# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea9d1450-b425-47eb-90a4-5627bcf48484/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 Ba4W(N2Cl)2 / P2_1/m (11) / materials id 570453](https://mdr.nims.go.jp/datasets/45a0a666-dc4f-4e89-a899-791dd6f266a2)

## 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_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.450984540000000,     0.000000000000000,    -0.008638900000000 ] # a  - [     0.000000000000000,     6.139950470000000,     0.000000000000000 ] # b  - [    -1.662650400000000,     0.000000000000000,    10.625484159999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.713189220000000,  0.250000000000000,  0.292790960000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.997207650000000,  0.250000000000000,  0.627927320000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.554646610000000,  0.250000000000000,  0.623083970000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.184530700000000,  0.250000000000000,  0.088933260000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.002792350000000,  0.750000000000000,  0.372072680000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.445353390000000,  0.750000000000000,  0.376916030000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.815469300000000,  0.750000000000000,  0.911066740000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.286810780000000,  0.750000000000000,  0.707209040000000 ]    mass: 137.327000  - symbol: W  # 9    coordinates: [  0.228896530000000,  0.250000000000000,  0.399224870000000 ]    mass: 183.840000  - symbol: W  # 10    coordinates: [  0.771103470000000,  0.750000000000000,  0.600775130000000 ]    mass: 183.840000  - symbol: N  # 11    coordinates: [  0.964785220000000,  0.750000000000000,  0.710989010000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.753919690000000,  0.998678170000000,  0.497791360000000 ]    mass: 14.006700  - symbol: N  # 13    coordinates: [  0.246080310000000,  0.498678170000000,  0.502208640000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.246080310000000,  0.001321830000000,  0.502208640000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.389998310000000,  0.250000000000000,  0.297607030000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.035214780000000,  0.250000000000000,  0.289010990000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.753919690000000,  0.501321830000000,  0.497791360000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.610001690000000,  0.750000000000000,  0.702392970000000 ]    mass: 14.006700  - symbol: Cl # 19    coordinates: [  0.675981400000000,  0.750000000000000,  0.167498620000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.324018600000000,  0.250000000000000,  0.832501380000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.156649490000000,  0.750000000000000,  0.103785190000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.843350510000000,  0.250000000000000,  0.896214810000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.118348338929514,     0.000000000000000,     0.018518865596849 ] # a*  - [     0.000000000000000,     0.162867763329042,     0.000000000000000 ] # b*  - [     0.000096221447398,     0.000000000000000,     0.094128415003727 ] # c*unit_cell:  lattice:  - [     8.450984540000000,     0.000000000000000,    -0.008638900000000 ] # a  - [     0.000000000000000,     6.139950470000000,     0.000000000000000 ] # b  - [    -1.662650400000000,     0.000000000000000,    10.625484159999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.713189220000000,  0.250000000000000,  0.292790960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.997207650000000,  0.250000000000000,  0.627927320000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.554646610000000,  0.250000000000000,  0.623083970000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.184530700000000,  0.250000000000000,  0.088933260000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.002792350000000,  0.750000000000000,  0.372072680000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.445353390000000,  0.750000000000000,  0.376916030000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.815469300000000,  0.750000000000000,  0.911066740000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.286810780000000,  0.750000000000000,  0.707209040000000 ]    mass: 137.327000    reduced_to: 8  - symbol: W  # 9    coordinates: [  0.228896530000000,  0.250000000000000,  0.399224870000000 ]    mass: 183.840000    reduced_to: 9  - symbol: W  # 10    coordinates: [  0.771103470000000,  0.750000000000000,  0.600775130000000 ]    mass: 183.840000    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.964785220000000,  0.750000000000000,  0.710989010000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.753919690000000,  0.998678170000000,  0.497791360000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.246080310000000,  0.498678170000000,  0.502208640000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.246080310000000,  