# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9d1363b5-f160-4209-9743-a17de41dd178/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 TiBrN / Pmmn (59) / materials id 27849](https://mdr.nims.go.jp/datasets/af017869-66ea-4e58-af72-f59323215331)

## 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: "Pmmn"  number: 59  Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [   4,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.335755670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.927615040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.519078260000001 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.957584380000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.042415620000000 ]    mass: 14.006700  - symbol: Ti # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.913536770000000 ]    mass: 47.867000  - symbol: Ti # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.086463230000000 ]    mass: 47.867000  - symbol: Br # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.681678980000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.318321020000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.299782148013257,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.254607437291003,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.117383591214949 ] # c*unit_cell:  lattice:  - [     3.335755670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.927615040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.519078260000001 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.957584380000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.042415620000000 ]    mass: 14.006700    reduced_to: 2  - symbol: Ti # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.913536770000000 ]    mass: 47.867000    reduced_to: 3  - symbol: Ti # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.086463230000000 ]    mass: 47.867000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.681678980000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.318321020000000 ]    mass: 79.904000    reduced_to: 6supercell:  lattice:  - [    13.343022680000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.782845120000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.038156520000001 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.000000000000000,  0.333333333333333,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.250000000000000,  0.333333333333333,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 7    coordinates: [  0.500000000000000,  0.333333333333333,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.750000000000000,  0.333333333333333,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 9    coordinates: [  0.000000000000000,  0.666666666666667,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 10    coordinates: [  0.250000000000000,  0.666666666666667,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 11    coordinates: [  0.500000000000000,  0.666666666666667,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 12    coordinates: [  0.750000000000000,  0.666666666666667,  0.478792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.250000000000000,  0.000000000000000,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 16    coordinates: [  0.750000000000000,  0.000000000000000,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 17    coordinates: [  0.000000000000000,  0.333333333333333,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 18    coordinates: [  0.250000000000000,  0.333333333333333,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 19    coordinates: [  0.500000000000000,  0.333333333333333,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 20    coordinates: [  0.750000000000000,  0.333333333333333,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 21    coordinates: [  0.000000000000000,  0.666666666666667,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 22    coordinates: [  0.250000000000000,  0.666666666666667,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 23    coordinates: [  0.500000000000000,  0.666666666666667,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 24    coordinates: [  0.750000000000000,  0.666666666666667,  0.978792190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 25    coordinates: [  0.125000000000000,  0.166666666666667,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.375000000000000,  0.166666666666667,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.625000000000000,  0.166666666666667,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 28    coordinates: [  0.875000000000000,  0.166666666666667,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 29    coordinates: [  0.125000000000000,  0.500000000000000,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 30    coordinates: [  0.375000000000000,  0.500000000000000,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 31    coordinates: [  0.625000000000000,  0.500000000000000,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 32    coordinates: [  0.875000000000000,  0.500000000000000,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 33    coordinates: [  0.125000000000000,  0.833333333333333,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 34    coordinates: [  0.375000000000000,  0.833333333333333,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 35    coordinates: [  0.625000000000000,  0.833333333333333,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 36    coordinates: [  0.875000000000000,  0.833333333333333,  0.021207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 37    coordinates: [  0.125000000000000,  0.166666666666667,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 38    coordinates: [  0.375000000000000,  0.166666666666667,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 39    coordinates: [  0.625000000000000,  0.166666666666667,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 40    