# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c07e295-7854-4cb3-9408-3866affe37e2/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 RbBaPO4 / Pnma (62) / materials id 17832](https://mdr.nims.go.jp/datasets/a2181638-777b-4236-a4a0-3a99a813e41d)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.818468780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.728399610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.072256910000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.294980460000000,  0.972998340000000,  0.657507910000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.705019540000000,  0.472998340000000,  0.342492090000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.794980460000000,  0.527001660000000,  0.842492090000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.205019540000000,  0.027001660000000,  0.157507910000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.705019540000000,  0.027001660000000,  0.342492090000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.294980460000000,  0.527001660000000,  0.657507910000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.205019540000000,  0.472998340000000,  0.157507910000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.794980460000000,  0.972998340000000,  0.842492090000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.967803380000000,  0.250000000000000,  0.417291220000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.032196620000000,  0.750000000000000,  0.582708780000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.467803380000000,  0.250000000000000,  0.082708780000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.532196620000000,  0.750000000000000,  0.917291220000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.800365270000000,  0.750000000000000,  0.060963620000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.199634730000000,  0.250000000000000,  0.939036380000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.300365270000000,  0.750000000000000,  0.439036380000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.699634730000000,  0.250000000000000,  0.560963620000000 ]    mass: 15.999400  - symbol: P  # 17    coordinates: [  0.768699660000000,  0.250000000000000,  0.415491990000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.231300340000000,  0.750000000000000,  0.584508010000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.268699660000000,  0.250000000000000,  0.084508010000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.731300340000000,  0.750000000000000,  0.915491990000000 ]    mass: 30.973762  - symbol: Rb # 21    coordinates: [  0.155626740000000,  0.750000000000000,  0.913291250000000 ]    mass: 85.467800  - symbol: Rb # 22    coordinates: [  0.344373260000000,  0.250000000000000,  0.413291250000000 ]    mass: 85.467800  - symbol: Rb # 23    coordinates: [  0.844373260000000,  0.250000000000000,  0.086708750000000 ]    mass: 85.467800  - symbol: Rb # 24    coordinates: [  0.655626740000000,  0.750000000000000,  0.586708750000000 ]    mass: 85.467800  - symbol: Ba # 25    coordinates: [  0.504550450000000,  0.250000000000000,  0.807244460000000 ]    mass: 137.327000  - symbol: Ba # 26    coordinates: [  0.004550450000000,  0.250000000000000,  0.692755540000000 ]    mass: 137.327000  - symbol: Ba # 27    coordinates: [  0.995449550000000,  0.750000000000000,  0.307244460000000 ]    mass: 137.327000  - symbol: Ba # 28    coordinates: [  0.495449550000000,  0.750000000000000,  0.192755540000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.127902282165281,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.174568826911850,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.099282614505908 ] # c*unit_cell:  lattice:  - [     7.818468780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.728399610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.072256910000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.294980460000000,  0.972998340000000,  0.657507910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.705019540000000,  0.472998340000000,  0.342492090000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.794980460000000,  0.527001660000000,  0.842492090000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.205019540000000,  0.027001660000000,  0.157507910000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.705019540000000,  0.027001660000000,  0.342492090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.294980460000000,  0.527001660000000,  0.657507910000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.205019540000000,  0.472998340000000,  0.157507910000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.794980460000000,  