# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8314616e-f981-4133-8c3f-f7f353e1cf8d/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 Ba2Sc2O5 / Pbam (55) / materials id 755950](https://mdr.nims.go.jp/datasets/2ccf91da-858c-4f8b-ae7c-3665bab11a64)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     5.947407280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.771836530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.981773050000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.233455150000000,  0.872932570000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.266544850000000,  0.372932570000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.733455150000000,  0.627067430000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.766544850000000,  0.127067430000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Sc # 5    coordinates: [  0.262640000000000,  0.632005030000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 6    coordinates: [  0.237360000000000,  0.132005030000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 7    coordinates: [  0.762640000000000,  0.867994970000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 8    coordinates: [  0.737360000000000,  0.367994970000000,  0.000000000000000 ]    mass: 44.955912  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.019955310000000,  0.257462610000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.191232190000000,  0.598465680000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.308767810000000,  0.098465680000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.480044690000000,  0.757462610000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.519955310000000,  0.242537390000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.691232190000000,  0.901534320000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.808767810000000,  0.401534320000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.980044690000000,  0.742537390000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.168140494323099,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.084948512277718,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.251144399101300 ] # c*unit_cell:  lattice:  - [     5.947407280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.771836530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.981773050000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.233455150000000,  0.872932570000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.266544850000000,  0.372932570000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.733455150000000,  0.627067430000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.766544850000000,  0.127067430000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.262640000000000,  0.632005030000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 6    coordinates: [  0.237360000000000,  0.132005030000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 6  - symbol: Sc # 7    coordinates: [  0.762640000000000,  0.867994970000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 8    coordinates: [  0.737360000000000,  0.367994970000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.019955310000000,  0.257462610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.191232190000000,  0.598465680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.308767810000000,  0.098465680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.480044690000000,  0.757462610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.519955310000000,  0.242537390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.691232190000000,  0.901534320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.808767810000000,  0.401534320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.980044690000000,  0.742537390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    11.894814560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.771836530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.945319150000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.116727575000000,  0.872932570000000,  0.166666666666667 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.616727575000000,  0.872932570000000,  0.166666666666667 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.116727575000000,  0.872932570000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.616727575000000,  0.872932570000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.116727575000000,  0.872932570000000,  0.833333333333333 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.616727575000000,  0.872932570000000,  0.833333333333333 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.133272425000000,  0.372932570000000,  0.166666666666667 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.633272425000000,  0.372932570000000,  0.166666666666667 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.133272425000000,  0.372932570000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 10    coordinates: [  0.633272425000000,  0.372932570000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 11    coordinates: [  0.133272425000000,  0.372932570000000,  0.833333333333333 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 12    coordinates: [  0.633272425000000,  0.372932570000000,  0.833333333333333 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 13    coordinates: [  0.366727575000000,  0.627067430000000,  0.166666666666667 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.866727575000000,  0.627067430000000,  0.166666666666667 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.366727575000000,  0.627067430000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 16    coordinates: [  0.866727575000000,  0.627067430000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 17    coordinates: [  0.366727575000000,  0.627067430000000,  0.833333333333333 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 18    coordinates: [  0.866727575000000,  0.627067430000000,  0.833333333333333 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 19    coordinates: [  0.383272425000000,  