# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/348a6602-92b3-4585-b952-d57f77f8e8ed/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 Ba2ZnO3 / C2/c (15) / materials id 17911](https://mdr.nims.go.jp/datasets/b7c4fed6-0b76-4b96-9aa1-abb6478a85ea)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.913330900000000,    -5.690001025000000,    -0.006506810000000 ] # a  - [     2.913330900000000,     5.690001025000000,    -0.006506810000000 ] # b  - [    -0.723262010000000,     0.000000000000000,    12.538574790000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.870477750000000,  0.673165610000000,  0.465272520000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.326834390000000,  0.129522250000000,  0.034727480000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.129522250000000,  0.326834390000000,  0.534727480000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.673165610000000,  0.870477750000000,  0.965272520000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.994941520000000,  0.005058480000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.005058480000000,  0.994941520000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.595433440000000,  0.404566560000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.853515640000000,  0.511329260000000,  0.867068640000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.511329260000000,  0.853515640000000,  0.367068640000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.146484360000000,  0.488670740000000,  0.132931360000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.488670740000000,  0.146484360000000,  0.632931360000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.404566560000000,  0.595433440000000,  0.750000000000000 ]    mass: 15.999400  - symbol: Zn # 13    coordinates: [  0.269643260000000,  0.273761780000000,  0.163494960000000 ]    mass: 65.380000  - symbol: Zn # 14    coordinates: [  0.730356740000000,  0.726238220000000,  0.836505040000000 ]    mass: 65.380000  - symbol: Zn # 15    coordinates: [  0.726238220000000,  0.730356740000000,  0.336505040000000 ]    mass: 65.380000  - symbol: Zn # 16    coordinates: [  0.273761780000000,  0.269643260000000,  0.663494960000000 ]    mass: 65.380000  - symbol: Ba # 17    coordinates: [  0.972152390000000,  0.562074270000000,  0.652848420000000 ]    mass: 137.327000  - symbol: Ba # 18    coordinates: [  0.562074270000000,  0.972152390000000,  0.152848420000000 ]    mass: 137.327000  - symbol: Ba # 19    coordinates: [  0.027847610000000,  0.437925730000000,  0.347151580000000 ]    mass: 137.327000  - symbol: Ba # 20    coordinates: [  0.437925730000000,  0.027847610000000,  0.847151580000000 ]    mass: 137.327000  - symbol: Ba # 21    coordinates: [  0.344382720000000,  0.137039760000000,  0.424875860000000 ]    mass: 137.327000  - symbol: Ba # 22    coordinates: [  0.862960240000000,  0.655617280000000,  0.075124140000000 ]    mass: 137.327000  - symbol: Ba # 23    coordinates: [  0.655617280000000,  0.862960240000000,  0.575124140000000 ]    mass: 137.327000  - symbol: Ba # 24    coordinates: [  0.137039760000000,  0.344382720000000,  0.924875860000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.171646971033280,    -0.087873446384836,     0.009901104021723 ] # a*  - [     0.171646971033280,     0.087873446384836,     0.009901104021723 ] # b*  - [     0.000178150108173,     0.000000000000000,     0.079764157087691 ] # c*unit_cell:  lattice:  - [     5.826661800000000,     0.000000000000000,    -0.013013620000000 ] # a  - [     0.000000000000000,    11.380002050000000,     0.000000000000000 ] # b  - [    -0.723262010000000,     0.000000000000000,    12.538574790000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.271821680000000,  0.401343930000000,  0.465272520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.728178320000000,  0.401343930000000,  0.034727480000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.228178320000000,  0.098656070000000,  0.534727480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.771821680000000,  0.098656070000000,  0.965272520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.005058480000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.494941520000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.404566560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.182422450000000,  0.328906810000000,  0.867068640000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.682422450000000,  0.171093190000000,  0.367068640000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.317577550000000,  0.171093190000000,  0.132931360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.817577550000000,  0.328906810000000,  0.632931360000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.095433440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.771821680000000,  0.901343930000000,  0.465272520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.228178320000000,  0.901343930000000,  0.034727480000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.728178320000000,  0.598656070000000,  0.534727480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.271821680000000,  0.598656070000000,  0.965272520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.505058480000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.994941520000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.904566560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.682422450000000,  0.828906810000000,  0.867068640000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.182422450000000,  0.671093190000000,  0.367068640000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.817577550000000,  0.671093190000000,  0.132931360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.317577550000000,  0.828906810000000,  0.632931360000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.595433440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Zn # 25    