# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39a23328-a3fc-4b23-8efe-608f1c09728e/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 BaLa2Br8 / P2/c (13) / materials id 771981](https://mdr.nims.go.jp/datasets/7d42b6ca-2c87-480c-a388-6ab427d29a97)

## 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: "P2/c"  number: 13  Hall_symbol: "-P 2yc"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.278511350000000,     0.000000000000000,     0.109008830000000 ] # a  - [     0.000000000000000,     6.823996550000000,     0.000000000000000 ] # b  - [    -5.530342360000000,     0.000000000000000,    15.199699430000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.809610860000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.190389140000000,  0.750000000000000 ]    mass: 137.327000  - symbol: La # 3    coordinates: [  0.203321750000000,  0.211288290000000,  0.976442860000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.796678250000000,  0.211288290000000,  0.523557140000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.203321750000000,  0.788711710000000,  0.476442860000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.796678250000000,  0.788711710000000,  0.023557140000000 ]    mass: 138.905470  - symbol: Br # 7    coordinates: [  0.772088030000000,  0.572067980000000,  0.167119170000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.584092570000000,  0.091446990000000,  0.105908350000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.217676440000000,  0.599062810000000,  0.067368090000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.090978470000000,  0.069411690000000,  0.129540990000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.909021530000000,  0.069411690000000,  0.370459010000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.782323560000000,  0.599062810000000,  0.432631910000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.415907430000000,  0.091446990000000,  0.394091650000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.227911970000000,  0.572067980000000,  0.332880830000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.772088030000000,  0.427932020000000,  0.667119170000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.584092570000000,  0.908553010000000,  0.605908350000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.217676440000000,  0.400937190000000,  0.567368090000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.090978470000000,  0.930588310000000,  0.629540990000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.909021530000000,  0.930588310000000,  0.870459010000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.782323560000000,  0.400937190000000,  0.932631910000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.415907430000000,  0.908553010000000,  0.894091650000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.227911970000000,  0.427932020000000,  0.832880830000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.136646113884973,     0.000000000000000,     0.049718074717709 ] # a*  - [     0.000000000000000,     0.146541691906336,     0.000000000000000 ] # b*  - [    -0.000979995233935,     0.000000000000000,     0.065434207789803 ] # c*unit_cell:  lattice:  - [     7.278511350000000,     0.000000000000000,     0.109008830000000 ] # a  - [     0.000000000000000,     6.823996550000000,     0.000000000000000 ] # b  - [    -5.530342360000000,     0.000000000000000,    15.199699430000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.809610860000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.190389140000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: La # 3    coordinates: [  0.203321750000000,  0.211288290000000,  0.976442860000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.796678250000000,  0.211288290000000,  0.523557140000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.203321750000000,  0.788711710000000,  0.476442860000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.796678250000000,  0.788711710000000,  0.023557140000000 ]    mass: 138.905470    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.772088030000000,  0.572067980000000,  0.167119170000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.584092570000000,  0.091446990000000,  0.105908350000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.217676440000000,  0.599062810000000,  0.067368090000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.090978470000000,  0.069411690000000,  0.129540990000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.909021530000000,  0.069411690000000,  0.370459010000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.782323560000000,  0.599062810000000,  0.432631910000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.415907430000000,  0.091446990000000,  