0.127067430000000,  0.166666666666667 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 20    coordinates: [  0.883272425000000,  0.127067430000000,  0.166666666666667 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 21    coordinates: [  0.383272425000000,  0.127067430000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 22    coordinates: [  0.883272425000000,  0.127067430000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 23    coordinates: [  0.383272425000000,  0.127067430000000,  0.833333333333333 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 24    coordinates: [  0.883272425000000,  0.127067430000000,  0.833333333333333 ]    mass: 137.327000    reduced_to: 19  - symbol: Sc # 25    coordinates: [  0.131320000000000,  0.632005030000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 26    coordinates: [  0.631320000000000,  0.632005030000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 27    coordinates: [  0.131320000000000,  0.632005030000000,  0.333333333333333 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 28    coordinates: [  0.631320000000000,  0.632005030000000,  0.333333333333333 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 29    coordinates: [  0.131320000000000,  0.632005030000000,  0.666666666666667 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 30    coordinates: [  0.631320000000000,  0.632005030000000,  0.666666666666667 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 31    coordinates: [  0.118680000000000,  0.132005030000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 31  - symbol: Sc # 32    coordinates: [  0.618680000000000,  0.132005030000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 31  - symbol: Sc # 33    coordinates: [  0.118680000000000,  0.132005030000000,  0.333333333333333 ]    mass: 44.955912    reduced_to: 31  - symbol: Sc # 34    coordinates: [  0.618680000000000,  0.132005030000000,  0.333333333333333 ]    mass: 44.955912    reduced_to: 31  - symbol: Sc # 35    coordinates: [  0.118680000000000,  0.132005030000000,  0.666666666666667 ]    mass: 44.955912    reduced_to: 31  - symbol: Sc # 36    coordinates: [  0.618680000000000,  0.132005030000000,  0.666666666666667 ]    mass: 44.955912    reduced_to: 31  - symbol: Sc # 37    coordinates: [  0.381320000000000,  0.867994970000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 38    coordinates: [  0.881320000000000,  0.867994970000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 39    coordinates: [  0.381320000000000,  0.867994970000000,  0.333333333333333 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 40    coordinates: [  0.881320000000000,  0.867994970000000,  0.333333333333333 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 41    coordinates: [  0.381320000000000,  0.867994970000000,  0.666666666666667 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 42    coordinates: [  0.881320000000000,  0.867994970000000,  0.666666666666667 ]    mass: 44.955912    reduced_to: 37  - symbol: Sc # 43    coordinates: [  0.368680000000000,  0.367994970000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 43  - symbol: Sc # 44    coordinates: [  0.868680000000000,  0.367994970000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 43  - symbol: Sc # 45    coordinates: [  0.368680000000000,  0.367994970000000,  0.333333333333333 ]    mass: 44.955912    reduced_to: 43  - symbol: Sc # 46    coordinates: [  0.868680000000000,  0.367994970000000,  0.333333333333333 ]    mass: 44.955912    reduced_to: 43  - symbol: Sc # 47    coordinates: [  0.368680000000000,  0.367994970000000,  0.666666666666667 ]    mass: 44.955912    reduced_to: 43  - symbol: Sc # 48    coordinates: [  0.868680000000000,  0.367994970000000,  0.666666666666667 ]    mass: 44.955912    reduced_to: 43  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.009977655000000,  0.257462610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.509977655000000,  0.257462610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.009977655000000,  0.257462610000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.509977655000000,  0.257462610000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.009977655000000,  0.257462610000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.509977655000000,  0.257462610000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.095616095000000,  0.598465680000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.595616095000000,  0.598465680000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.095616095000000,  0.598465680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.595616095000000,  0.598465680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.095616095000000,  0.598465680000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 66    coordinates: [  0.595616095000000,  0.598465680000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 67    coordinates: [  0.154383905000000,  0.098465680000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.654383905000000,  0.098465680000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.154383905000000,  0.098465680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 70    coordinates: [  0.654383905000000,  0.098465680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 71    coordinates: [  0.154383905000000,  0.098465680000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 72    coordinates: [  0.654383905000000,  0.098465680000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 73    coordinates: [  0.240022345000000,  0.757462610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.740022345000000,  0.757462610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.240022345000000,  0.757462610000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.740022345000000,  0.757462610000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.240022345000000,  0.757462610000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.740022345000000,  0.757462610000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 81    coordinates: [  