# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35719603-2476-4df0-b3ed-69f76408a433/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 RbTa(GeO3)3 / P-6c2 (188) / materials id 540632](https://mdr.nims.go.jp/datasets/a61e8c44-6a92-4578-9ae3-2bddbbe6cc01)

## 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:  - [     7.079599840000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.539799920000000,     6.131113300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.215096850000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Ta # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ge # 5    coordinates: [  0.743364860000000,  0.622647480000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.879282610000000,  0.256635140000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.377352520000000,  0.120717390000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.377352520000000,  0.256635140000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 9    coordinates: [  0.879282610000000,  0.622647480000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.743364860000000,  0.120717390000000,  0.750000000000000 ]    mass: 72.640000  - symbol: O  # 11    coordinates: [  0.932361320000000,  0.529076190000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.596714860000000,  0.067638680000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.470923810000000,  0.403285140000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.470923810000000,  0.067638680000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.596714860000000,  0.529076190000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.932361320000000,  0.403285140000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.768473310000000,  0.772863060000000,  0.110078500000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.004389750000000,  0.231526690000000,  0.389921500000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.227136940000000,  0.995610250000000,  0.389921500000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.227136940000000,  0.995610250000000,  0.110078500000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.004389750000000,  0.231526690000000,  0.110078500000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.227136940000000,  0.231526690000000,  0.889921500000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.004389750000000,  0.772863060000000,  0.889921500000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.768473310000000,  0.995610250000000,  0.889921500000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.004389750000000,  0.772863060000000,  0.610078500000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.768473310000000,  0.995610250000000,  0.610078500000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.768473310000000,  0.772863060000000,  0.389921500000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.227136940000000,  0.231526690000000,  0.610078500000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.141250921323259,     0.081551257583186,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.163102515166373,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097894323928999 ] # c*unit_cell:  lattice:  - [     7.079599840000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.539799920000000,     6.131113300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.215096850000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.743364860000000,  0.622647480000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.879282610000000,  0.256635140000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.377352520000000,  0.120717390000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.377352520000000,  0.256635140000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.879282610000000,  0.622647480000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.743364860000000,  0.120717390000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.932361320000000,  0.529076190000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.596714860000000,  0.067638680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.470923810000000,  0.403285140000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.470923810000000,  0.067638680000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.596714860000000,  0.529076190000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.932361320000000,  0.403285140000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.768473310000000,  0.772863060000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.004389750000000,  0.231526690000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.227136940000000,  0.995610250000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.227136940000000,  0.995610250000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.004389750000000,  0.231526690000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.227136940000000,  0.231526690000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.004389750000000,  0.772863060000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.768473310000000,  0.995610250000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.004389750000000,  0.772863060000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.768473310000000,  0.995610250000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.768473310000000,  