0.394091650000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.227911970000000,  0.572067980000000,  0.332880830000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.772088030000000,  0.427932020000000,  0.667119170000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.584092570000000,  0.908553010000000,  0.605908350000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.217676440000000,  0.400937190000000,  0.567368090000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.090978470000000,  0.930588310000000,  0.629540990000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.909021530000000,  0.930588310000000,  0.870459010000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.782323560000000,  0.400937190000000,  0.932631910000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.415907430000000,  0.908553010000000,  0.894091650000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.227911970000000,  0.427932020000000,  0.832880830000000 ]    mass: 79.904000    reduced_to: 22supercell:  lattice:  - [    14.557022699999999,     0.000000000000000,     0.218017660000000 ] # a  - [     0.000000000000000,    20.471989650000001,     0.000000000000000 ] # b  - [    -5.530342360000000,     0.000000000000000,    15.199699430000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.269870286666667,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.750000000000000,  0.269870286666667,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.250000000000000,  0.603203620000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.750000000000000,  0.603203620000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.250000000000000,  0.936536953333333,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.750000000000000,  0.936536953333333,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.250000000000000,  0.063463046666667,  0.750000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.750000000000000,  0.063463046666667,  0.750000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.250000000000000,  0.396796380000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 10    coordinates: [  0.750000000000000,  0.396796380000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 11    coordinates: [  0.250000000000000,  0.730129713333333,  0.750000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 12    coordinates: [  0.750000000000000,  0.730129713333333,  0.750000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: La # 13    coordinates: [  0.101660875000000,  0.070429430000000,  0.976442860000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.601660875000000,  0.070429430000000,  0.976442860000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 15    coordinates: [  0.101660875000000,  0.403762763333333,  0.976442860000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 16    coordinates: [  0.601660875000000,  0.403762763333333,  0.976442860000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 17    coordinates: [  0.101660875000000,  0.737096096666667,  0.976442860000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 18    coordinates: [  0.601660875000000,  0.737096096666667,  0.976442860000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 19    coordinates: [  0.398339125000000,  0.070429430000000,  0.523557140000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.898339125000000,  0.070429430000000,  0.523557140000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 21    coordinates: [  0.398339125000000,  0.403762763333333,  0.523557140000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 22    coordinates: [  0.898339125000000,  0.403762763333333,  0.523557140000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 23    coordinates: [  0.398339125000000,  0.737096096666667,  0.523557140000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 24    coordinates: [  0.898339125000000,  0.737096096666667,  0.523557140000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 25    coordinates: [  0.101660875000000,  0.262903903333333,  0.476442860000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 26    coordinates: [  0.601660875000000,  0.262903903333333,  0.476442860000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 27    coordinates: [  0.101660875000000,  0.596237236666667,  0.476442860000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 28    coordinates: [  0.601660875000000,  0.596237236666667,  0.476442860000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 29    coordinates: [  0.101660875000000,  0.929570570000000,  0.476442860000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 30    coordinates: [  0.601660875000000,  0.929570570000000,  0.476442860000000 ]    mass: 138.905470    reduced_to: 25  - symbol: La # 31    coordinates: [  0.398339125000000,  