0.972998340000000,  0.842492090000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.967803380000000,  0.250000000000000,  0.417291220000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.032196620000000,  0.750000000000000,  0.582708780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.467803380000000,  0.250000000000000,  0.082708780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.532196620000000,  0.750000000000000,  0.917291220000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.800365270000000,  0.750000000000000,  0.060963620000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.199634730000000,  0.250000000000000,  0.939036380000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.300365270000000,  0.750000000000000,  0.439036380000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.699634730000000,  0.250000000000000,  0.560963620000000 ]    mass: 15.999400    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.768699660000000,  0.250000000000000,  0.415491990000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.231300340000000,  0.750000000000000,  0.584508010000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.268699660000000,  0.250000000000000,  0.084508010000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.731300340000000,  0.750000000000000,  0.915491990000000 ]    mass: 30.973762    reduced_to: 20  - symbol: Rb # 21    coordinates: [  0.155626740000000,  0.750000000000000,  0.913291250000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.344373260000000,  0.250000000000000,  0.413291250000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Rb # 23    coordinates: [  0.844373260000000,  0.250000000000000,  0.086708750000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 24    coordinates: [  0.655626740000000,  0.750000000000000,  0.586708750000000 ]    mass: 85.467800    reduced_to: 24  - symbol: Ba # 25    coordinates: [  0.504550450000000,  0.250000000000000,  0.807244460000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 26    coordinates: [  0.004550450000000,  0.250000000000000,  0.692755540000000 ]    mass: 137.327000    reduced_to: 26  - symbol: Ba # 27    coordinates: [  0.995449550000000,  0.750000000000000,  0.307244460000000 ]    mass: 137.327000    reduced_to: 27  - symbol: Ba # 28    coordinates: [  0.495449550000000,  0.750000000000000,  0.192755540000000 ]    mass: 137.327000    reduced_to: 28supercell:  lattice:  - [    15.636937560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.456799220000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.072256910000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.147490230000000,  0.486499170000000,  0.657507910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.647490230000000,  0.486499170000000,  0.657507910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.147490230000000,  0.986499170000000,  0.657507910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.647490230000000,  0.986499170000000,  0.657507910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.352509770000000,  0.236499170000000,  0.342492090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.852509770000000,  0.236499170000000,  0.342492090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.352509770000000,  0.736499170000000,  0.342492090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.852509770000000,  0.736499170000000,  0.342492090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.397490230000000,  0.263500830000000,  0.842492090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.897490230000000,  0.263500830000000,  0.842492090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.397490230000000,  0.763500830000000,  0.842492090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.897490230000000,  0.763500830000000,  0.842492090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.102509770000000,  0.013500830000000,  0.157507910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.602509770000000,  0.013500830000000,  0.157507910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.102509770000000,  0.513500830000000,  0.157507910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.602509770000000,  0.513500830000000,  0.157507910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.352509770000000,  0.013500830000000,  0.342492090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.852509770000000,  0.013500830000000,  0.342492090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.352509770000000,  0.513500830000000,  0.342492090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.852509770000000,  0.513500830000000,  