# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/60a71dbc-d730-4a81-a429-a1548873a5bc/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 BaNd2O4 / Pnma (62) / materials id 2892](https://mdr.nims.go.jp/datasets/e5f6e73c-0e6c-4aac-a3e7-448f539001f6)

## 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:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.539305219999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.596939700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.429086220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.930968620000000,  0.250000000000000,  0.922636520000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.069031380000000,  0.750000000000000,  0.077363480000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.430968620000000,  0.250000000000000,  0.577363480000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.569031380000000,  0.750000000000000,  0.422636520000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.013061870000000,  0.250000000000000,  0.282282580000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.986938130000000,  0.750000000000000,  0.717717420000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.513061870000000,  0.250000000000000,  0.217717420000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.486938130000000,  0.750000000000000,  0.782282580000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.623991150000000,  0.250000000000000,  0.983039310000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.376008850000000,  0.750000000000000,  0.016960690000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.123991150000000,  0.250000000000000,  0.516960690000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.876008850000000,  0.750000000000000,  0.483039310000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.786916840000000,  0.750000000000000,  0.171949050000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.213083160000000,  0.250000000000000,  0.828050950000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.286916840000000,  0.750000000000000,  0.328050950000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.713083160000000,  0.250000000000000,  0.671949050000000 ]    mass: 15.999400  - symbol: Ba # 17    coordinates: [  0.250109320000000,  0.750000000000000,  0.647927530000000 ]    mass: 137.327000  - symbol: Ba # 18    coordinates: [  0.749890680000000,  0.250000000000000,  0.352072470000000 ]    mass: 137.327000  - symbol: Ba # 19    coordinates: [  0.750109320000000,  0.750000000000000,  0.852072470000000 ]    mass: 137.327000  - symbol: Ba # 20    coordinates: [  0.249890680000000,  0.250000000000000,  0.147927530000000 ]    mass: 137.327000  - symbol: Nd # 21    coordinates: [  0.925536240000000,  0.250000000000000,  0.612753960000000 ]    mass: 144.242000  - symbol: Nd # 22    coordinates: [  0.074463760000000,  0.750000000000000,  0.387246040000000 ]    mass: 144.242000  - symbol: Nd # 23    coordinates: [  0.425536240000000,  0.250000000000000,  0.887246040000000 ]    mass: 144.242000  - symbol: Nd # 24    coordinates: [  0.574463760000000,  0.750000000000000,  0.112753960000000 ]    mass: 144.242000  - symbol: Nd # 25    coordinates: [  0.582012860000000,  0.750000000000000,  0.610472340000000 ]    mass: 144.242000  - symbol: Nd # 26    coordinates: [  0.417987140000000,  0.250000000000000,  0.389527660000000 ]    mass: 144.242000  - symbol: Nd # 27    coordinates: [  0.082012860000000,  0.750000000000000,  0.889527660000000 ]    mass: 144.242000  - symbol: Nd # 28    coordinates: [  0.917987140000000,  0.250000000000000,  0.110472340000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.094882914872068,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.278014112941621,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080456437609297 ] # c*unit_cell:  lattice:  - [    10.539305219999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.596939700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.429086220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.930968620000000,  0.250000000000000,  0.922636520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.069031380000000,  0.750000000000000,  0.077363480000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.430968620000000,  0.250000000000000,  