0.001321830000000,  0.502208640000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 15    coordinates: [  0.389998310000000,  0.250000000000000,  0.297607030000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.035214780000000,  0.250000000000000,  0.289010990000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.753919690000000,  0.501321830000000,  0.497791360000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.610001690000000,  0.750000000000000,  0.702392970000000 ]    mass: 14.006700    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.675981400000000,  0.750000000000000,  0.167498620000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.324018600000000,  0.250000000000000,  0.832501380000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.156649490000000,  0.750000000000000,  0.103785190000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.843350510000000,  0.250000000000000,  0.896214810000000 ]    mass: 35.453000    reduced_to: 22supercell:  lattice:  - [    16.901969080000001,     0.000000000000000,    -0.017277800000000 ] # a  - [     0.000000000000000,    12.279900939999999,     0.000000000000000 ] # b  - [    -1.662650400000000,     0.000000000000000,    10.625484159999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.356594610000000,  0.125000000000000,  0.292790960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.856594610000000,  0.125000000000000,  0.292790960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.356594610000000,  0.625000000000000,  0.292790960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.856594610000000,  0.625000000000000,  0.292790960000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.498603825000000,  0.125000000000000,  0.627927320000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.998603825000000,  0.125000000000000,  0.627927320000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.498603825000000,  0.625000000000000,  0.627927320000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 8    coordinates: [  0.998603825000000,  0.625000000000000,  0.627927320000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 9    coordinates: [  0.277323305000000,  0.125000000000000,  0.623083970000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.777323305000000,  0.125000000000000,  0.623083970000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.277323305000000,  0.625000000000000,  0.623083970000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 12    coordinates: [  0.777323305000000,  0.625000000000000,  0.623083970000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 13    coordinates: [  0.092265350000000,  0.125000000000000,  0.088933260000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.592265350000000,  0.125000000000000,  0.088933260000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.092265350000000,  0.625000000000000,  0.088933260000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 16    coordinates: [  0.592265350000000,  0.625000000000000,  0.088933260000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 17    coordinates: [  0.001396175000000,  0.375000000000000,  0.372072680000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.501396175000000,  0.375000000000000,  0.372072680000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 19    coordinates: [  0.001396175000000,  0.875000000000000,  0.372072680000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 20    coordinates: [  0.501396175000000,  0.875000000000000,  0.372072680000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 21    coordinates: [  0.222676695000000,  0.375000000000000,  0.376916030000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.722676695000000,  0.375000000000000,  0.376916030000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 23    coordinates: [  0.222676695000000,  0.875000000000000,  0.376916030000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 24    coordinates: [  0.722676695000000,  0.875000000000000,  0.376916030000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 25    coordinates: [  0.407734650000000,  0.375000000000000,  0.911066740000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 26    coordinates: [  0.907734650000000,  0.375000000000000,  0.911066740000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 27    coordinates: [  0.407734650000000,  0.875000000000000,  0.911066740000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 28    coordinates: [  0.907734650000000,  0.875000000000000,  0.911066740000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 29    coordinates: [  0.143405390000000,  0.375000000000000,  0.707209040000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.643405390000000,  0.375000000000000,  0.707209040000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 31    coordinates: [  0.143405390000000,  0.875000000000000,  0.707209040000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 32    