0.262903903333333,  0.023557140000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 32    coordinates: [  0.898339125000000,  0.262903903333333,  0.023557140000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 33    coordinates: [  0.398339125000000,  0.596237236666667,  0.023557140000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 34    coordinates: [  0.898339125000000,  0.596237236666667,  0.023557140000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 35    coordinates: [  0.398339125000000,  0.929570570000000,  0.023557140000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 36    coordinates: [  0.898339125000000,  0.929570570000000,  0.023557140000000 ]    mass: 138.905470    reduced_to: 31  - symbol: Br # 37    coordinates: [  0.386044015000000,  0.190689326666667,  0.167119170000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.886044015000000,  0.190689326666667,  0.167119170000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.386044015000000,  0.524022660000000,  0.167119170000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.886044015000000,  0.524022660000000,  0.167119170000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.386044015000000,  0.857355993333333,  0.167119170000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 42    coordinates: [  0.886044015000000,  0.857355993333333,  0.167119170000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 43    coordinates: [  0.292046285000000,  0.030482330000000,  0.105908350000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.792046285000000,  0.030482330000000,  0.105908350000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 45    coordinates: [  0.292046285000000,  0.363815663333333,  0.105908350000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 46    coordinates: [  0.792046285000000,  0.363815663333333,  0.105908350000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 47    coordinates: [  0.292046285000000,  0.697148996666667,  0.105908350000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 48    coordinates: [  0.792046285000000,  0.697148996666667,  0.105908350000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 49    coordinates: [  0.108838220000000,  0.199687603333333,  0.067368090000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.608838220000000,  0.199687603333333,  0.067368090000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.108838220000000,  0.533020936666667,  0.067368090000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.608838220000000,  0.533020936666667,  0.067368090000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.108838220000000,  0.866354270000000,  0.067368090000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.608838220000000,  0.866354270000000,  0.067368090000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.045489235000000,  0.023137230000000,  0.129540990000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.545489235000000,  0.023137230000000,  0.129540990000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.045489235000000,  0.356470563333333,  0.129540990000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 58    coordinates: [  0.545489235000000,  0.356470563333333,  0.129540990000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 59    coordinates: [  0.045489235000000,  0.689803896666667,  0.129540990000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 60    coordinates: [  0.545489235000000,  0.689803896666667,  0.129540990000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 61    coordinates: [  0.454510765000000,  0.023137230000000,  0.370459010000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.954510765000000,  0.023137230000000,  0.370459010000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.454510765000000,  0.356470563333333,  0.370459010000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.954510765000000,  0.356470563333333,  0.370459010000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.454510765000000,  0.689803896666667,  0.370459010000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.954510765000000,  0.689803896666667,  0.370459010000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.391161780000000,  0.199687603333333,  0.432631910000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 68    coordinates: [  0.891161780000000,  0.199687603333333,  0.432631910000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 69    coordinates: [  0.391161780000000,  0.533020936666667,  0.432631910000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 70    coordinates: [  0.891161780000000,  0.533020936666667,  0.432631910000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 71    coordinates: [  0.391161780000000,  0.866354270000000,  