0.342492090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.147490230000000,  0.263500830000000,  0.657507910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.647490230000000,  0.263500830000000,  0.657507910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.147490230000000,  0.763500830000000,  0.657507910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.647490230000000,  0.763500830000000,  0.657507910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.102509770000000,  0.236499170000000,  0.157507910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.602509770000000,  0.236499170000000,  0.157507910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.102509770000000,  0.736499170000000,  0.157507910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.602509770000000,  0.736499170000000,  0.157507910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.397490230000000,  0.486499170000000,  0.842492090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.897490230000000,  0.486499170000000,  0.842492090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.397490230000000,  0.986499170000000,  0.842492090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.897490230000000,  0.986499170000000,  0.842492090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.483901690000000,  0.125000000000000,  0.417291220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.983901690000000,  0.125000000000000,  0.417291220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.483901690000000,  0.625000000000000,  0.417291220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.983901690000000,  0.625000000000000,  0.417291220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.016098310000000,  0.375000000000000,  0.582708780000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.516098310000000,  0.375000000000000,  0.582708780000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.016098310000000,  0.875000000000000,  0.582708780000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.516098310000000,  0.875000000000000,  0.582708780000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.233901690000000,  0.125000000000000,  0.082708780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.733901690000000,  0.125000000000000,  0.082708780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.233901690000000,  0.625000000000000,  0.082708780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.733901690000000,  0.625000000000000,  0.082708780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.266098310000000,  0.375000000000000,  0.917291220000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.766098310000000,  0.375000000000000,  0.917291220000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.266098310000000,  0.875000000000000,  0.917291220000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.766098310000000,  0.875000000000000,  0.917291220000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.400182635000000,  0.375000000000000,  0.060963620000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.900182635000000,  0.375000000000000,  0.060963620000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.400182635000000,  0.875000000000000,  0.060963620000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.900182635000000,  0.875000000000000,  0.060963620000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.099817365000000,  0.125000000000000,  0.939036380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.599817365000000,  0.125000000000000,  0.939036380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.099817365000000,  0.625000000000000,  0.939036380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.599817365000000,  0.625000000000000,  0.939036380000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.150182635000000,  0.375000000000000,  0.439036380000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.650182635000000,  0.375000000000000,  0.439036380000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.150182635000000,  0.875000000000000,  0.439036380000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.650182635000000,  0.875000000000000,  0.439036380000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.349817365000000,  0.125000000000000,  0.560963620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.849817365000000,  0.125000000000000,  0.560963620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.349817365000000,  0.625000000000000,  0.560963620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.849817365000000,  0.625000000000000,  0.560963620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: P  # 65    coordinates: [  