coordinates: [  0.643405390000000,  0.875000000000000,  0.707209040000000 ]    mass: 137.327000    reduced_to: 29  - symbol: W  # 33    coordinates: [  0.114448265000000,  0.125000000000000,  0.399224870000000 ]    mass: 183.840000    reduced_to: 33  - symbol: W  # 34    coordinates: [  0.614448265000000,  0.125000000000000,  0.399224870000000 ]    mass: 183.840000    reduced_to: 33  - symbol: W  # 35    coordinates: [  0.114448265000000,  0.625000000000000,  0.399224870000000 ]    mass: 183.840000    reduced_to: 33  - symbol: W  # 36    coordinates: [  0.614448265000000,  0.625000000000000,  0.399224870000000 ]    mass: 183.840000    reduced_to: 33  - symbol: W  # 37    coordinates: [  0.385551735000000,  0.375000000000000,  0.600775130000000 ]    mass: 183.840000    reduced_to: 37  - symbol: W  # 38    coordinates: [  0.885551735000000,  0.375000000000000,  0.600775130000000 ]    mass: 183.840000    reduced_to: 37  - symbol: W  # 39    coordinates: [  0.385551735000000,  0.875000000000000,  0.600775130000000 ]    mass: 183.840000    reduced_to: 37  - symbol: W  # 40    coordinates: [  0.885551735000000,  0.875000000000000,  0.600775130000000 ]    mass: 183.840000    reduced_to: 37  - symbol: N  # 41    coordinates: [  0.482392610000000,  0.375000000000000,  0.710989010000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.982392610000000,  0.375000000000000,  0.710989010000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 43    coordinates: [  0.482392610000000,  0.875000000000000,  0.710989010000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 44    coordinates: [  0.982392610000000,  0.875000000000000,  0.710989010000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 45    coordinates: [  0.376959845000000,  0.499339085000000,  0.497791360000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 46    coordinates: [  0.876959845000000,  0.499339085000000,  0.497791360000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 47    coordinates: [  0.376959845000000,  0.999339085000000,  0.497791360000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 48    coordinates: [  0.876959845000000,  0.999339085000000,  0.497791360000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 49    coordinates: [  0.123040155000000,  0.249339085000000,  0.502208640000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.623040155000000,  0.249339085000000,  0.502208640000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.123040155000000,  0.749339085000000,  0.502208640000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 52    coordinates: [  0.623040155000000,  0.749339085000000,  0.502208640000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 53    coordinates: [  0.123040155000000,  0.000660915000000,  0.502208640000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 54    coordinates: [  0.623040155000000,  0.000660915000000,  0.502208640000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 55    coordinates: [  0.123040155000000,  0.500660915000000,  0.502208640000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 56    coordinates: [  0.623040155000000,  0.500660915000000,  0.502208640000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 57    coordinates: [  0.194999155000000,  0.125000000000000,  0.297607030000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 58    coordinates: [  0.694999155000000,  0.125000000000000,  0.297607030000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 59    coordinates: [  0.194999155000000,  0.625000000000000,  0.297607030000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 60    coordinates: [  0.694999155000000,  0.625000000000000,  0.297607030000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 61    coordinates: [  0.017607390000000,  0.125000000000000,  0.289010990000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 62    coordinates: [  0.517607390000000,  0.125000000000000,  0.289010990000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 63    coordinates: [  0.017607390000000,  0.625000000000000,  0.289010990000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 64    coordinates: [  0.517607390000000,  0.625000000000000,  0.289010990000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 65    coordinates: [  0.376959845000000,  0.250660915000000,  0.497791360000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 66    coordinates: [  0.876959845000000,  0.250660915000000,  0.497791360000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 67    coordinates: [  0.376959845000000,  0.750660915000000,  0.497791360000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 68    coordinates: [  0.876959845000000,  0.750660915000000,  0.497791360000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 69    coordinates: [  0.305000845000000,  0.375000000000000,  0.702392970000000 ]    mass: 14.006700    reduced_to: 69  - symbol: N  # 70    coordinates: [  0.805000845000000,  0.375000000000000,  0.702392970000000 ]    mass: 