0.772863060000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.227136940000000,  0.231526690000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [    14.159199680000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.079599840000000,    12.262226600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.215096850000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Ta # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ge # 17    coordinates: [  0.371682430000000,  0.311323740000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.871682430000000,  0.311323740000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 19    coordinates: [  0.371682430000000,  0.811323740000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 20    coordinates: [  0.871682430000000,  0.811323740000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 21    coordinates: [  0.439641305000000,  0.128317570000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.939641305000000,  0.128317570000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 23    coordinates: [  0.439641305000000,  0.628317570000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 24    coordinates: [  0.939641305000000,  0.628317570000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 25    coordinates: [  0.188676260000000,  0.060358695000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.688676260000000,  0.060358695000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 27    coordinates: [  0.188676260000000,  0.560358695000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 28    coordinates: [  0.688676260000000,  0.560358695000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 29    coordinates: [  0.188676260000000,  0.128317570000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.688676260000000,  0.128317570000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 31    coordinates: [  0.188676260000000,  0.628317570000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 32    coordinates: [  0.688676260000000,  0.628317570000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 33    coordinates: [  0.439641305000000,  0.311323740000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.939641305000000,  0.311323740000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 35    coordinates: [  0.439641305000000,  0.811323740000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 36    coordinates: [  0.939641305000000,  0.811323740000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 37    coordinates: [  0.371682430000000,  0.060358695000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.871682430000000,  0.060358695000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 39    coordinates: [  0.371682430000000,  0.560358695000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 40    coordinates: [  0.871682430000000,  0.560358695000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.466180660000000,  0.264538095000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.966180660000000,  0.264538095000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.466180660000000,  0.764538095000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.966180660000000,  0.764538095000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.298357430000000,  0.033819340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.798357430000000,  0.033819340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.298357430000000,  0.533819340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.798357430000000,  0.533819340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.235461905000000,  0.201642570000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.735461905000000,  0.201642570000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.235461905000000,  0.701642570000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.735461905000000,  0.701642570000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.235461905000000,  0.033819340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.735461905000000,  0.033819340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.235461905000000,  0.533819340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.735461905000000,  0.533819340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.298357430000000,  0.264538095000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.798357430000000,  0.264538095000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.298357430000000,  0.764538095000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.798357430000000,  0.764538095000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.466180660000000,  0.201642570000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.966180660000000,  0.201642570000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.466180660000000,  0.701642570000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.966180660000000,  0.701642570000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.384236655000000,  0.386431530000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.884236655000000,  0.386431530000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.384236655000000,  0.886431530000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.884236655000000,  0.886431530000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.002194875000000,  