0.577363480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.569031380000000,  0.750000000000000,  0.422636520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.013061870000000,  0.250000000000000,  0.282282580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.986938130000000,  0.750000000000000,  0.717717420000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.513061870000000,  0.250000000000000,  0.217717420000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.486938130000000,  0.750000000000000,  0.782282580000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.623991150000000,  0.250000000000000,  0.983039310000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.376008850000000,  0.750000000000000,  0.016960690000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.123991150000000,  0.250000000000000,  0.516960690000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.876008850000000,  0.750000000000000,  0.483039310000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.786916840000000,  0.750000000000000,  0.171949050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.213083160000000,  0.250000000000000,  0.828050950000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.286916840000000,  0.750000000000000,  0.328050950000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.713083160000000,  0.250000000000000,  0.671949050000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Ba # 17    coordinates: [  0.250109320000000,  0.750000000000000,  0.647927530000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.749890680000000,  0.250000000000000,  0.352072470000000 ]    mass: 137.327000    reduced_to: 18  - symbol: Ba # 19    coordinates: [  0.750109320000000,  0.750000000000000,  0.852072470000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 20    coordinates: [  0.249890680000000,  0.250000000000000,  0.147927530000000 ]    mass: 137.327000    reduced_to: 20  - symbol: Nd # 21    coordinates: [  0.925536240000000,  0.250000000000000,  0.612753960000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 22    coordinates: [  0.074463760000000,  0.750000000000000,  0.387246040000000 ]    mass: 144.242000    reduced_to: 22  - symbol: Nd # 23    coordinates: [  0.425536240000000,  0.250000000000000,  0.887246040000000 ]    mass: 144.242000    reduced_to: 23  - symbol: Nd # 24    coordinates: [  0.574463760000000,  0.750000000000000,  0.112753960000000 ]    mass: 144.242000    reduced_to: 24  - symbol: Nd # 25    coordinates: [  0.582012860000000,  0.750000000000000,  0.610472340000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 26    coordinates: [  0.417987140000000,  0.250000000000000,  0.389527660000000 ]    mass: 144.242000    reduced_to: 26  - symbol: Nd # 27    coordinates: [  0.082012860000000,  0.750000000000000,  0.889527660000000 ]    mass: 144.242000    reduced_to: 27  - symbol: Nd # 28    coordinates: [  0.917987140000000,  0.250000000000000,  0.110472340000000 ]    mass: 144.242000    reduced_to: 28supercell:  lattice:  - [    10.539305219999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.790819100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.429086220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.930968620000000,  0.083333333333333,  0.922636520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.930968620000000,  0.416666666666667,  0.922636520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.930968620000000,  0.750000000000000,  0.922636520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.069031380000000,  0.250000000000000,  0.077363480000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.069031380000000,  0.583333333333333,  0.077363480000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 6    coordinates: [  0.069031380000000,  0.916666666666667,  0.077363480000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.430968620000000,  0.083333333333333,  0.577363480000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.430968620000000,  0.416666666666667,  0.577363480000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.430968620000000,  0.750000000000000,  0.577363480000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.569031380000000,  0.250000000000000,  0.422636520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.569031380000000,  0.583333333333333,  