0.384349830000000,  0.125000000000000,  0.415491990000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.884349830000000,  0.125000000000000,  0.415491990000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 67    coordinates: [  0.384349830000000,  0.625000000000000,  0.415491990000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 68    coordinates: [  0.884349830000000,  0.625000000000000,  0.415491990000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 69    coordinates: [  0.115650170000000,  0.375000000000000,  0.584508010000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 70    coordinates: [  0.615650170000000,  0.375000000000000,  0.584508010000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 71    coordinates: [  0.115650170000000,  0.875000000000000,  0.584508010000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 72    coordinates: [  0.615650170000000,  0.875000000000000,  0.584508010000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 73    coordinates: [  0.134349830000000,  0.125000000000000,  0.084508010000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.634349830000000,  0.125000000000000,  0.084508010000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 75    coordinates: [  0.134349830000000,  0.625000000000000,  0.084508010000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 76    coordinates: [  0.634349830000000,  0.625000000000000,  0.084508010000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 77    coordinates: [  0.365650170000000,  0.375000000000000,  0.915491990000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 78    coordinates: [  0.865650170000000,  0.375000000000000,  0.915491990000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 79    coordinates: [  0.365650170000000,  0.875000000000000,  0.915491990000000 ]    mass: 30.973762    reduced_to: 77  - symbol: P  # 80    coordinates: [  0.865650170000000,  0.875000000000000,  0.915491990000000 ]    mass: 30.973762    reduced_to: 77  - symbol: Rb # 81    coordinates: [  0.077813370000000,  0.375000000000000,  0.913291250000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 82    coordinates: [  0.577813370000000,  0.375000000000000,  0.913291250000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 83    coordinates: [  0.077813370000000,  0.875000000000000,  0.913291250000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 84    coordinates: [  0.577813370000000,  0.875000000000000,  0.913291250000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 85    coordinates: [  0.172186630000000,  0.125000000000000,  0.413291250000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 86    coordinates: [  0.672186630000000,  0.125000000000000,  0.413291250000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 87    coordinates: [  0.172186630000000,  0.625000000000000,  0.413291250000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 88    coordinates: [  0.672186630000000,  0.625000000000000,  0.413291250000000 ]    mass: 85.467800    reduced_to: 85  - symbol: Rb # 89    coordinates: [  0.422186630000000,  0.125000000000000,  0.086708750000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Rb # 90    coordinates: [  0.922186630000000,  0.125000000000000,  0.086708750000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Rb # 91    coordinates: [  0.422186630000000,  0.625000000000000,  0.086708750000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Rb # 92    coordinates: [  0.922186630000000,  0.625000000000000,  0.086708750000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Rb # 93    coordinates: [  0.327813370000000,  0.375000000000000,  0.586708750000000 ]    mass: 85.467800    reduced_to: 93  - symbol: Rb # 94    coordinates: [  0.827813370000000,  0.375000000000000,  0.586708750000000 ]    mass: 85.467800    reduced_to: 93  - symbol: Rb # 95    coordinates: [  0.327813370000000,  0.875000000000000,  0.586708750000000 ]    mass: 85.467800    reduced_to: 93  - symbol: Rb # 96    coordinates: [  0.827813370000000,  0.875000000000000,  0.586708750000000 ]    mass: 85.467800    reduced_to: 93  - symbol: Ba # 97    coordinates: [  0.252275225000000,  0.125000000000000,  0.807244460000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 98    coordinates: [  0.752275225000000,  0.125000000000000,  0.807244460000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 99    coordinates: [  0.252275225000000,  0.625000000000000,  0.807244460000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 100    coordinates: [  0.752275225000000,  0.625000000000000,  0.807244460000000 ]    mass: 137.327000    reduced_to: 97  - symbol: Ba # 101    coordinates: [  0.002275225000000,  0.125000000000000,  0.692755540000000 ]    mass: 137.327000    reduced_to: 101  - symbol: Ba # 102    coordinates: [  0.502275225000000,  0.125000000000000,  0.692755540000000 ]    mass: 137.327000    reduced_to: 101  - symbol: Ba # 103    coordinates: [  0.002275225000000,  0.625000000000000,  0.692755540000000 ]    mass: 137.327000    reduced_to: 101  - symbol: Ba # 104    coordinates: [  0.502275225000000,  0.625000000000000,  0.692755540000000 ]    mass: 137.327000    reduced_to: 101  - symbol: Ba # 105    coordinates: [  0.497724775000000,  0.375000000000000,  0.307244460000000 ]    mass: 137.327000    reduced_to: 105  - symbol: Ba # 106    coordinates: [  0.997724775000000,  0.375000000000000,  0.307244460000000 ]    mass: 137.327000    reduced_to: 105  - symbol: Ba # 107    coordinates: [  0.497724775000000,  0.875000000000000,  0.307244460000000 ]    mass: 137.327000    reduced_to: 105  - symbol: Ba # 108    coordinates: [  0.997724775000000,  0.875000000000000,  0.307244460000000 ]    mass: 137.327000    reduced_to: 105  - symbol: Ba # 109    coordinates: [  0.247724775000000,  0.375000000000000,  0.192755540000000 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 110    coordinates: [  0.747724775000000,  0.375000000000000,  0.192755540000000 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 111    coordinates: [  0.247724775000000,  0.875000000000000,  0.192755540000000 ]    mass: 137.327000    reduced_to: 109  - symbol: Ba # 112    coordinates: [  0.747724775000000,  0.875000000000000,  0.192755540000000 ]    mass: 137.327000    reduced_to: 109born_effective_charge:- # 1 (O)  - [ -1.584324100000000, -0.260287550000000, -0.229007020000000 ]  - [ -0.302519950000000, -2.261299700000000, -0.581096010000000 ]  - [ -0.240979230000000, -0.573019720000000, -1.625753360000000 ]- # 2 (O)  - [ -1.584324100000000,  0.260287550000000, -0.229007020000000 ]  - [  0.302519950000000, -2.261299700000000,  0.581096010000000 ]  - [ -0.240979230000000,  0.573019720000000, -1.625753360000000 ]- # 3 (O)  - [ -1.584324100000000,  0.260287550000000,  0.229007020000000 ]  - [  0.302519950000000, -2.261299700000000, -0.581096010000000 ]  - [  0.240979230000000, -0.573019720000000, -1.625753360000000 ]- # 4 (O)  - [ -1.584324100000000, -0.260287550000000,  0.229007020000000 ]  - [ -0.302519950000000, -2.261299700000000,  0.581096010000000 ]  - [  0.240979230000000,  0.573019720000000, -1.625753360000000 ]- # 5 (O)  - [ -1.584324100000000, -0.260287550000000, -0.229007020000000 ]  - [ -0.302519950000000, -2.261299700000000, -0.581096010000000 ]  - [ -0.240979230000000, -0.573019720000000, -1.625753360000000 ]- # 6 (O)  - [ -1.584324100000000,  0.260287550000000, -0.229007020000000 ]  - [  0.302519950000000, -2.261299700000000,  0.581096010000000 ]  - [ -0.240979230000000,  0.573019720000000, -1.625753360000000 ]- # 7 (O)  - [ -1.584324100000000,  0.260287550000000,  0.229007020000000 ]  - [  0.302519950000000, -2.261299700000000, -0.581096010000000 ]  - [  0.240979230000000, -0.573019720000000, -1.625753360000000 ]- # 8 (O)  - [ -1.584324100000000, -0.260287550000000,  0.229007020000000 ]  - [ -0.302519950000000, -2.261299700000000,  0.581096010000000 ]  - [  0.240979230000000,  0.573019720000000, -1.625753360000000 ]- # 9 (O)  - [ -2.209057410000000,  0.000000000000000, -0.084405410000000 ]  - [  0.000000000000000, -1.473213900000000,  0.000000000000000 ]  - [ -0.129545540000000,  0.000000000000000, -1.519013110000000 ]- # 10 (O)  - [ -2.209057410000000,  0.000000000000000, -0.084405410000000 ]  - [  0.000000000000000, -1.473213900000000,  0.000000000000000 ]  - [ -0.129545540000000,  0.000000000000000, -1.519013110000000 ]- # 11 (O)  - [ -2.209057410000000,  0.000000000000000,  0.084405410000000 ]  - [  0.000000000000000, -1.473213900000000,  0.000000000000000 ]  - [  0.129545540000000,  0.000000000000000, -1.519013110000000 ]- # 12 (O)  - [ -2.209057410000000,  0.000000000000000,  0.084405410000000 ]  - [  0.000000000000000, -1.473213900000000,  0.000000000000000 ]  - [  0.129545540000000,  0.000000000000000, -1.519013110000000 ]- # 13 (O)  - [ -1.587121020000000,  0.000000000000000, -0.293938570000000 ]  - [  0.000000000000000, -1.334830090000000,  0.000000000000000 ]  - [ -0.286480740000000,  0.000000000000000, -2.468531910000000 ]- # 14 (O)  - [ -1.587121020000000,  0.000000000000000, -0.293938570000000 ]  - [  0.000000000000000, -1.334830090000000,  0.000000000000000 ]  - [ -0.286480740000000,  0.000000000000000, -2.468531910000000 ]- # 15 (O)  - [ -1.587121020000000,  0.000000000000000,  0.293938570000000 ]  - [  0.000000000000000, -1.334830090000000,  0.000000000000000 ]  - [  0.286480740000000,  0.000000000000000, -2.468531910000000 ]- # 16 (O)  - [ -1.587121020000000,  0.000000000000000,  0.293938570000000 ]  - [  0.000000000000000, -1.334830090000000,  0.000000000000000 ]  - [  0.286480740000000,  0.000000000000000, -2.468531910000000 ]- # 17 (P)  - [  2.891717420000000,  0.000000000000000,  0.022590050000000 ]  - [  0.000000000000000,  3.352788970000000,  0.000000000000000 ]  - [  0.087684690000000,  0.000000000000000,  3.230084770000000 ]- # 18 (P)  - [  2.891717420000000,  0.000000000000000,  0.022590050000000 ]  - [  0.000000000000000,  3.352788970000000,  0.000000000000000 ]  - [  0.087684690000000,  0.000000000000000,  3.230084770000000 ]- # 19 (P)  - [  2.891717420000000,  0.000000000000000, -0.022590050000000 ]  - [  0.000000000000000,  3.352788970000000,  0.000000000000000 ]  - [ -0.087684690000000,  0.000000000000000,  3.230084770000000 ]- # 20 (P)  - [  2.891717420000000,  0.000000000000000, -0.022590050000000 ]  - [  0.000000000000000,  3.352788970000000,  0.000000000000000 ]  - [ -0.087684690000000,  0.000000000000000,  3.230084770000000 ]- # 21 (Rb)  - [  1.285086060000000,  0.000000000000000,  0.016105990000000 ]  - [  0.000000000000000,  1.275082160000000,  0.000000000000000 ]  - [ -0.025497790000000,  0.000000000000000,  1.243453700000000 ]- # 22 (Rb)  - [  1.285086060000000,  0.000000000000000, -0.016105990000000 ]  - [  0.000000000000000,  1.275082160000000,  0.000000000000000 ]  - [  0.025497790000000,  0.000000000000000,  1.243453700000000 ]- # 23 (Rb)  - [  1.285086060000000,  0.000000000000000,  0.016105990000000 ]  - [  0.000000000000000,  1.275082160000000,  0.000000000000000 ]  - [ -0.025497790000000,  0.000000000000000,  1.243453700000000 ]- # 24 (Rb)  - [  1.285086060000000,  0.000000000000000, -0.016105990000000 ]  - [  0.000000000000000,  1.275082160000000,  0.000000000000000 ]  - [  0.025497790000000,  0.000000000000000,  1.243453700000000 ]- # 25 (Ba)  - [  2.788023160000000,  0.000000000000000,  0.012158050000000 ]  - [  0.000000000000000,  2.702772270000000,  0.000000000000000 ]  - [  0.050637260000000,  0.000000000000000,  2.765513290000000 ]- # 26 (Ba)  - [  2.788023160000000,  0.000000000000000, -0.012158050000000 ]  - [  0.000000000000000,  2.702772270000000,  0.000000000000000 ]  - [ -0.050637260000000,  0.000000000000000,  2.765513290000000 ]- # 27 (Ba)  - [  2.788023160000000,  0.000000000000000, -0.012158050000000 ]  - [  0.000000000000000,  2.702772270000000,  0.000000000000000 ]  - [ -0.050637260000000,  0.000000000000000,  2.765513290000000 ]- # 28 (Ba)  - [  2.788023160000000,  0.000000000000000,  0.012158050000000 ]  - [  0.000000000000000,  2.702772270000000,  0.000000000000000 ]  - [  0.050637260000000,  0.000000000000000,  2.765513290000000 ]dielectric_constant:  - [  2.982071730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.019921660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.003056050000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1045222100000000, -0.0856075100000000, -0.0517994700000000 ]  - [   0.0015940700000000,  0.0003343100000000,  0.0001321900000000 ]  - [  -0.0007834700000000,  0.0005981600000000, -0.0001500200000000 ]  - [   0.0010676600000000,  0.0003663800000000,  0.0001130200000000 ]  - [  -0.0002368900000000, -0.0004486400000000, -0.0004706700000000 ]  - [   0.0003003400000000,  0.0006060400000000,  0.0004502400000000 ]  - [  -0.0002338800000000,  0.0010972100000000, -0.0008838800000000 ]  - [   0.0002983000000000, -0.0007138900000000,  0.0006821800000000 ]  - [   0.0010743400000000, -0.0013076900000000,  0.0001509500000000 ]  - [   0.0010798300000000,  0.0002963700000000, -0.0008423700000000 ]  - [   0.0017307400000000,  0.0014903800000000,  0.0005199700000000 ]  - [   0.0017204200000000, -0.0020450400000000, -0.0016642800000000 ]  - [  -0.0010727700000000, -0.0000585800000000,  0.0001225100000000 ]  - [   0.0002979200000000, -0.0000775500000000, -0.0000854100000000 ]  - [  -0.0019406200000000, -0.0012223300000000,  0.0003305900000000 ]  - [   0.0004773000000000, -0.0000879800000000, -0.0000922900000000 ]  - [  -0.0003449900000000, -0.0004108300000000, -0.0001979800000000 ]  - [   0.0001665900000000,  0.0004340000000000,  0.0003974000000000 ]  - [   0.0001561800000000, -0.0001793900000000, -0.0011181700000000 ]  - [   0.0003627300000000, -0.0002184700000000,  0.0007435200000000 ]  - [  -0.0123098600000000, -0.0049775100000000, -0.0001060000000000 ]  - [   0.0014380300000000, -0.0004262800000000,  0.0001509200000000 ]  - [  -0.0028356800000000,  0.0013746600000000, -0.0007231400000000 ]  - [   0.0011954100000000, -0.0002697100000000,  0.0000896400000000 ]  - [  -0.0015249100000000,  0.0007580200000000,  0.0001183100000000 ]  - [   0.0003869400000000,  0.0000413700000000, -0.0000957000000000 ]  - [  -0.0015263400000000,  0.0005588200000000, -0.0000047000000000 ]  - [   0.0003870000000000,  0.0001210100000000, -0.0000821800000000 ]  - [   0.0018091500000000, -0.0005792500000000,  0.0009019800000000 ]  - [   0.0018069600000000,  0.0008459800000000, -0.0015106700000000 ]  - [   0.0005562900000000,  0.0008486600000000, -0.0001006100000000 ]  - [   0.0005610200000000,  0.0000255100000000, -0.0002194900000000 ]  - [   0.0003084500000000, -0.0001479500000000, -0.0001484000000000 ]  - [   0.0000194200000000,  0.0014051200000000,  0.0006727000000000 ]  - [   0.0012546300000000,  0.0001061000000000, -0.0007358400000000 ]  - [   0.0002047600000000, -0.0010515400000000,  0.0015627800000000 ]  - [   0.0236854500000000,  0.0295972800000000,  0.0186310600000000 ]  - [   0.0023058100000000, -0.0001044600000000,  0.0000809200000000 ]  - [  -0.0016898200000000, -0.0003349800000000,  0.0002696100000000 ]  - [   0.0012466000000000,  0.0001338300000000,  0.0000792300000000 ]  - [  -0.0014566800000000, -0.0000254800000000,  0.0002544300000000 ]  - [   0.0006122100000000,  0.0000462700000000,  0.0000345400000000 ]  - [  -0.0023954000000000, -0.0000705800000000,  0.0014708800000000 ]  - [   0.0007515500000000, -0.0000455900000000,  0.0000173400000000 ]  - [   0.0014824500000000, -0.0016790400000000,  0.0024131300000000 ]  - [   0.0015717700000000,  0.0002009900000000, -0.0004010500000000 ]  - [   0.0002236100000000,  0.0012553700000000,  0.0004448900000000 ]  - [   0.0011983000000000, -0.0002938200000000, -0.0003459100000000 ]  - [   0.0012851600000000, -0.0002433600000000,  0.0012059600000000 ]  - [   0.0008004100000000,  0.0001432900000000, -0.0003827400000000 ]  - [   0.0006633300000000,  0.0002882100000000,  0.0006087400000000 ]  - [   0.0004558500000000, -0.0002498100000000, -0.0005057300000000 ]  - [  -0.0013713600000000,  0.0002416900000000, -0.0002790200000000 ]  - [   0.0002280500000000, -0.0000268300000000,  0.0001023400000000 ]  - [  -0.0032553400000000, -0.0002431300000000, -0.0004136300000000 ]  - [   0.0004458700000000,  0.0000253200000000,  0.0001660400000000 ]  - [  -0.0125861300000000, -0.0029808600000000, -0.0048562600000000 ]  - [   0.0016103000000000, -0.0000107700000000, -0.0002540100000000 ]  - [  -0.0005441700000000,  0.0004994200000000,  0.0001550200000000 ]  - [   0.0011509700000000,  0.0000096600000000, -0.0001744000000000 ]  - [  -0.0003387700000000, -0.0007519600000000, -0.0002645600000000 ]  - [   0.0000896500000000,  0.0005834500000000,  0.0000733600000000 ]  - [   0.0023547800000000,  0.0015204200000000, -0.0023068900000000 ]  - [   0.0009411300000000, -0.0003204100000000,  0.0011945000000000 ]  - [  -0.0000319600000000,  0.0007750200000000,  0.0005664900000000 ]  - [  -0.0005965000000000, -0.0012035200000000, -0.0005254700000000 ]  - [  -0.0012544400000000, -0.0008281000000000,  0.0034416100000000 ]  - [  -0.0007403200000000,  0.0009539800000000, -0.0015908400000000 ]  - [   0.0876809200000000,  0.0631334400000000,  0.0363590700000000 ]  - [  -0.0030166400000000,  0.0000794100000000, -0.0001176800000000 ]  - [   0.0020785100000000, -0.0010969900000000,  0.0002314900000000 ]  - [  -0.0019821700000000, -0.0000703100000000, -0.0001000900000000 ]  - [   0.0022934200000000, -0.0005032800000000, -0.0001999100000000 ]  - [  -0.0005600800000000,  0.0000271700000000, -0.0001216000000000 ]  - [   0.0036669400000000,  0.0004884800000000, -0.0003834100000000 ]  - [  -0.0007752500000000, -0.0000289800000000, -0.0001646000000000 ]  - [  -0.0030181500000000,  0.0015095300000000, -0.0013264700000000 ]  - [  -0.0021834300000000, -0.0008720400000000,  0.0016171600000000 ]  - [  -0.0008964300000000, -0.0016623500000000, -0.0008198500000000 ]  - [  -0.0014064300000000,  0.0012728000000000,  0.0010428400000000 ]  - [   0.0023570400000000,  0.0004272000000000,  0.0000985900000000 ]  - [  -0.0008436700000000,  0.0000679600000000, -0.0002692200000000 ]  - [   0.0007786200000000, -0.0000731400000000, -0.0000474100000000 ]  - [  -0.0006537800000000, -0.0000697900000000, -0.0002556600000000 ]  - [   0.0009613100000000, -0.0000929600000000, -0.0002730800000000 ]  - [  -0.0005197900000000, -0.0000432200000000, -0.0002330100000000 ]  - [   0.0025289100000000, -0.0000446400000000,  0.0000751900000000 ]  - [  -0.0007089300000000,  0.0000425700000000, -0.0002599300000000 ]  - [  -0.0001229400000000,  0.0001404300000000,  0.0001217800000000 ]  - [   0.0001400100000000, -0.0002175500000000,  0.0001802500000000 ]  - 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