0.115763345000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.502194875000000,  0.115763345000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.002194875000000,  0.615763345000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.502194875000000,  0.615763345000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.113568470000000,  0.497805125000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.613568470000000,  0.497805125000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.113568470000000,  0.997805125000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.613568470000000,  0.997805125000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.113568470000000,  0.497805125000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.613568470000000,  0.497805125000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.113568470000000,  0.997805125000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.613568470000000,  0.997805125000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 81    coordinates: [  0.002194875000000,  0.115763345000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.502194875000000,  0.115763345000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.002194875000000,  0.615763345000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.502194875000000,  0.615763345000000,  0.110078500000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.113568470000000,  0.115763345000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.613568470000000,  0.115763345000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.113568470000000,  0.615763345000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.613568470000000,  0.615763345000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.002194875000000,  0.386431530000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.502194875000000,  0.386431530000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.002194875000000,  0.886431530000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.502194875000000,  0.886431530000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.384236655000000,  0.497805125000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.884236655000000,  0.497805125000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.384236655000000,  0.997805125000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.884236655000000,  0.997805125000000,  0.889921500000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 97    coordinates: [  0.002194875000000,  0.386431530000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.502194875000000,  0.386431530000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.002194875000000,  0.886431530000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.502194875000000,  0.886431530000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.384236655000000,  0.497805125000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 102    coordinates: [  0.884236655000000,  0.497805125000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 103    coordinates: [  0.384236655000000,  0.997805125000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 104    coordinates: [  0.884236655000000,  0.997805125000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 105    coordinates: [  0.384236655000000,  0.386431530000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.884236655000000,  0.386431530000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.384236655000000,  0.886431530000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.884236655000000,  0.886431530000000,  0.389921500000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.113568470000000,  0.115763345000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.613568470000000,  0.115763345000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.113568470000000,  0.615763345000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.613568470000000,  0.615763345000000,  0.610078500000000 ]    mass: 15.999400    reduced_to: 109born_effective_charge:- # 1 (Rb)  - [  1.419373570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.419373570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.059545160000000 ]- # 2 (Rb)  - [  1.419373570000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.419373570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.059545160000000 ]- # 3 (Ta)  - [  5.745980050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.745980050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.975792760000000 ]- # 4 (Ta)  - [  5.745980050000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.745980050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.975792760000000 ]- # 5 (Ge)  - [  2.812449930000000,  0.286471270000000,  0.000000000000000 ]  - [ -0.415737480000000,  4.367074040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.731431640000000 ]- # 6 (Ge)  - [  4.034391922856145, -0.289751058716492,  0.000000000000000 ]  - [ -0.991959810608987,  3.145132047143856,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.731431640000000 ]- # 7 (Ge)  - [  3.922444102143856,  1.056592911668374,  0.000000000000000 ]  - [  0.354384164197695,  3.257079867856144,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.731431640000000 ]- # 8 (Ge)  - [  4.034391922856144,  0.289751058716492,  0.000000000000000 ]  - [  0.991959810608986,  