14.006700    reduced_to: 69  - symbol: N  # 71    coordinates: [  0.305000845000000,  0.875000000000000,  0.702392970000000 ]    mass: 14.006700    reduced_to: 69  - symbol: N  # 72    coordinates: [  0.805000845000000,  0.875000000000000,  0.702392970000000 ]    mass: 14.006700    reduced_to: 69  - symbol: Cl # 73    coordinates: [  0.337990700000000,  0.375000000000000,  0.167498620000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.837990700000000,  0.375000000000000,  0.167498620000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.337990700000000,  0.875000000000000,  0.167498620000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 76    coordinates: [  0.837990700000000,  0.875000000000000,  0.167498620000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 77    coordinates: [  0.162009300000000,  0.125000000000000,  0.832501380000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 78    coordinates: [  0.662009300000000,  0.125000000000000,  0.832501380000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 79    coordinates: [  0.162009300000000,  0.625000000000000,  0.832501380000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 80    coordinates: [  0.662009300000000,  0.625000000000000,  0.832501380000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 81    coordinates: [  0.078324745000000,  0.375000000000000,  0.103785190000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 82    coordinates: [  0.578324745000000,  0.375000000000000,  0.103785190000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 83    coordinates: [  0.078324745000000,  0.875000000000000,  0.103785190000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 84    coordinates: [  0.578324745000000,  0.875000000000000,  0.103785190000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 85    coordinates: [  0.421675255000000,  0.125000000000000,  0.896214810000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 86    coordinates: [  0.921675255000000,  0.125000000000000,  0.896214810000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 87    coordinates: [  0.421675255000000,  0.625000000000000,  0.896214810000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 88    coordinates: [  0.921675255000000,  0.625000000000000,  0.896214810000000 ]    mass: 35.453000    reduced_to: 85born_effective_charge:- # 1 (Ba)  - [  3.595449350000000,  0.000000000000000, -0.118509750000000 ]  - [  0.000000000000000,  2.787471420000000,  0.000000000000000 ]  - [ -0.032968690000000,  0.000000000000000,  2.357174540000000 ]- # 2 (Ba)  - [  2.646035940000000,  0.000000000000000, -0.139837550000000 ]  - [  0.000000000000000,  2.729691380000000,  0.000000000000000 ]  - [ -0.278897790000000,  0.000000000000000,  1.568474770000000 ]- # 3 (Ba)  - [  2.800923990000000,  0.000000000000000,  0.124146800000000 ]  - [  0.000000000000000,  2.775064050000000,  0.000000000000000 ]  - [  0.245391450000000,  0.000000000000000,  1.500270230000000 ]- # 4 (Ba)  - [  1.681187100000000,  0.000000000000000,  0.070246480000000 ]  - [  0.000000000000000,  2.146066050000000,  0.000000000000000 ]  - [  0.098569670000000,  0.000000000000000,  4.097159990000000 ]- # 5 (Ba)  - [  2.646035940000000,  0.000000000000000, -0.139837550000000 ]  - [  0.000000000000000,  2.729691380000000,  0.000000000000000 ]  - [ -0.278897790000000,  0.000000000000000,  1.568474770000000 ]- # 6 (Ba)  - [  2.800923990000000,  0.000000000000000,  0.124146800000000 ]  - [  0.000000000000000,  2.775064050000000,  0.000000000000000 ]  - [  0.245391450000000,  0.000000000000000,  1.500270230000000 ]- # 7 (Ba)  - [  1.681187100000000,  0.000000000000000,  0.070246480000000 ]  - [  0.000000000000000,  2.146066050000000,  0.000000000000000 ]  - [  0.098569670000000,  0.000000000000000,  4.097159990000000 ]- # 8 (Ba)  - [  3.595449350000001,  0.000000000000000, -0.118509750000000 ]  - [  0.000000000000000,  2.787471420000000,  0.000000000000000 ]  - [ -0.032968690000000,  0.000000000000000,  2.357174540000000 ]- # 9 (W)  - [  2.093353310000000,  0.000000000000000,  0.087804240000000 ]  - [  0.000000000000000,  2.444941530000000,  0.000000000000000 ]  - [  0.008367410000000,  0.000000000000000,  1.693714090000000 ]- # 10 (W)  - [  2.093353310000000,  0.000000000000000,  0.087804240000000 ]  - [  0.000000000000000,  2.444941530000000,  0.000000000000000 ]  - [  0.008367410000000,  0.000000000000000,  1.693714090000000 ]- # 11 (N)  - [ -3.366452380000001,  0.000000000000000, -0.852616790000000 ]  - [  0.000000000000000, -1.328920450000000,  0.000000000000000 ]  - [ -0.276008910000000,  0.000000000000000, -2.252485890000000 ]- # 12 (N)  - [ -1.837957720000000,  0.010733450000000,  0.030208060000000 ]  - [ -0.026413790000000, -3.673328090000000,  1.170112930000000 ]  - [  0.026867360000000,  0.857441820000000, -1.777006500000000 ]- # 13 (N)  - [ -1.837957720000000, -0.010733450000000,  0.030208060000000 ]  - [  0.026413790000000, -3.673328090000000, -1.170112930000000 ]  - [  