0.422636520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.569031380000000,  0.916666666666667,  0.422636520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.013061870000000,  0.083333333333333,  0.282282580000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.013061870000000,  0.416666666666667,  0.282282580000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.013061870000000,  0.750000000000000,  0.282282580000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.986938130000000,  0.250000000000000,  0.717717420000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.986938130000000,  0.583333333333333,  0.717717420000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.986938130000000,  0.916666666666667,  0.717717420000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.513061870000000,  0.083333333333333,  0.217717420000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.513061870000000,  0.416666666666667,  0.217717420000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.513061870000000,  0.750000000000000,  0.217717420000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.486938130000000,  0.250000000000000,  0.782282580000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.486938130000000,  0.583333333333333,  0.782282580000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.486938130000000,  0.916666666666667,  0.782282580000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.623991150000000,  0.083333333333333,  0.983039310000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.623991150000000,  0.416666666666667,  0.983039310000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.623991150000000,  0.750000000000000,  0.983039310000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.376008850000000,  0.250000000000000,  0.016960690000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.376008850000000,  0.583333333333333,  0.016960690000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.376008850000000,  0.916666666666667,  0.016960690000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.123991150000000,  0.083333333333333,  0.516960690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.123991150000000,  0.416666666666667,  0.516960690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.123991150000000,  0.750000000000000,  0.516960690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.876008850000000,  0.250000000000000,  0.483039310000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.876008850000000,  0.583333333333333,  0.483039310000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 36    coordinates: [  0.876008850000000,  0.916666666666667,  0.483039310000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.786916840000000,  0.250000000000000,  0.171949050000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.786916840000000,  0.583333333333333,  0.171949050000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.786916840000000,  0.916666666666667,  0.171949050000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.213083160000000,  0.083333333333333,  0.828050950000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.213083160000000,  0.416666666666667,  0.828050950000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.213083160000000,  0.750000000000000,  0.828050950000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.286916840000000,  0.250000000000000,  0.328050950000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.286916840000000,  0.583333333333333,  0.328050950000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.286916840000000,  0.916666666666667,  0.328050950000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.713083160000000,  0.083333333333333,  0.671949050000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.713083160000000,  0.416666666666667,  0.671949050000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.713083160000000,  0.750000000000000,  0.671949050000000 ]    mass: 15.999400    reduced_to: 46  - symbol: Ba # 49    coordinates: [  0.250109320000000,  0.250000000000000,  0.647927530000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 50    coordinates: [  0.250109320000000,  0.583333333333333,  0.647927530000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 51    coordinates: [  0.250109320000000,  