3.145132047143856,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.731431640000000 ]- # 9 (Ge)  - [  2.812449930000000, -0.286471270000000,  0.000000000000000 ]  - [  0.415737480000000,  4.367074040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.731431640000000 ]- # 10 (Ge)  - [  3.922444102143856, -1.056592911668374,  0.000000000000000 ]  - [ -0.354384164197695,  3.257079867856144,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.731431640000000 ]- # 11 (O)  - [ -1.963189960000000,  0.775609850000000,  0.000000000000000 ]  - [  1.100685520000000, -2.369040840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.077048340000000 ]- # 12 (O)  - [ -3.080037847480408, -0.455873088963209,  0.000000000000000 ]  - [ -0.130797423007784, -1.252192952519592,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.077048340000000 ]- # 13 (O)  - [ -1.455118392519592, -0.807350260614298,  0.000000000000000 ]  - [ -0.482274595813234, -2.877112407480408,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.077048340000000 ]- # 14 (O)  - [ -3.080037847480408,  0.455873088963209,  0.000000000000000 ]  - [  0.130797423007784, -1.252192952519592,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.077048340000000 ]- # 15 (O)  - [ -1.963189960000000, -0.775609850000000,  0.000000000000000 ]  - [ -1.100685520000000, -2.369040840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.077048340000000 ]- # 16 (O)  - [ -1.455118392519591,  0.807350260614297,  0.000000000000000 ]  - [  0.482274595813234, -2.877112407480408,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.077048340000000 ]- # 17 (O)  - [ -1.302060550000000, -0.444226350000000,  0.233429560000000 ]  - [ -0.466229620000000, -2.510037250000000,  1.259217330000000 ]  - [  0.438110620000000,  1.565277750000000, -2.833081300000000 ]- # 18 (O)  - [ -1.813804075492044,  0.761684880182452, -0.973799414874818 ]  - [  0.739681614143042, -1.998293724507956,  0.831764594286196 ]  - [ -1.136514987704606,  1.162053800964692, -2.833081300000000 ]- # 19 (O)  - [ -2.602282074507956, -0.284453627479318,  1.207228974874818 ]  - [ -0.306456896954575, -1.209815725492045,  0.427452735713804 ]  - [  1.574625607704606,  0.403223949035308, -2.833081300000000 ]- # 20 (O)  - [ -2.602282074507956, -0.284453627479318, -1.207228974874818 ]  - [ -0.306456896954575, -1.209815725492045, -0.427452735713804 ]  - [ -1.574625607704606, -0.403223949035308, -2.833081300000000 ]- # 21 (O)  - [ -1.813804075492044,  0.761684880182452,  0.973799414874818 ]  - [  0.739681614143042, -1.998293724507956, -0.831764594286196 ]  - [  1.136514987704606, -1.162053800964692, -2.833081300000000 ]- # 22 (O)  - [ -1.813804075492044, -0.761684880182452,  0.973799414874818 ]  - [ -0.739681614143042, -1.998293724507956,  0.831764594286195 ]  - [  1.136514987704606,  1.162053800964692, -2.833081300000000 ]- # 23 (O)  - [ -1.302060550000000,  0.444226350000000,  0.233429560000000 ]  - [  0.466229620000000, -2.510037250000000, -1.259217330000000 ]  - [  0.438110620000000, -1.565277750000000, -2.833081300000000 ]- # 24 (O)  - [ -2.602282074507955,  0.284453627479318, -1.207228974874818 ]  - [  0.306456896954575, -1.209815725492045,  0.427452735713805 ]  - [ -1.574625607704606,  0.403223949035308, -2.833081300000000 ]- # 25 (O)  - [ -1.302060550000000,  0.444226350000000, -0.233429560000000 ]  - [  0.466229620000000, -2.510037250000000,  1.259217330000000 ]  - [ -0.438110620000000,  1.565277750000000, -2.833081300000000 ]- # 26 (O)  - [ -2.602282074507955,  0.284453627479318,  1.207228974874818 ]  - [  0.306456896954575, -1.209815725492045, -0.427452735713805 ]  - [  1.574625607704606, -0.403223949035308, -2.833081300000000 ]- # 27 (O)  - [ -1.302060550000000, -0.444226350000000, -0.233429560000000 ]  - [ -0.466229620000000, -2.510037250000000, -1.259217330000000 ]  - [ -0.438110620000000, -1.565277750000000, -2.833081300000000 ]- # 28 (O)  - [ -1.813804075492044, -0.761684880182452, -0.973799414874818 ]  - [ -0.739681614143042, -1.998293724507956, -0.831764594286195 ]  - [ -1.136514987704606, -1.162053800964692, -2.833081300000000 ]dielectric_constant:  - [  3.135491280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.135491280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.475404420000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0186926500000000, -0.0001469900000000, -0.0000011800000000 ]  - [   0.0010521500000000, -0.0000002300000000, -0.0000061000000000 ]  - [   0.0000672100000000, -0.0005676600000000,  0.0000030900000000 ]  - [   0.0000687500000000,  0.0005691900000000,  0.0000029900000000 ]  - [  -0.0011450800000000, -0.0000006700000000, -0.0000001700000000 ]  - [   0.0006951600000000, -0.0000001600000000,  0.0000185800000000 ]  - [   0.0000334200000000, -0.0003816000000000, -0.0000093200000000 ]  - [   0.0000341900000000,  0.0003825100000000, -0.0000092800000000 ]  - [  -0.0047421200000000,  0.0000276400000000,  0.0017777300000000 ]  - [   0.0013193200000000, -0.0000041000000000, -0.0000001600000000 ]  - [   0.0079877700000000, -0.0073316600000000, -0.0008856300000000 ]  - [   0.0080343600000000,  0.0073951000000000, -0.0008923900000000 ]  - [  -0.0023185100000000,  0.0000026100000000, -0.0001351300000000 ]  - [   0.0012462200000000, -0.0000033100000000,  0.0000002500000000 ]  - [   0.0009687100000000, -0.0018945800000000,  