coordinates: [  0.271702520000000,  0.002059260000000,  0.163494960000000 ]    mass: 65.380000    reduced_to: 25  - symbol: Zn # 26    coordinates: [  0.228297480000000,  0.497940740000000,  0.836505040000000 ]    mass: 65.380000    reduced_to: 26  - symbol: Zn # 27    coordinates: [  0.728297480000000,  0.002059260000000,  0.336505040000000 ]    mass: 65.380000    reduced_to: 27  - symbol: Zn # 28    coordinates: [  0.771702520000000,  0.497940740000000,  0.663494960000000 ]    mass: 65.380000    reduced_to: 28  - symbol: Zn # 29    coordinates: [  0.771702520000000,  0.502059260000000,  0.163494960000000 ]    mass: 65.380000    reduced_to: 25  - symbol: Zn # 30    coordinates: [  0.728297480000000,  0.997940740000000,  0.836505040000000 ]    mass: 65.380000    reduced_to: 26  - symbol: Zn # 31    coordinates: [  0.228297480000000,  0.502059260000000,  0.336505040000000 ]    mass: 65.380000    reduced_to: 27  - symbol: Zn # 32    coordinates: [  0.271702520000000,  0.997940740000000,  0.663494960000000 ]    mass: 65.380000    reduced_to: 28  - symbol: Ba # 33    coordinates: [  0.267113330000000,  0.294960940000000,  0.652848420000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.767113330000000,  0.205039060000000,  0.152848420000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 35    coordinates: [  0.232886670000000,  0.205039060000000,  0.347151580000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 36    coordinates: [  0.732886670000000,  0.294960940000000,  0.847151580000000 ]    mass: 137.327000    reduced_to: 36  - symbol: Ba # 37    coordinates: [  0.740711240000000,  0.396328520000000,  0.424875860000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.259288760000000,  0.396328520000000,  0.075124140000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.759288760000000,  0.103671480000000,  0.575124140000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 40    coordinates: [  0.240711240000000,  0.103671480000000,  0.924875860000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 41    coordinates: [  0.767113330000000,  0.794960940000000,  0.652848420000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 42    coordinates: [  0.267113330000000,  0.705039060000000,  0.152848420000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 43    coordinates: [  0.732886670000000,  0.705039060000000,  0.347151580000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 44    coordinates: [  0.232886670000000,  0.794960940000000,  0.847151580000000 ]    mass: 137.327000    reduced_to: 36  - symbol: Ba # 45    coordinates: [  0.240711240000000,  0.896328520000000,  0.424875860000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 46    coordinates: [  0.759288760000000,  0.896328520000000,  0.075124140000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 47    coordinates: [  0.259288760000000,  0.603671480000000,  0.575124140000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 48    coordinates: [  0.740711240000000,  0.603671480000000,  0.924875860000000 ]    mass: 137.327000    reduced_to: 40supercell:  lattice:  - [    11.653323600000000,     0.000000000000000,    -0.026027240000000 ] # a  - [     0.000000000000000,    11.380002050000000,     0.000000000000000 ] # b  - [    -0.723262010000000,     0.000000000000000,    12.538574790000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.135910840000000,  0.401343930000000,  0.465272520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.635910840000000,  0.401343930000000,  0.465272520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.364089160000000,  0.401343930000000,  0.034727480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.864089160000000,  0.401343930000000,  0.034727480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.114089160000000,  0.098656070000000,  0.534727480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.614089160000000,  0.098656070000000,  0.534727480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.385910840000000,  0.098656070000000,  0.965272520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.885910840000000,  0.098656070000000,  0.965272520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.005058480000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.005058480000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.494941520000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.750000000000000,  0.494941520000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.404566560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.404566560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.091211225000000,  0.328906810000000,  0.867068640000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.591211225000000,  0.328906810000000,  0.867068640000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.341211225000000,  0.171093190000000,  0.367068640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.841211225000000,  0.171093190000000,  0.367068640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.158788775000000,  0.171093190000000,  0.132931360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.658788775000000,  0.171093190000000,  0.132931360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.408788775000000,  0.328906810000000,  0.632931360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.908788775000000,  0.328906810000000,  0.632931360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.095433440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.095433440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.385910840000000,  0.901343930000000,  0.465272520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.885910840000000,  0.901343930000000,  0.465272520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.114089160000000,  0.901343930000000,  0.034727480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.614089160000000,  0.901343930000000,  