0.916666666666667,  0.647927530000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 52    coordinates: [  0.749890680000000,  0.083333333333333,  0.352072470000000 ]    mass: 137.327000    reduced_to: 52  - symbol: Ba # 53    coordinates: [  0.749890680000000,  0.416666666666667,  0.352072470000000 ]    mass: 137.327000    reduced_to: 52  - symbol: Ba # 54    coordinates: [  0.749890680000000,  0.750000000000000,  0.352072470000000 ]    mass: 137.327000    reduced_to: 52  - symbol: Ba # 55    coordinates: [  0.750109320000000,  0.250000000000000,  0.852072470000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 56    coordinates: [  0.750109320000000,  0.583333333333333,  0.852072470000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 57    coordinates: [  0.750109320000000,  0.916666666666667,  0.852072470000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 58    coordinates: [  0.249890680000000,  0.083333333333333,  0.147927530000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 59    coordinates: [  0.249890680000000,  0.416666666666667,  0.147927530000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 60    coordinates: [  0.249890680000000,  0.750000000000000,  0.147927530000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Nd # 61    coordinates: [  0.925536240000000,  0.083333333333333,  0.612753960000000 ]    mass: 144.242000    reduced_to: 61  - symbol: Nd # 62    coordinates: [  0.925536240000000,  0.416666666666667,  0.612753960000000 ]    mass: 144.242000    reduced_to: 61  - symbol: Nd # 63    coordinates: [  0.925536240000000,  0.750000000000000,  0.612753960000000 ]    mass: 144.242000    reduced_to: 61  - symbol: Nd # 64    coordinates: [  0.074463760000000,  0.250000000000000,  0.387246040000000 ]    mass: 144.242000    reduced_to: 64  - symbol: Nd # 65    coordinates: [  0.074463760000000,  0.583333333333333,  0.387246040000000 ]    mass: 144.242000    reduced_to: 64  - symbol: Nd # 66    coordinates: [  0.074463760000000,  0.916666666666667,  0.387246040000000 ]    mass: 144.242000    reduced_to: 64  - symbol: Nd # 67    coordinates: [  0.425536240000000,  0.083333333333333,  0.887246040000000 ]    mass: 144.242000    reduced_to: 67  - symbol: Nd # 68    coordinates: [  0.425536240000000,  0.416666666666667,  0.887246040000000 ]    mass: 144.242000    reduced_to: 67  - symbol: Nd # 69    coordinates: [  0.425536240000000,  0.750000000000000,  0.887246040000000 ]    mass: 144.242000    reduced_to: 67  - symbol: Nd # 70    coordinates: [  0.574463760000000,  0.250000000000000,  0.112753960000000 ]    mass: 144.242000    reduced_to: 70  - symbol: Nd # 71    coordinates: [  0.574463760000000,  0.583333333333333,  0.112753960000000 ]    mass: 144.242000    reduced_to: 70  - symbol: Nd # 72    coordinates: [  0.574463760000000,  0.916666666666667,  0.112753960000000 ]    mass: 144.242000    reduced_to: 70  - symbol: Nd # 73    coordinates: [  0.582012860000000,  0.250000000000000,  0.610472340000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 74    coordinates: [  0.582012860000000,  0.583333333333333,  0.610472340000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 75    coordinates: [  0.582012860000000,  0.916666666666667,  0.610472340000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 76    coordinates: [  0.417987140000000,  0.083333333333333,  0.389527660000000 ]    mass: 144.242000    reduced_to: 76  - symbol: Nd # 77    coordinates: [  0.417987140000000,  0.416666666666667,  0.389527660000000 ]    mass: 144.242000    reduced_to: 76  - symbol: Nd # 78    coordinates: [  0.417987140000000,  0.750000000000000,  0.389527660000000 ]    mass: 144.242000    reduced_to: 76  - symbol: Nd # 79    coordinates: [  0.082012860000000,  0.250000000000000,  0.889527660000000 ]    mass: 144.242000    reduced_to: 79  - symbol: Nd # 80    coordinates: [  0.082012860000000,  0.583333333333333,  0.889527660000000 ]    mass: 144.242000    reduced_to: 79  - symbol: Nd # 81    coordinates: [  0.082012860000000,  0.916666666666667,  0.889527660000000 ]    mass: 144.242000    reduced_to: 79  - symbol: Nd # 82    coordinates: [  0.917987140000000,  0.083333333333333,  0.110472340000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 83    coordinates: [  0.917987140000000,  0.416666666666667,  