0.026867360000000, -0.857441820000000, -1.777006500000000 ]- # 14 (N)  - [ -1.837957720000000,  0.010733450000000,  0.030208060000000 ]  - [ -0.026413790000000, -3.673328090000000,  1.170112930000000 ]  - [  0.026867360000000,  0.857441820000000, -1.777006500000000 ]- # 15 (N)  - [ -3.527492820000000,  0.000000000000000,  0.701120400000000 ]  - [  0.000000000000000, -1.363826530000000,  0.000000000000000 ]  - [  0.174745760000000,  0.000000000000000, -2.163503710000000 ]- # 16 (N)  - [ -3.366452380000001,  0.000000000000000, -0.852616790000000 ]  - [  0.000000000000000, -1.328920450000000,  0.000000000000000 ]  - [ -0.276008910000000,  0.000000000000000, -2.252485890000000 ]- # 17 (N)  - [ -1.837957720000000, -0.010733450000000,  0.030208060000000 ]  - [  0.026413790000000, -3.673328090000000, -1.170112930000000 ]  - [  0.026867360000000, -0.857441820000000, -1.777006500000000 ]- # 18 (N)  - [ -3.527492820000001,  0.000000000000000,  0.701120400000000 ]  - [  0.000000000000000, -1.363826530000000,  0.000000000000000 ]  - [  0.174745760000000,  0.000000000000000, -2.163503710000000 ]- # 19 (Cl)  - [ -1.316409440000000,  0.000000000000000,  0.221126190000000 ]  - [  0.000000000000000, -1.178522680000000,  0.000000000000000 ]  - [  0.326267560000000,  0.000000000000000, -1.678231050000000 ]- # 20 (Cl)  - [ -1.316409440000000,  0.000000000000000,  0.221126190000000 ]  - [  0.000000000000000, -1.178522680000000,  0.000000000000000 ]  - [  0.326267560000000,  0.000000000000000, -1.678231050000000 ]- # 21 (Cl)  - [ -0.930679620000000,  0.000000000000000, -0.153896140000000 ]  - [  0.000000000000000, -1.665308580000000,  0.000000000000000 ]  - [ -0.319201160000000,  0.000000000000000, -1.568559940000000 ]- # 22 (Cl)  - [ -0.930679620000000,  0.000000000000000, -0.153896140000000 ]  - [  0.000000000000000, -1.665308580000000,  0.000000000000000 ]  - [ -0.319201160000000,  0.000000000000000, -1.568559940000000 ]dielectric_constant:  - [  4.498749960000000,  0.000000000000000,  0.040519370000000 ]  - [  0.000000000000000,  4.596032350000000,  0.000000000000000 ]  - [  0.040506810000000,  0.000000000000000,  4.064329710000000 ]displacements:- atom:    1  displacement:    [   0.0099999947751727,  0.0000000000000000, -0.0000102223539109 ]  forces:  - [  -0.0635345900000000,  0.0000000000000000, -0.0003689400000000 ]  - [   0.0038945700000000,  0.0000000000000000,  0.0001412400000000 ]  - [  -0.0020104300000000,  0.0000000000000000, -0.0000705800000000 ]  - [   0.0012542900000000,  0.0000000000000000,  0.0002049100000000 ]  - [  -0.0004801700000000,  0.0000000000000000,  0.0057809000000000 ]  - [   0.0020505900000000,  0.0000000000000000, -0.0008210300000000 ]  - [  -0.0009745000000000,  0.0000000000000000, -0.0001363700000000 ]  - [   0.0006454600000000,  0.0000000000000000, -0.0003403200000000 ]  - [  -0.0010609600000000,  0.0000000000000000, -0.0071052700000000 ]  - 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[   0.0014877900000000,  0.0001952100000000,  0.0003047800000000 ]  - [  -0.0018396400000000,  0.0000935000000000,  0.0000499900000000 ]  - [   0.0014877900000000, -0.0001952100000000,  0.0003047800000000 ]  - [  -0.0012550500000000,  0.0001185800000000,  0.0000406500000000 ]  - [   0.0018494700000000,  0.0000036500000000, -0.0000060300000000 ]  - [  -0.0012550500000000, -0.0001185800000000,  0.0000406500000000 ]  - [   0.0018494700000000, -0.0000036500000000, -0.0000060300000000 ]  - [  -0.0011867300000000,  0.0000000000000000,  0.0006510300000000 ]  - [  -0.0004833200000000,  0.0000000000000000, -0.0004191900000000 ]  - [  -0.0011832200000000,  0.0000000000000000,  0.0000296800000000 ]  - [  -0.0008476200000000,  0.0000000000000000, -0.0000630100000000 ]  - [   0.0023273500000000, -0.0008681900000000,  0.0014415400000000 ]  - [   0.0019333400000000,  0.0009053300000000,  0.0006549700000000 ]  - [   0.0023273500000000,  0.0008681900000000,  0.0014415400000000 ]  - [   0.0019333400000000, -0.0009053300000000,  0.0006549700000000 ]  - [  -0.0027590700000000,  0.0000000000000000, -0.0026521300000000 ]  - [  -0.0008632000000000,  0.0000000000000000, -0.0004906200000000 ]  - [  -0.0021699700000000,  0.0000000000000000, -0.0012601400000000 ]  - [  -0.0014901800000000,  0.0000000000000000, -0.0009037200000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0002470200000000, -0.0470600500000000, -0.0001304100000000 ]  - [  -0.0002482700000000, -0.0001774100000000,  0.0001195500000000 ]  - [  -0.0002484400000000,  0.0047028700000000,  0.0001222300000000 ]  - [  -0.0002478800000000,  0.0001832900000000,  0.0001200900000000 ]  - [  -0.0001732300000000, -0.0046424700000000, -0.0002924600000000 ]  - [  -0.0001652800000000, -0.0002495500000000, -0.0002779300000000 ]  - [  -0.0001683800000000,  0.0019728900000000, -0.0002779400000000 ]  - [  -0.0001682800000000,  0.0002939700000000, -0.0002776900000000 ]  - [  -0.0002950300000000, -0.0047078500000000, -0.0002855400000000 ]  - 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