0.250000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 82    coordinates: [  0.750000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 85    coordinates: [  0.259977655000000,  0.242537390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.759977655000000,  0.242537390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.259977655000000,  0.242537390000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.759977655000000,  0.242537390000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.259977655000000,  0.242537390000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 90    coordinates: [  0.759977655000000,  0.242537390000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 91    coordinates: [  0.345616095000000,  0.901534320000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.845616095000000,  0.901534320000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 93    coordinates: [  0.345616095000000,  0.901534320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 94    coordinates: [  0.845616095000000,  0.901534320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 95    coordinates: [  0.345616095000000,  0.901534320000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 96    coordinates: [  0.845616095000000,  0.901534320000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 97    coordinates: [  0.404383905000000,  0.401534320000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.904383905000000,  0.401534320000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.404383905000000,  0.401534320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.904383905000000,  0.401534320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.404383905000000,  0.401534320000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.904383905000000,  0.401534320000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.490022345000000,  0.742537390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 104    coordinates: [  0.990022345000000,  0.742537390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 105    coordinates: [  0.490022345000000,  0.742537390000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 106    coordinates: [  0.990022345000000,  0.742537390000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 107    coordinates: [  0.490022345000000,  0.742537390000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 108    coordinates: [  0.990022345000000,  0.742537390000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 103born_effective_charge:- # 1 (Ba)  - [  2.733918160000000, -0.251075260000000,  0.000000000000000 ]  - [ -0.260685010000000,  2.800591370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.418500400000000 ]- # 2 (Ba)  - [  2.733918160000000,  0.251075260000000,  0.000000000000000 ]  - [  0.260685010000000,  2.800591370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.418500400000000 ]- # 3 (Ba)  - [  2.733918160000000,  0.251075260000000,  0.000000000000000 ]  - [  0.260685010000000,  2.800591370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.418500400000000 ]- # 4 (Ba)  - [  2.733918160000000, -0.251075260000000,  0.000000000000000 ]  - [ -0.260685010000000,  2.800591370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.418500400000000 ]- # 5 (Sc)  - [  3.487214930000000, -0.573927360000000,  0.000000000000000 ]  - [ -0.781757040000000,  3.549782060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.036963050000000 ]- # 6 (Sc)  - [  3.487214930000000,  0.573927360000000,  0.000000000000000 ]  - [  0.781757040000000,  3.549782060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.036963050000000 ]- # 7 (Sc)  - [  3.487214930000000,  0.573927360000000,  0.000000000000000 ]  - [  0.781757040000000,  3.549782060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.036963050000000 ]- # 8 (Sc)  - [  3.487214930000000, -0.573927360000000,  0.000000000000000 ]  - [ -0.781757040000000,  3.549782060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.036963050000000 ]- # 9 (O)  - [ -2.440398710000000, -0.626974380000000,  0.000000000000000 ]  - [ -0.894979740000000, -3.170335680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.130555130000000 ]- # 10 (O)  - [ -2.870623310000000,  0.780988490000000,  0.000000000000000 ]  - [  0.719115930000000, -2.626528550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.885470530000000 ]- # 11 (O)  - [ -2.130310440000000,  0.075176410000000,  0.000000000000000 ]  - [  0.146063300000000, -2.138677040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.504715360000000 ]- # 12 (O)  - [ -2.130310440000000, -0.075176410000000,  0.000000000000000 ]  - [ -0.146063300000000, -2.138677040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.504715360000000 ]- # 13 (O)  - [ -2.870623310000000, -0.780988490000000,  0.000000000000000 ]  - [ -0.719115930000000, -2.626528550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.885470530000000 ]- # 14 (O)  - [ -2.440398710000000,  0.626974380000000,  0.000000000000000 ]  - [  0.894979740000000, -3.170335680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.130555130000000 ]- # 15 (O)  - [ -2.870623310000000, -0.780988490000000,  0.000000000000000 ]  - [ -0.719115930000000, -2.626528550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.885470530000000 ]- # 16 (O)  - [ -2.130310440000000, -0.075176410000000,  0.000000000000000 ]  - [ -0.146063300000000, -2.138677040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.504715360000000 ]- # 17 (O)  - [ -2.130310440000000,  0.075176410000000,  0.000000000000000 ]  - [  0.146063300000000, -2.138677040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.504715360000000 ]- # 18 (O)  - [ -2.870623310000000,  0.780988490000000,  0.000000000000000 ]  - [  0.719115930000000, -2.626528550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.885470530000000 ]dielectric_constant:  - [  4.486160960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.575926910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.516889160000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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