coordinates: [  0.875000000000000,  0.166666666666667,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 41    coordinates: [  0.125000000000000,  0.500000000000000,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 42    coordinates: [  0.375000000000000,  0.500000000000000,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 43    coordinates: [  0.625000000000000,  0.500000000000000,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 44    coordinates: [  0.875000000000000,  0.500000000000000,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 45    coordinates: [  0.125000000000000,  0.833333333333333,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 46    coordinates: [  0.375000000000000,  0.833333333333333,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 47    coordinates: [  0.625000000000000,  0.833333333333333,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 48    coordinates: [  0.875000000000000,  0.833333333333333,  0.521207810000000 ]    mass: 14.006700    reduced_to: 25  - symbol: Ti # 49    coordinates: [  0.000000000000000,  0.166666666666667,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 50    coordinates: [  0.250000000000000,  0.166666666666667,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 51    coordinates: [  0.500000000000000,  0.166666666666667,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 52    coordinates: [  0.750000000000000,  0.166666666666667,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 54    coordinates: [  0.250000000000000,  0.500000000000000,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 55    coordinates: [  0.500000000000000,  0.500000000000000,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 57    coordinates: [  0.000000000000000,  0.833333333333333,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 58    coordinates: [  0.250000000000000,  0.833333333333333,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 59    coordinates: [  0.500000000000000,  0.833333333333333,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 60    coordinates: [  0.750000000000000,  0.833333333333333,  0.456768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 61    coordinates: [  0.000000000000000,  0.166666666666667,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 62    coordinates: [  0.250000000000000,  0.166666666666667,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 63    coordinates: [  0.500000000000000,  0.166666666666667,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 64    coordinates: [  0.750000000000000,  0.166666666666667,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 65    coordinates: [  0.000000000000000,  0.500000000000000,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 66    coordinates: [  0.250000000000000,  0.500000000000000,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 67    coordinates: [  0.500000000000000,  0.500000000000000,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 68    coordinates: [  0.750000000000000,  0.500000000000000,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 69    coordinates: [  0.000000000000000,  0.833333333333333,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 70    coordinates: [  0.250000000000000,  0.833333333333333,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 72    coordinates: [  0.750000000000000,  0.833333333333333,  0.956768385000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 73    coordinates: [  0.125000000000000,  0.000000000000000,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 74    coordinates: [  0.375000000000000,  0.000000000000000,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 75    coordinates: [  0.625000000000000,  0.000000000000000,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 76    coordinates: [  0.875000000000000,  0.000000000000000,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 77    coordinates: [  0.125000000000000,  0.333333333333333,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 78    coordinates: [  0.375000000000000,  0.333333333333333,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 79    coordinates: [  0.625000000000000,  0.333333333333333,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 80    coordinates: [  0.875000000000000,  0.333333333333333,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 81    coordinates: [  0.125000000000000,  0.666666666666667,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 82    coordinates: [  0.375000000000000,  0.666666666666667,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 83    coordinates: [  0.625000000000000,  0.666666666666667,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 84    coordinates: [  0.875000000000000,  0.666666666666667,  0.043231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 85    coordinates: [  0.125000000000000,  0.000000000000000,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 86    coordinates: [  0.375000000000000,  0.000000000000000,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 87    coordinates: [  0.625000000000000,  0.000000000000000,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 88    coordinates: [  0.875000000000000,  0.000000000000000,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 89    coordinates: [  0.125000000000000,  0.333333333333333,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 90    coordinates: [  0.375000000000000,  0.333333333333333,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 91    coordinates: [  0.625000000000000,  0.333333333333333,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 92    coordinates: [  0.875000000000000,  0.333333333333333,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 93    coordinates: [  0.125000000000000,  0.666666666666667,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 94    coordinates: [  0.375000000000000,  0.666666666666667,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 