0.0000672000000000 ]  - [   0.0009694900000000,  0.0019022100000000,  0.0000681200000000 ]  - [   0.0040733300000000, -0.0014988700000000,  0.0053154900000000 ]  - [   0.0034247500000000,  0.0003475100000000, -0.0017567600000000 ]  - [  -0.0002575300000000, -0.0005674500000000,  0.0000026700000000 ]  - [   0.0014780800000000,  0.0003446600000000, -0.0000283200000000 ]  - [   0.0011408000000000, -0.0020204400000000,  0.0000689200000000 ]  - [  -0.0014937200000000,  0.0030428000000000, -0.0021398100000000 ]  - [  -0.0023239400000000,  0.0004331800000000,  0.0013262600000000 ]  - [   0.0014696600000000, -0.0011479300000000, -0.0007804000000000 ]  - [  -0.0006865800000000, -0.0025282200000000,  0.0004393300000000 ]  - [   0.0005292100000000,  0.0019763800000000, -0.0000705300000000 ]  - [  -0.0038146800000000, -0.0019908400000000, -0.0031612600000000 ]  - [   0.0015974700000000,  0.0016474900000000,  0.0008066800000000 ]  - [  -0.0007219500000000, -0.0044146800000000, -0.0021261500000000 ]  - [   0.0019452200000000,  0.0006550100000000,  0.0000678200000000 ]  - [  -0.0015000800000000, -0.0017894800000000,  0.0013218400000000 ]  - [   0.0022800000000000, -0.0002040000000000, -0.0007812400000000 ]  - [   0.0018617800000000, -0.0003711200000000, -0.0017737000000000 ]  - [   0.0024858400000000,  0.0014667300000000,  0.0052748300000000 ]  - [  -0.0018311900000000,  0.0005448100000000,  0.0000025100000000 ]  - [  -0.0000915500000000, -0.0003559700000000, -0.0000227700000000 ]  - [   0.0013212100000000, -0.0006124200000000, -0.0000716700000000 ]  - [   0.0001167900000000,  0.0038908300000000,  0.0004432000000000 ]  - [  -0.0030408000000000,  0.0033632600000000, -0.0031629200000000 ]  - [   0.0023886600000000, -0.0002706600000000,  0.0008059500000000 ]  - [  -0.0013101400000000,  0.0015528900000000, -0.0004636600000000 ]  - [  -0.0006542700000000, -0.0009947800000000,  0.0017427400000000 ]  - [   0.0009862700000000, -0.0002067700000000, -0.0001015000000000 ]  - [  -0.0004433900000000,  0.0007764400000000,  0.0000902300000000 ]  - [  -0.0002905800000000,  0.0003121900000000, -0.0000367300000000 ]  - [  -0.0001651400000000, -0.0011199000000000,  0.0001065400000000 ]  - [   0.0027606900000000, -0.0003621500000000, -0.0001948300000000 ]  - [  -0.0013443500000000, -0.0005166400000000,  0.0000195200000000 ]  - [  -0.0005841800000000,  0.0023573800000000, -0.0015487000000000 ]  - [  -0.0012051000000000, -0.0009532300000000,  0.0001374500000000 ]  - [   0.0004600300000000,  0.0012568200000000,  0.0003556500000000 ]  - [  -0.0008796800000000, -0.0005719900000000, -0.0001092300000000 ]  - [  -0.0005107400000000,  0.0004643000000000,  0.0001051100000000 ]  - [  -0.0006264000000000, -0.0009747200000000, -0.0000368300000000 ]  - [   0.0024091500000000, -0.0002888400000000, -0.0001997100000000 ]  - [  -0.0016876000000000, -0.0001464400000000,  0.0000195000000000 ]  - [  -0.0010776400000000,  0.0016015600000000,  0.0017472300000000 ]  - [  -0.0017248900000000, -0.0009330300000000, -0.0004604000000000 ]  - [   0.0005584900000000,  0.0008061000000000, -0.0001010500000000 ]  - [  -0.0008752100000000, -0.0001785900000000,  0.0000897900000000 ]  - [  -0.0004663000000000,  0.0010146500000000,  0.0001388000000000 ]  - [   0.0001312200000000, -0.0022912300000000, -0.0015466600000000 ]  - [   0.0011963500000000, -0.0012016500000000,  0.0003569100000000 ]  - [  -0.0001438700000000,  0.0006207000000000, -0.0001096900000000 ]  - [   0.0003809900000000, -0.0014119700000000,  0.0000914500000000 ]  - [  -0.0016113500000000, -0.0005083100000000,  0.0005596900000000 ]  - [  -0.0001490900000000, -0.0001952400000000, -0.0003683800000000 ]  - [  -0.0000230000000000, -0.0005540200000000, -0.0004358800000000 ]  - [   0.0008148100000000, -0.0004210100000000,  0.0011943700000000 ]  - [  -0.0009242900000000,  0.0008565300000000, -0.0001152400000000 ]  - [  -0.0007527500000000,  0.0009183300000000,  0.0001348800000000 ]  - [   0.0001088600000000, -0.0002014200000000,  0.0004137700000000 ]  - [   0.0008163100000000,  0.0003632000000000,  0.0010445900000000 ]  - [  -0.0003219500000000, -0.0002443500000000,  0.0004577700000000 ]  - [   0.0012901900000000,  0.0006309600000000, -0.0003526200000000 ]  - [  -0.0001196100000000, -0.0002541000000000,  0.0006875200000000 ]  - [   0.0021117100000000,  0.0004771900000000,  0.0003285300000000 ]  - [  -0.0016541000000000, -0.0006735500000000, -0.0014345200000000 ]  - [   0.0015404900000000,  0.0007361700000000,  0.0000664600000000 ]  - [  -0.0001406100000000, -0.0002705100000000, -0.0006643900000000 ]  - [   0.0020966500000000, -0.0010241700000000, -0.0013014200000000 ]  - [  -0.0009377000000000,  0.0008578900000000,  0.0000650800000000 ]  - [  -0.0016807800000000,  0.0018998800000000,  0.0009173800000000 ]  - [   0.0002989700000000, -0.0015209700000000, -0.0015741900000000 ]  - [   0.0026025600000000,  0.0017301400000000, -0.0006918600000000 ]  - [  -0.0004495600000000, -0.0001207900000000,  0.0007043900000000 ]  - [   0.0007889700000000,  0.0022435900000000, -0.0009380800000000 ]  - [  -0.0011892600000000, -0.0011712300000000,  0.0015523900000000 ]  - [   0.0005772200000000,  0.0006706500000000,  0.0006470400000000 ]  - [  -0.0012266900000000, -0.0002829700000000,  0.0012078600000000 ]  - 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