0.110472340000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 84    coordinates: [  0.917987140000000,  0.750000000000000,  0.110472340000000 ]    mass: 144.242000    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.530905410000000,  0.000000000000000, -0.048319350000000 ]  - [  0.000000000000000, -2.845409070000000,  0.000000000000000 ]  - [  0.099445930000000,  0.000000000000000, -2.595049950000000 ]- # 2 (O)  - [ -2.530905410000000,  0.000000000000000, -0.048319350000000 ]  - [  0.000000000000000, -2.845409070000000,  0.000000000000000 ]  - [  0.099445930000000,  0.000000000000000, -2.595049950000000 ]- # 3 (O)  - [ -2.530905410000000,  0.000000000000000,  0.048319350000000 ]  - [  0.000000000000000, -2.845409070000000,  0.000000000000000 ]  - [ -0.099445930000000,  0.000000000000000, -2.595049950000000 ]- # 4 (O)  - [ -2.530905410000000,  0.000000000000000,  0.048319350000000 ]  - [  0.000000000000000, -2.845409070000000,  0.000000000000000 ]  - [ -0.099445930000000,  0.000000000000000, -2.595049950000000 ]- # 5 (O)  - [ -2.151023130000000,  0.000000000000000, -0.413843480000000 ]  - [  0.000000000000000, -2.746241710000000,  0.000000000000000 ]  - [ -0.562985630000000,  0.000000000000000, -3.179093020000000 ]- # 6 (O)  - [ -2.151023130000000,  0.000000000000000, -0.413843480000000 ]  - [  0.000000000000000, -2.746241710000000,  0.000000000000000 ]  - [ -0.562985630000000,  0.000000000000000, -3.179093020000001 ]- # 7 (O)  - [ -2.151023130000000,  0.000000000000000,  0.413843480000000 ]  - [  0.000000000000000, -2.746241710000000,  0.000000000000000 ]  - [  0.562985630000000,  0.000000000000000, -3.179093020000001 ]- # 8 (O)  - [ -2.151023130000000,  0.000000000000000,  0.413843480000000 ]  - [  0.000000000000000, -2.746241710000000,  0.000000000000000 ]  - [  0.562985630000000,  0.000000000000000, -3.179093020000001 ]- # 9 (O)  - [ -2.496726510000000,  0.000000000000000,  0.073523880000000 ]  - [  0.000000000000000, -2.786356480000000,  0.000000000000000 ]  - [  0.050972490000000,  0.000000000000000, -2.642189370000000 ]- # 10 (O)  - [ -2.496726510000000,  0.000000000000000,  0.073523880000000 ]  - [  0.000000000000000, -2.786356480000000,  0.000000000000000 ]  - [  0.050972490000000,  0.000000000000000, -2.642189370000000 ]- # 11 (O)  - [ -2.496726510000000,  0.000000000000000, -0.073523880000000 ]  - [  0.000000000000000, -2.786356480000000,  0.000000000000000 ]  - [ -0.050972490000000,  0.000000000000000, -2.642189370000000 ]- # 12 (O)  - [ -2.496726510000000,  0.000000000000000, -0.073523880000000 ]  - [  0.000000000000000, -2.786356480000000,  0.000000000000000 ]  - [ -0.050972490000000,  0.000000000000000, -2.642189370000000 ]- # 13 (O)  - [ -3.051255050000000,  0.000000000000000,  0.086043700000000 ]  - [  0.000000000000000, -2.858065090000000,  0.000000000000000 ]  - [  0.084294660000000,  0.000000000000000, -2.171529450000000 ]- # 14 (O)  - [ -3.051255050000001,  0.000000000000000,  0.086043700000000 ]  - [  0.000000000000000, -2.858065090000000,  0.000000000000000 ]  - [  0.084294660000000,  0.000000000000000, -2.171529450000000 ]- # 15 (O)  - [ -3.051255050000001,  0.000000000000000, -0.086043700000000 ]  - [  0.000000000000000, -2.858065090000000,  0.000000000000000 ]  - [ -0.084294660000000,  0.000000000000000, -2.171529450000000 ]- # 16 (O)  - [ -3.051255050000001,  0.000000000000000, -0.086043700000000 ]  - [  0.000000000000000, -2.858065090000000,  0.000000000000000 ]  - [ -0.084294660000000,  0.000000000000000, -2.171529450000000 ]- # 17 (Ba)  - [  2.811536690000000,  0.000000000000000,  0.091624790000000 ]  - [  0.000000000000000,  2.584453870000000,  0.000000000000000 ]  - [  0.029642110000000,  0.000000000000000,  2.590593820000000 ]- # 18 (Ba)  - [  2.811536690000000,  0.000000000000000,  0.091624790000000 ]  - [  0.000000000000000,  2.584453870000000,  0.000000000000000 ]  - [  0.029642110000000,  0.000000000000000,  2.590593820000000 ]- # 19 (Ba)  - [  2.811536690000000,  0.000000000000000, -0.091624790000000 ]  - [  0.000000000000000,  2.584453870000000,  0.000000000000000 ]  - [ -0.029642110000000,  0.000000000000000,  2.590593820000000 ]- # 20 (Ba)  - [  2.811536690000000,  0.000000000000000, -0.091624790000000 ]  - [  0.000000000000000,  2.584453870000000,  0.000000000000000 ]  - [ -0.029642110000000,  