95    coordinates: [  0.625000000000000,  0.666666666666667,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 96    coordinates: [  0.875000000000000,  0.666666666666667,  0.543231615000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Br # 97    coordinates: [  0.125000000000000,  0.166666666666667,  0.340839490000000 ]    mass: 79.904000    reduced_to: 97  - 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symbol: Br # 122    coordinates: [  0.250000000000000,  0.000000000000000,  0.159160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 123    coordinates: [  0.500000000000000,  0.000000000000000,  0.159160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 124    coordinates: [  0.750000000000000,  0.000000000000000,  0.159160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 125    coordinates: [  0.000000000000000,  0.333333333333333,  0.159160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 126    coordinates: [  0.250000000000000,  0.333333333333333,  0.159160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 127    coordinates: [  0.500000000000000,  0.333333333333333,  0.159160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 128    coordinates: [  0.750000000000000,  0.333333333333333,  0.159160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 129    coordinates: [  0.000000000000000,  0.666666666666667,  0.159160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 130    coordinates: [  0.250000000000000,  0.666666666666667,  0.159160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 131    coordinates: [  0.500000000000000,  0.666666666666667,  0.159160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 132    coordinates: [  0.750000000000000,  0.666666666666667,  0.159160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 134    coordinates: [  0.250000000000000,  0.000000000000000,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 135    coordinates: [  0.500000000000000,  0.000000000000000,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 136    coordinates: [  0.750000000000000,  0.000000000000000,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 137    coordinates: [  0.000000000000000,  0.333333333333333,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 138    coordinates: [  0.250000000000000,  0.333333333333333,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 139    coordinates: [  0.500000000000000,  0.333333333333333,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 140    coordinates: [  0.750000000000000,  0.333333333333333,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 141    coordinates: [  0.000000000000000,  0.666666666666667,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 142    coordinates: [  0.250000000000000,  0.666666666666667,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 143    coordinates: [  0.500000000000000,  0.666666666666667,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121  - symbol: Br # 144    coordinates: [  0.750000000000000,  0.666666666666667,  0.659160510000000 ]    mass: 79.904000    reduced_to: 121born_effective_charge:- # 1 (N)  - [ -13.320277760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -7.253425830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.052447230000000 ]- # 2 (N)  - [ -13.320277760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -7.253425830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.052447230000000 ]- # 3 (Ti)  - [ 15.277361650000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.707882900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.824773190000000 ]- # 4 (Ti)  - [ 15.277361650000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.707882900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.824773190000000 ]- # 5 (Br)  - [ -1.957083880000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.454457070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.772325960000000 ]- # 6 (Br)  - [ -1.957083880000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.454457070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.772325960000000 ]dielectric_constant:  - [ 44.268678649999998,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 12.834264010000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.651996100000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1569548200000000,  0.0000000000000000,  0.0202313100000000 ]  - [   0.0149069900000000,  0.0000000000000000,  0.0163551000000000 ]  - [   0.0085456600000000,  0.0000000000000000,  0.0221605200000000 ]  - [   0.0147676700000000,  0.0000000000000000,  0.0279300000000000 ]  - [  -0.0017955700000000, -0.0001115200000000,  0.0220972100000000 ]  - [   0.0048660300000000,  0.0027041600000000,  0.0228475200000000 ]  - [   0.0060087400000000,  0.0000006300000000,  0.0221712600000000 ]  - [   0.0048745200000000, -0.0026885500000000,  0.0214951900000000 ]  - 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[   0.0001432500000000,  0.0002688100000000, -0.0066293900000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000, -0.2093029700000000,  0.0230146800000000 ]  - [  -0.0000621200000000, -0.0053306300000000,  0.0222252900000000 ]  - [   0.0000000000000000, -0.0012462500000000,  0.0221878400000000 ]  - [   0.0000621200000000, -0.0053306300000000,  0.0222252900000000 ]  - [   0.0000000000000000,  0.0348389600000000,  0.0340782700000000 ]  - [   0.0027127300000000,  0.0040227000000000,  0.0208116200000000 ]  - [   0.0000000000000000,  0.0014100100000000,  0.0215983600000000 ]  - [  -0.0027127300000000,  0.0040227000000000,  0.0208116200000000 ]  - [   0.0000000000000000,  0.0344324000000000,  0.0104317500000000 ]  - [  -0.0026796100000000,  0.0040376500000000,  0.0235234100000000 ]  - [   0.0000000000000000,  0.0014309200000000,  0.0227413600000000 ]  - [   0.0026796100000000,  0.0040376500000000,  0.0235234100000000 ]  - 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