0.034727480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.364089160000000,  0.598656070000000,  0.534727480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.864089160000000,  0.598656070000000,  0.534727480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.135910840000000,  0.598656070000000,  0.965272520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.635910840000000,  0.598656070000000,  0.965272520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.505058480000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.505058480000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.994941520000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.994941520000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.904566560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.750000000000000,  0.904566560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.341211225000000,  0.828906810000000,  0.867068640000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.841211225000000,  0.828906810000000,  0.867068640000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.091211225000000,  0.671093190000000,  0.367068640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.591211225000000,  0.671093190000000,  0.367068640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.408788775000000,  0.671093190000000,  0.132931360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.908788775000000,  0.671093190000000,  0.132931360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.158788775000000,  0.828906810000000,  0.632931360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.658788775000000,  0.828906810000000,  0.632931360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.595433440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.595433440000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Zn # 49    coordinates: [  0.135851260000000,  0.002059260000000,  0.163494960000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 50    coordinates: [  0.635851260000000,  0.002059260000000,  0.163494960000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 51    coordinates: [  0.114148740000000,  0.497940740000000,  0.836505040000000 ]    mass: 65.380000    reduced_to: 51  - symbol: Zn # 52    coordinates: [  0.614148740000000,  0.497940740000000,  0.836505040000000 ]    mass: 65.380000    reduced_to: 51  - symbol: Zn # 53    coordinates: [  0.364148740000000,  0.002059260000000,  0.336505040000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 54    coordinates: [  0.864148740000000,  0.002059260000000,  0.336505040000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 55    coordinates: [  0.385851260000000,  0.497940740000000,  0.663494960000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 56    coordinates: [  0.885851260000000,  0.497940740000000,  0.663494960000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 57    coordinates: [  0.385851260000000,  0.502059260000000,  0.163494960000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 58    coordinates: [  0.885851260000000,  0.502059260000000,  0.163494960000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 59    coordinates: [  0.364148740000000,  0.997940740000000,  0.836505040000000 ]    mass: 65.380000    reduced_to: 51  - symbol: Zn # 60    coordinates: [  0.864148740000000,  0.997940740000000,  0.836505040000000 ]    mass: 65.380000    reduced_to: 51  - symbol: Zn # 61    coordinates: [  0.114148740000000,  0.502059260000000,  0.336505040000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 62    coordinates: [  0.614148740000000,  0.502059260000000,  0.336505040000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 63    coordinates: [  0.135851260000000,  0.997940740000000,  0.663494960000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 64    coordinates: [  0.635851260000000,  0.997940740000000,  0.663494960000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Ba # 65    coordinates: [  0.133556665000000,  0.294960940000000,  0.652848420000000 ]    mass: 137.327000    reduced_to: 65  - symbol: Ba # 66    coordinates: [  0.633556665000000,  0.294960940000000,  0.652848420000000 ]    mass: 137.327000    reduced_to: 65  - symbol: Ba # 67    coordinates: [  0.383556665000000,  0.205039060000000,  0.152848420000000 ]    mass: 137.327000    reduced_to: 67  - symbol: Ba # 68    coordinates: [  0.883556665000000,  0.205039060000000,  0.152848420000000 ]    mass: 137.327000    reduced_to: 67  - symbol: Ba # 69    coordinates: [  0.116443335000000,  0.205039060000000,  0.347151580000000 ]    mass: 137.327000    reduced_to: 69  - symbol: Ba # 70    coordinates: [  0.616443335000000,  0.205039060000000,  0.347151580000000 ]    mass: 137.327000    reduced_to: 69  - 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symbol: Ba # 87    coordinates: [  0.116443335000000,  0.794960940000000,  0.847151580000000 ]    mass: 137.327000    reduced_to: 71  - symbol: Ba # 88    coordinates: [  0.616443335000000,  0.794960940000000,  0.847151580000000 ]    mass: 137.327000    reduced_to: 71  - symbol: Ba # 89    coordinates: [  0.120355620000000,  0.896328520000000,  0.424875860000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 90    coordinates: [  0.620355620000000,  0.896328520000000,  0.424875860000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 91    coordinates: [  0.379644380000000,  0.896328520000000,  0.075124140000000 ]    mass: 137.327000    reduced_to: 75  - symbol: Ba # 92    coordinates: [  0.879644380000000,  0.896328520000000,  0.075124140000000 ]    mass: 137.327000    reduced_to: 75  - symbol: Ba # 93    coordinates: [  0.129644380000000,  0.603671480000000,  0.575124140000000 ]    mass: 137.327000    reduced_to: 77  - symbol: Ba # 94    coordinates: [  0.629644380000000,  0.603671480000000,  0.575124140000000 ]    mass: 137.327000    reduced_to: 77  - 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