0.000000000000000,  2.590593820000000 ]- # 21 (Nd)  - [  3.760701240000000,  0.000000000000000, -0.241736140000000 ]  - [  0.000000000000000,  4.454715110000000,  0.000000000000000 ]  - [ -0.125988740000000,  0.000000000000000,  3.765883770000000 ]- # 22 (Nd)  - [  3.760701240000001,  0.000000000000000, -0.241736140000000 ]  - [  0.000000000000000,  4.454715110000000,  0.000000000000000 ]  - [ -0.125988740000000,  0.000000000000000,  3.765883770000001 ]- # 23 (Nd)  - [  3.760701240000001,  0.000000000000000,  0.241736140000000 ]  - [  0.000000000000000,  4.454715110000000,  0.000000000000000 ]  - [  0.125988740000000,  0.000000000000000,  3.765883770000001 ]- # 24 (Nd)  - [  3.760701240000001,  0.000000000000000,  0.241736140000000 ]  - [  0.000000000000000,  4.454715110000000,  0.000000000000000 ]  - [  0.125988740000000,  0.000000000000000,  3.765883770000001 ]- # 25 (Nd)  - [  3.657672180000000,  0.000000000000000,  0.209408910000000 ]  - [  0.000000000000000,  4.196903370000000,  0.000000000000000 ]  - [  0.139472740000000,  0.000000000000000,  4.231384220000000 ]- # 26 (Nd)  - [  3.657672180000001,  0.000000000000000,  0.209408910000000 ]  - [  0.000000000000000,  4.196903370000000,  0.000000000000000 ]  - [  0.139472740000000,  0.000000000000000,  4.231384220000000 ]- # 27 (Nd)  - [  3.657672180000001,  0.000000000000000, -0.209408910000000 ]  - [  0.000000000000000,  4.196903370000000,  0.000000000000000 ]  - [ -0.139472740000000,  0.000000000000000,  4.231384220000000 ]- # 28 (Nd)  - [  3.657672180000001,  0.000000000000000, -0.209408910000000 ]  - [  0.000000000000000,  4.196903370000000,  0.000000000000000 ]  - [ -0.139472740000000,  0.000000000000000,  4.231384220000000 ]dielectric_constant:  - [  4.532360500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.736022470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.614707990000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0624689100000000,  0.0000000000000000,  0.0032819400000000 ]  - [  -0.0049665800000000,  0.0005396700000000, -0.0001980100000000 ]  - [  -0.0049665800000000, -0.0005396700000000, -0.0001980100000000 ]  - [  -0.0003838200000000,  0.0053714200000000,  0.0079703100000000 ]  - [  -0.0004671800000000,  0.0000000000000000,  0.0006260000000000 ]  - [  -0.0003838200000000, -0.0053714200000000,  0.0079703100000000 ]  - 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[  -0.0086747800000000,  0.0000000000000000, -0.0020011000000000 ]  - [  -0.0044117600000000,  0.0008438100000000, -0.0008418600000000 ]  - [  -0.0044117600000000, -0.0008438100000000, -0.0008418600000000 ]  - [  -0.0023697900000000,  0.0022723200000000,  0.0028133300000000 ]  - [  -0.0005364200000000,  0.0000000000000000,  0.0008776000000000 ]  - [  -0.0023697900000000, -0.0022723200000000,  0.0028133300000000 ]  - [  -0.0014046000000000,  0.0004743700000000, -0.0018921800000000 ]  - [  -0.0009155900000000,  0.0000000000000000, -0.0003546900000000 ]  - [  -0.0014046000000000, -0.0004743700000000, -0.0018921800000000 ]  - [  -0.0010857000000000,  0.0000000000000000,  0.0002562600000000 ]  - [  -0.0010370600000000,  0.0001140200000000,  0.0002128400000000 ]  - [  -0.0010370600000000, -0.0001140200000000,  0.0002128400000000 ]  - [   0.0132702300000000, -0.0016131900000000,  0.0030460200000000 ]  - [   0.0027885500000000,  0.0000000000000000, -0.0007488500000000 ]  - [   0.0132702300000000,  0.0016131900000000,  0.0030460200000000 ]  - [   0.0138716300000000,  0.0000000000000000, -0.0017425500000000 ]  - [   0.0024994600000000, -0.0003090400000000, -0.0005892400000000 ]  - [   0.0024994600000000,  0.0003090400000000, -0.0005892400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0621938300000000,  0.0000000000000000, -0.0029270800000000 ]  - [   0.0051872100000000, -0.0005553200000000, -0.0000117400000000 ]  - [   0.0051872100000000,  0.0005553200000000, -0.0000117400000000 ]  - [   0.0001032400000000, -0.0053603200000000, -0.0076992400000000 ]  - [   0.0002318300000000,  0.0000000000000000, -0.0003851800000000 ]  - [   0.0001032400000000,  0.0053603200000000, -0.0076992400000000 ]  - [  -0.0010673100000000,  0.0000000000000000,  0.0002079800000000 ]  - [  -0.0010670800000000,  0.0001601400000000,  0.0002146100000000 ]  - [  -0.0010670800000000, -0.0001601400000000,  0.0002146100000000 ]  - [  -0.0003812800000000,  0.0001437800000000, -0.0003766900000000 ]  - [  -0.0002866400000000,  0.0000000000000000, -0.0002528900000000 ]  - [  -0.0003812800000000, -0.0001437800000000, -0.0003766900000000 ]  - [   0.0023146500000000,  0.0000000000000000,  0.0042755800000000 ]  - [  -0.0000065300000000, -0.0000486300000000, -0.0004522000000000 ]  - [  -0.0000065300000000,  0.0000486300000000, -0.0004522000000000 ]  - [   0.0045374500000000, -0.0007113200000000,  0.0034342000000000 ]  - [   0.0013958400000000,  0.0000000000000000,  0.0003674100000000 ]  - [   0.0045374500000000,  0.0007113200000000,  0.0034342000000000 ]  - [  -0.0013082500000000,  0.0000000000000000,  0.0006175000000000 ]  - [  -0.0011569100000000,  0.0005165100000000,  0.0003805000000000 ]  - [  -0.0011569100000000, -0.0005165100000000,  0.0003805000000000 ]  - [  -0.0029909900000000,  0.0001253500000000,  0.0000261200000000 ]  - [  -0.0009078000000000,  0.0000000000000000,  0.0006218800000000 ]  - [  -0.0029909900000000, -0.0001253500000000,  0.0000261200000000 ]  - [  -0.0116124400000000,  0.0000000000000000,  0.0032339200000000 ]  - [  -0.0019875000000000,  0.0019648400000000,  0.0017147200000000 ]  - [  -0.0019875000000000, -0.0019648400000000,  0.0017147200000000 ]  - [  -0.0026055100000000,  0.0003935700000000, -0.0005073600000000 ]  - [  -0.0013050500000000,  0.0000000000000000, -0.0002751000000000 ]  - [  -0.0026055100000000, -0.0003935700000000, -0.0005073600000000 ]  - [   0.0005724200000000,  0.0000000000000000,  0.0004600700000000 ]  - [   0.0005192900000000,  0.0001616700000000,  0.0003074600000000 ]  - [   0.0005192900000000, -0.0001616700000000,  0.0003074600000000 ]  - [   0.0005219600000000,  0.0001795300000000,  0.0003695800000000 ]  - [   0.0005963300000000,  0.0000000000000000,  0.0002760300000000 ]  - [   0.0005219600000000, -0.0001795300000000,  0.0003695800000000 ]  - [   0.0008117300000000,  0.0008617100000000,  0.0010778400000000 ]  - [   0.0009242300000000,  0.0000000000000000, -0.0004986200000000 ]  - [   0.0008117300000000, -0.0008617100000000,  0.0010778400000000 ]  - [  -0.0113516700000000,  0.0000000000000000,  0.0045536300000000 ]  - [  -0.0059761000000000, -0.0067537000000000,  0.0033660300000000 ]  - [  -0.0059761000000000,  0.0067537000000000,  0.0033660300000000 ]  - [  -0.0003977700000000,  0.0000582100000000, -0.0002109300000000 ]  - [  -0.0004496100000000,  0.0000000000000000, -0.0000894100000000 ]  - [  -0.0003977700000000, -0.0000582100000000, -0.0002109300000000 ]  - [  -0.0005794200000000,  0.0000000000000000, -0.0039224300000000 ]  - [   0.0003003200000000,  0.0017328500000000, -0.0028817800000000 ]  - [   0.0003003200000000, -0.0017328500000000, -0.0028817800000000 ]  - [   0.0009578800000000,  0.0002867100000000, -0.0019375400000000 ]  - [   0.0003088500000000,  0.0000000000000000, -0.0013207500000000 ]  - [   0.0009578800000000, -0.0002867100000000, -0.0019375400000000 ]  - [  -0.0001098600000000,  0.0000000000000000, -0.0000693400000000 ]  - [  -0.0003019000000000, -0.0002634700000000,  0.0000978900000000 ]  - [  -0.0003019000000000,  0.0002634700000000,  0.0000978900000000 ]  - [  -0.0047106800000000, -0.0007838700000000,  0.0002113100000000 ]  - [  -0.0011615200000000,  0.0000000000000000, -0.0002368100000000 ]  - [  -0.0047106800000000,  0.0007838700000000,  0.0002113100000000 ]  - [   0.0024102700000000,  0.0000000000000000,  0.0019861300000000 ]  - [   0.0012388200000000,  0.0004989500000000,  0.0006783600000000 ]  - [   0.0012388200000000, -0.0004989500000000,  0.0006783600000000 ]  - [  -0.0034204800000000,  0.0000000000000000,  0.0007067200000000 ]  - [  -0.0020274200000000,  0.0001603200000000, -0.0001041400000000 ]  - [  -0.0020274200000000, -0.0001603200000000, -0.0001041400000000 ]  - [  -0.0004537100000000, -0.0009270300000000, -0.0002423700000000 ]  - [  -0.0001539000000000,  0.0000000000000000, -0.0000390600000000 ]  - [  -0.0004537100000000,  0.0009270300000000, -0.0002423700000000 ]  - [   0.0086157100000000,  0.0000000000000000,  0.0017050600000000 ]  - [   0.0043619000000000, -0.0008521500000000,  0.0005435300000000 ]  - [   0.0043619000000000,  0.0008521500000000,  0.0005435300000000 ]  - [   0.0024119700000000, -0.0022848900000000, -0.0025519700000000 ]  - 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