0.432631910000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 72    coordinates: [  0.891161780000000,  0.866354270000000,  0.432631910000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 73    coordinates: [  0.207953715000000,  0.030482330000000,  0.394091650000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.707953715000000,  0.030482330000000,  0.394091650000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.207953715000000,  0.363815663333333,  0.394091650000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.707953715000000,  0.363815663333333,  0.394091650000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.207953715000000,  0.697148996666667,  0.394091650000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.707953715000000,  0.697148996666667,  0.394091650000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.113955985000000,  0.190689326666667,  0.332880830000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 80    coordinates: [  0.613955985000000,  0.190689326666667,  0.332880830000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 81    coordinates: [  0.113955985000000,  0.524022660000000,  0.332880830000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 82    coordinates: [  0.613955985000000,  0.524022660000000,  0.332880830000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 83    coordinates: [  0.113955985000000,  0.857355993333333,  0.332880830000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 84    coordinates: [  0.613955985000000,  0.857355993333333,  0.332880830000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 85    coordinates: [  0.386044015000000,  0.142644006666667,  0.667119170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 86    coordinates: [  0.886044015000000,  0.142644006666667,  0.667119170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 87    coordinates: [  0.386044015000000,  0.475977340000000,  0.667119170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 88    coordinates: [  0.886044015000000,  0.475977340000000,  0.667119170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 89    coordinates: [  0.386044015000000,  0.809310673333333,  0.667119170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 90    coordinates: [  0.886044015000000,  0.809310673333333,  0.667119170000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 91    coordinates: [  0.292046285000000,  0.302851003333333,  0.605908350000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 92    coordinates: [  0.792046285000000,  0.302851003333333,  0.605908350000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 93    coordinates: [  0.292046285000000,  0.636184336666667,  0.605908350000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 94    coordinates: [  0.792046285000000,  0.636184336666667,  0.605908350000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 95    coordinates: [  0.292046285000000,  0.969517670000000,  0.605908350000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 96    coordinates: [  0.792046285000000,  0.969517670000000,  0.605908350000000 ]    mass: 79.904000    reduced_to: 91  - symbol: Br # 97    coordinates: [  0.108838220000000,  0.133645730000000,  0.567368090000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 98    coordinates: [  0.608838220000000,  0.133645730000000,  0.567368090000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 99    coordinates: [  0.108838220000000,  0.466979063333333,  0.567368090000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 100    coordinates: [  0.608838220000000,  0.466979063333333,  0.567368090000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 101    coordinates: [  0.108838220000000,  0.800312396666667,  0.567368090000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 102    coordinates: [  0.608838220000000,  0.800312396666667,  0.567368090000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 103    coordinates: [  0.045489235000000,  0.310196103333333,  0.629540990000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 104    coordinates: [  0.545489235000000,  0.310196103333333,  0.629540990000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 105    coordinates: [  0.045489235000000,  0.643529436666667,  0.629540990000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 106    coordinates: [  0.545489235000000,  0.643529436666667,  0.629540990000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 107    coordinates: [  0.045489235000000,  0.976862770000000,  0.629540990000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 108    coordinates: [  0.545489235000000,  0.976862770000000,  0.629540990000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 109    coordinates: [  0.454510765000000,  0.310196103333333,  0.870459010000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 