0.0008708600000000, -0.0001174300000000 ]  - [   0.0004174900000000, -0.0016793500000000,  0.0006582100000000 ]  - [  -0.0014729000000000, -0.0006659700000000,  0.0009141100000000 ]  - [  -0.0000297500000000, -0.0002923100000000, -0.0000251800000000 ]  - [   0.0000345600000000, -0.0006367000000000, -0.0000849100000000 ]  - [   0.0006488900000000, -0.0004517900000000,  0.0008357600000000 ]  - [  -0.0010100200000000,  0.0008008400000000, -0.0004360100000000 ]  - [  -0.0008686600000000,  0.0008525100000000, -0.0001832600000000 ]  - [  -0.0000081200000000, -0.0002073600000000,  0.0000701400000000 ]  - [   0.0008438700000000,  0.0004617100000000,  0.0006850000000000 ]  - [  -0.0002848100000000, -0.0000957900000000,  0.0001183800000000 ]  - [   0.0012731600000000,  0.0007364600000000, -0.0006683500000000 ]  - [  -0.0000543200000000, -0.0001214800000000,  0.0003396500000000 ]  - [   0.0019907100000000,  0.0005324200000000,  0.0004943900000000 ]  - [  -0.0016281100000000, -0.0005176900000000, -0.0011595700000000 ]  - [   0.0015299000000000,  0.0008432500000000,  0.0004049400000000 ]  - [  -0.0000748400000000, -0.0001391200000000, -0.0003185200000000 ]  - [   0.0019800900000000, -0.0011210200000000, -0.0010585100000000 ]  - [  -0.0010244600000000,  0.0008037500000000,  0.0003887200000000 ]  - [  -0.0018061200000000,  0.0018449500000000,  0.0012912200000000 ]  - [   0.0002263100000000, -0.0015356400000000, -0.0012755900000000 ]  - [   0.0027271800000000,  0.0017429000000000, -0.0011006500000000 ]  - [  -0.0002907200000000, -0.0001498600000000,  0.0003622700000000 ]  - [   0.0009645100000000,  0.0021843800000000, -0.0013050200000000 ]  - [  -0.0010713100000000, -0.0011957500000000,  0.0012703300000000 ]  - [   0.0004230000000000,  0.0007651900000000,  0.0005497500000000 ]  - [  -0.0012832900000000, -0.0002979200000000,  0.0008958900000000 ]  - 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