110    coordinates: [  0.954510765000000,  0.310196103333333,  0.870459010000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 111    coordinates: [  0.454510765000000,  0.643529436666667,  0.870459010000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 112    coordinates: [  0.954510765000000,  0.643529436666667,  0.870459010000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 113    coordinates: [  0.454510765000000,  0.976862770000000,  0.870459010000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 114    coordinates: [  0.954510765000000,  0.976862770000000,  0.870459010000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 115    coordinates: [  0.391161780000000,  0.133645730000000,  0.932631910000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 116    coordinates: [  0.891161780000000,  0.133645730000000,  0.932631910000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 117    coordinates: [  0.391161780000000,  0.466979063333333,  0.932631910000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 118    coordinates: [  0.891161780000000,  0.466979063333333,  0.932631910000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 119    coordinates: [  0.391161780000000,  0.800312396666667,  0.932631910000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 120    coordinates: [  0.891161780000000,  0.800312396666667,  0.932631910000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 121    coordinates: [  0.207953715000000,  0.302851003333333,  0.894091650000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 122    coordinates: [  0.707953715000000,  0.302851003333333,  0.894091650000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 123    coordinates: [  0.207953715000000,  0.636184336666667,  0.894091650000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 124    coordinates: [  0.707953715000000,  0.636184336666667,  0.894091650000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 125    coordinates: [  0.207953715000000,  0.969517670000000,  0.894091650000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 126    coordinates: [  0.707953715000000,  0.969517670000000,  0.894091650000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 127    coordinates: [  0.113955985000000,  0.142644006666667,  0.832880830000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 128    coordinates: [  0.613955985000000,  0.142644006666667,  0.832880830000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 129    coordinates: [  0.113955985000000,  0.475977340000000,  0.832880830000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 130    coordinates: [  0.613955985000000,  0.475977340000000,  0.832880830000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 131    coordinates: [  0.113955985000000,  0.809310673333333,  0.832880830000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 132    coordinates: [  0.613955985000000,  0.809310673333333,  0.832880830000000 ]    mass: 79.904000    reduced_to: 127born_effective_charge:- # 1 (Ba)  - [  2.649703100000000,  0.000000000000000, -0.041645850000000 ]  - [  0.000000000000000,  1.968107130000000,  0.000000000000000 ]  - [ -0.320831560000000,  0.000000000000000,  3.604058180000000 ]- # 2 (Ba)  - [  2.649703100000000,  0.000000000000000, -0.041645850000000 ]  - [  0.000000000000000,  1.968107130000000,  0.000000000000000 ]  - [ -0.320831560000000,  0.000000000000000,  3.604058180000000 ]- # 3 (La)  - [  3.949472160000000, -0.198580660000000, -0.343372700000000 ]  - [ -0.343848080000000,  3.917092470000000, -0.276851420000000 ]  - [ -0.200294840000000, -0.237637110000000,  3.283944590000000 ]- # 4 (La)  - [  3.949472160000000,  0.198580660000000, -0.343372700000000 ]  - [  0.343848080000000,  3.917092470000000,  0.276851420000000 ]  - [ -0.200294840000000,  0.237637110000000,  3.283944590000000 ]- # 5 (La)  - [  3.949472160000000,  0.198580660000000, -0.343372700000000 ]  - [  0.343848080000000,  3.917092470000000,  0.276851420000000 ]  - [ -0.200294840000000,  0.237637110000000,  3.283944590000000 ]- # 6 (La)  - [  3.949472160000000, -0.198580660000000, -0.343372700000000 ]  - [ -0.343848080000000,  3.917092470000000, -0.276851420000000 ]  - [ -0.200294840000000, -0.237637110000000,  3.283944590000000 ]- # 7 (Br)  - [ -1.204466600000000, -0.073014420000000,  0.696206620000000 ]  - [ -0.096170570000000, -0.948126520000000,  0.336701320000000 ]  - [  0.675352190000000,  0.343627150000000, -1.541201920000000 ]- # 8 (Br)  - [ -1.533665480000000,  0.534441560000000, -0.054398050000000 ]  - [  0.490517160000000, -1.041399400000000,  0.302398150000000 ]  - [ -0.073092190000000,  0.299585990000000, -1.234953520000000 ]- # 9 (Br)  - [ -1.232436720000000,  0.377064500000000, -0.184288950000000 ]  - [  0.387827220000000, -1.786550380000000, -0.553217870000000 ]  - [ -0.175404600000000, -0.487919360000000, -1.058837060000000 ]- # 10 (Br)  - [ -1.303754900000000, -0.476030230000000, -0.093324010000000 ]  - [ -0.423300070000000, -1.125069730000000,  0.150805740000000 ]  - [ -0.066144790000000,  0.111705790000000, -1.250981180000000 ]- # 11 (Br)  - [ -1.303754900000000,  0.476030230000000, -0.093324010000000 ]  - [  0.423300070000000, -1.125069730000000, -0.150805740000000 ]  - [ -0.066144790000000, -0.111705790000000, -1.250981180000000 ]- # 12 (Br)  - [ -1.232436720000000, -0.377064500000000, -0.184288950000000 ]  - [ -0.387827220000000, -1.786550380000000,  0.553217870000000 ]  - [ -0.175404600000000,  0.487919360000000, -1.058837060000000 ]- # 13 (Br)  - [ -1.533665480000000, -0.534441560000000, -0.054398050000000 ]  - [ -0.490517160000000, -1.041399400000000, -0.302398150000000 ]  - [ -0.073092190000000, -0.299585990000000, -1.234953520000000 ]- # 14 (Br)  - [ -1.204466600000000,  0.073014420000000,  0.696206620000000 ]  - [  0.096170570000000, -0.948126520000000, -0.336701320000000 ]  - [  0.675352190000000, -0.343627150000000, -1.541201920000000 ]- # 15 (Br)  - [ -1.204466600000000,  0.073014420000000,  0.696206620000000 ]  - [  0.096170570000000, -0.948126520000000, -0.336701320000000 ]  - [  0.675352190000000, -0.343627150000000, -1.541201920000000 ]- # 16 (Br)  - [ -1.533665480000000, -0.534441560000000, -0.054398050000000 ]  - [ -0.490517160000000, -1.041399400000000, -0.302398150000000 ]  - [ -0.073092190000000, -0.299585990000000, -1.234953520000000 ]- # 17 (Br)  - [ -1.232436720000000, -0.377064500000000, -0.184288950000000 ]  - [ -0.387827220000000, -1.786550380000000,  0.553217870000000 ]  - [ -0.175404600000000,  0.487919360000000, -1.058837060000000 ]- # 18 (Br)  - [ -1.303754900000000,  0.476030230000000, -0.093324010000000 ]  - [  0.423300070000000, -1.125069730000000, -0.150805740000000 ]  - [ -0.066144790000000, -0.111705790000000, -1.250981180000000 ]- # 19 (Br)  - [ -1.303754900000000, -0.476030230000000, -0.093324010000000 ]  - [ -0.423300070000000, -1.125069730000000,  0.150805740000000 ]  - [ -0.066144790000000,  0.111705790000000, -1.250981180000000 ]- # 20 (Br)  - [ -1.232436720000000,  0.377064500000000, -0.184288950000000 ]  - [  0.387827220000000, -1.786550380000000, -0.553217870000000 ]  - [ -0.175404600000000, -0.487919360000000, -1.058837060000000 ]- # 21 (Br)  - [ -1.533665480000000,  0.534441560000000, -0.054398050000000 ]  - [  0.490517160000000, -1.041399400000000,  0.302398150000000 ]  - [ -0.073092190000000,  0.299585990000000, -1.234953520000000 ]- # 22 (Br)  - [ -1.204466600000000, -0.073014420000000,  0.696206620000000 ]  - [ -0.096170570000000, -0.948126520000000,  0.336701320000000 ]  - [  0.675352190000000,  0.343627150000000, -1.541201920000000 ]dielectric_constant:  - [  3.965640750000000,  0.000000000000000, -0.057802060000000 ]  - [  0.000000000000000,  3.832664890000000,  0.000000000000000 ]  - [ -0.057807670000000,  0.000000000000000,  3.783811780000000 ]displacements:- atom:    1  displacement:    [   0.0099988786655092,  0.0000000000000000,  0.0001497512351395 ]  forces:  - [  -0.0409018600000000,  0.0018527400000000,  0.0122474000000000 ]  - [   0.0021558600000000,  0.0017062000000000,  0.0000977900000000 ]  - [  -0.0005766100000000,  0.0016952100000000,  0.0001435600000000 ]  - [   0.0003714800000000,  0.0016998400000000,  0.0000507000000000 ]  - [  -0.0005782400000000,  0.0017044800000000,  0.0002028800000000 ]  - [   0.0003706400000000,  0.0017018100000000,  0.0001233600000000 ]  - [  -0.0005276300000000, -0.0016999900000000, -0.0006567700000000 ]  - [   0.0003853900000000, -0.0016995200000000,  0.0003711500000000 ]  - [  -0.0000833500000000, -0.0016986000000000, -0.0009350300000000 ]  - [   0.0003528100000000, -0.0017062700000000,  0.0004291800000000 ]  - [  -0.0000790100000000, -0.0017066100000000, -0.0001408000000000 ]  - [   0.0000851000000000, -0.0017018000000000,  0.0000475000000000 ]  - [   0.0009413300000000, -0.0029419700000000,  0.0023622500000000 ]  - [   0.0030492000000000, -0.0050944100000000,  0.0017717500000000 ]  - [  -0.0026290100000000, -0.0050266500000000,  0.0024883200000000 ]  - [   0.0034884200000000, -0.0042147400000000,  0.0016526900000000 ]  - [   0.0019320600000000, -0.0045140000000000,  0.0018901900000000 ]  - [   0.0023077300000000, -0.0045287500000000,  0.0018805700000000 ]  - [  -0.0032947200000000, -0.0061003800000000, -0.0014459800000000 ]  - [  -0.0011832700000000, -0.0039624800000000, -0.0020313400000000 ]  - [  -0.0068777300000000, -0.0040391900000000, -0.0013273200000000 ]  - [  -0.0007470100000000, -0.0048435800000000, -0.0021540700000000 ]  - [  -0.0023049400000000, -0.0045442900000000, -0.0019177000000000 ]  - [  -0.0019273800000000, -0.0045341400000000, -0.0019279400000000 ]  - [   0.0056565500000000,  0.0025496900000000, -0.0042778700000000 ]  - [   0.0043725200000000,  0.0036604000000000,  0.0048495400000000 ]  - [   0.0021919900000000,  0.0039918800000000,  0.0015752400000000 ]  - [   0.0021632400000000,  0.0049185000000000,  0.0020439200000000 ]  - [   0.0020823300000000,  0.0049923000000000,  0.0016804700000000 ]  - [   0.0023713700000000,  0.0042206800000000,  0.0020483200000000 ]  - [   0.0014278000000000,  0.0065236900000000, -0.0081144100000000 ]  - [   0.0001436600000000,  0.0054012300000000,  0.0010142900000000 ]  - [  -0.0020435800000000,  0.0050694500000000, -0.0022381900000000 ]  - [  -0.0020741700000000,  0.0041389500000000, -0.0017680200000000 ]  - [  -0.0021543300000000,  0.0040643000000000, -0.0021334400000000 ]  - [  -0.0018656900000000,  0.0048309700000000, -0.0017593900000000 ]  - [   0.0106955100000000, -0.0095975300000000, -0.0024147100000000 ]  - [  -0.0005875200000000, -0.0002741600000000,  0.0001544300000000 ]  - [   0.0001776200000000, -0.0007850500000000,  0.0004990100000000 ]  - [   0.0001121000000000, -0.0002180500000000,  0.0002679200000000 ]  - [   0.0002571700000000, -0.0003018300000000,  0.0002769300000000 ]  - [   0.0001188900000000, -0.0004092900000000,  0.0003843700000000 ]  - [  -0.0009909600000000,  0.0025166700000000, -0.0074337400000000 ]  - [  -0.0016247600000000,  0.0023528500000000, -0.0078224200000000 ]  - [   0.0038179400000000,  0.0047920600000000, -0.0099431500000000 ]  - [  -0.0022871700000000,  0.0026709100000000, -0.0078536600000000 ]  - [  -0.0012296100000000,  0.0022579000000000, -0.0076736600000000 ]  - [  -0.0014855300000000,  0.0023923300000000, -0.0077285200000000 ]  - [   0.0025629500000000, -0.0024190200000000,  0.0011849300000000 ]  - [  -0.0005215000000000, -0.0021470100000000, -0.0007645200000000 ]  - [   0.0006903000000000, -0.0024822700000000, -0.0008556200000000 ]  - [   0.0003046600000000, -0.0026967900000000, -0.0008316000000000 ]  - [   0.0005203400000000, -0.0026582000000000, -0.0008029200000000 ]  - [   0.0003420400000000, -0.0024962000000000, -0.0007981800000000 ]  - [   0.0005965300000000, -0.0048266900000000,  0.0024652700000000 ]  - [   0.0005889800000000, -0.0044296700000000,  0.0026381900000000 ]  - [   0.0040398100000000, -0.0064238300000000,  0.0011916100000000 ]  - [  -0.0003344500000000, -0.0051822700000000,  0.0027592000000000 ]  - [   0.0006971200000000, -0.0045294200000000,  0.0025642400000000 ]  - [   0.0005566400000000, -0.0046477400000000,  0.0025467600000000 ]  - [  -0.0006857600000000, -0.0043236700000000, -0.0026711000000000 ]  - [  -0.0006943300000000, -0.0047174800000000, -0.0024925400000000 ]  - [   0.0028479500000000, -0.0026480700000000, -0.0038613700000000 ]  - [  -0.0016166500000000, -0.0039664000000000, -0.0023763200000000 ]  - [  -0.0005865900000000, -0.0046169600000000, -0.0025680000000000 ]  - [  -0.0007284200000000, -0.0044999300000000, -0.0025861600000000 ]  - [   0.0017040800000000, -0.0027700100000000,  0.0028194400000000 ]  - [  -0.0013827200000000, -0.0030230600000000,  0.0008274300000000 ]  - [  -0.0001701600000000, -0.0026895300000000,  0.0007361900000000 ]  - [  -0.0005566600000000, -0.0024751300000000,  0.0007609200000000 ]  - [  -0.0003390400000000, -0.0025134900000000,  0.0007902200000000 ]  - [  -0.0005173300000000, -0.0026744300000000,  0.0007940800000000 ]  - [   0.0017579600000000,  0.0021543700000000,  0.0079597300000000 ]  - [   0.0011297400000000,  0.0023177500000000,  0.0075747200000000 ]  - [   0.0065403500000000, -0.0000633400000000,  0.0055397300000000 ]  - [   0.0004663600000000,  0.0020003800000000,  0.0075409200000000 ]  - [   0.0015240800000000,  0.0024121700000000,  0.0077250700000000 ]  - [   0.0012677800000000,  0.0022782400000000,  0.0076676400000000 ]  - [   0.0099978700000000,  0.0085733000000000, -0.0029040700000000 ]  - [  -0.0009608700000000, -0.0004775100000000, -0.0005588500000000 ]  - [  -0.0001936300000000,  0.0000319700000000, -0.0002103700000000 ]  - [  -0.0002585200000000, -0.0005360300000000, -0.0004429100000000 ]  - [  -0.0001156400000000, -0.0004487700000000, -0.0004308100000000 ]  - [  -0.0002536600000000, -0.0003419500000000, -0.0003242500000000 ]  - [   0.0005039400000000,  0.0003792800000000,  0.0000990400000000 ]  - [  -0.0000291800000000,  0.0003781500000000,  0.0004709200000000 ]  - [   0.0003086100000000,  0.0003134000000000,  0.0002677000000000 ]  - [   0.0000211700000000,  0.0004504200000000,  0.0005011000000000 ]  - [   0.0002099100000000,  0.0003803700000000,  0.0003565700000000 ]  - [   0.0001495400000000,  0.0003783400000000,  0.0003785200000000 ]  - [  -0.0007092900000000, -0.0019922400000000, -0.0066752100000000 ]  - 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