# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0615c9c6-dc25-44ae-9e6d-81db7b942213/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 P2Pd / C2/c (15) / materials id 28266](https://mdr.nims.go.jp/datasets/02d72edd-a212-40f1-aacf-81de6b28f0a2)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.369476760000000,    -2.920554085000000,    -0.023106660000000 ] # a  - [     3.369476760000000,     2.920554085000000,    -0.023106660000000 ] # b  - [    -3.067373930000000,     0.000000000000000,     4.987430560000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.068327270000000,  0.313418230000000,  0.335656130000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.686581770000000,  0.931672730000000,  0.164343870000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.313418230000000,  0.068327270000000,  0.835656130000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.931672730000000,  0.686581770000000,  0.664343870000000 ]    mass: 30.973762  - symbol: Pd # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [     0.149019495754302,    -0.171200390558766,     0.091650101357700 ] # a*  - [     0.149019495754302,     0.171200390558766,     0.091650101357700 ] # b*  - [     0.001380808326188,     0.000000000000000,     0.201353270663296 ] # c*unit_cell:  lattice:  - [     6.738953520000000,     0.000000000000000,    -0.046213320000000 ] # a  - [     0.000000000000000,     5.841108170000000,     0.000000000000000 ] # b  - [    -3.067373930000000,     0.000000000000000,     4.987430560000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.190872750000000,  0.122545480000000,  0.335656130000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.309127250000000,  0.622545480000000,  0.164343870000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.190872750000000,  0.877454520000000,  0.835656130000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.309127250000000,  0.377454520000000,  0.664343870000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.690872750000000,  0.622545480000000,  0.335656130000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.809127250000000,  0.122545480000000,  0.164343870000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 7    coordinates: [  0.690872750000000,  0.377454520000000,  0.835656130000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 8    coordinates: [  0.809127250000000,  0.877454520000000,  0.664343870000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Pd # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 10  - symbol: Pd # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 9  - symbol: Pd # 12    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 10supercell:  lattice:  - [    13.477907040000000,     0.000000000000000,    -0.092426640000000 ] # a  - [     0.000000000000000,    17.523324510000002,     0.000000000000000 ] # b  - [    -6.134747860000000,     0.000000000000000,     9.974861120000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.095436375000000,  0.040848493333333,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.595436375000000,  0.040848493333333,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.095436375000000,  0.374181826666667,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.595436375000000,  0.374181826666667,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.095436375000000,  0.707515160000000,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.595436375000000,  0.707515160000000,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 7    coordinates: [  0.095436375000000,  0.040848493333333,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 8    coordinates: [  0.595436375000000,  0.040848493333333,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 9    coordinates: [  0.095436375000000,  0.374181826666667,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.595436375000000,  0.374181826666667,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 11    coordinates: [  0.095436375000000,  0.707515160000000,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 12    coordinates: [  0.595436375000000,  0.707515160000000,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 13    coordinates: [  0.154563625000000,  0.207515160000000,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.654563625000000,  0.207515160000000,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.154563625000000,  0.540848493333333,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 16    coordinates: [  0.654563625000000,  0.540848493333333,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 17    coordinates: [  0.154563625000000,  0.874181826666667,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 18    coordinates: [  0.654563625000000,  0.874181826666667,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 19    coordinates: [  0.154563625000000,  0.207515160000000,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 20    coordinates: [  0.654563625000000,  0.207515160000000,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 21    coordinates: [  0.154563625000000,  0.540848493333333,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 22    coordinates: [  0.654563625000000,  0.540848493333333,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 23    coordinates: [  0.154563625000000,  0.874181826666667,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 24    coordinates: [  0.654563625000000,  0.874181826666667,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 25    coordinates: [  0.095436375000000,  0.292484840000000,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.595436375000000,  0.292484840000000,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.095436375000000,  0.625818173333333,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.595436375000000,  0.625818173333333,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 29    coordinates: [  0.095436375000000,  0.959151506666667,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.595436375000000,  0.959151506666667,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 31    coordinates: [  0.095436375000000,  0.292484840000000,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 32    coordinates: [  0.595436375000000,  0.292484840000000,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 33    coordinates: [  0.095436375000000,  0.625818173333333,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 34    coordinates: [  0.595436375000000,  0.625818173333333,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 35    coordinates: [  0.095436375000000,  0.959151506666667,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 36    coordinates: [  0.595436375000000,  0.959151506666667,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 37    coordinates: [  0.154563625000000,  0.125818173333333,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.654563625000000,  0.125818173333333,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.154563625000000,  0.459151506666667,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 40    coordinates: [  0.654563625000000,  0.459151506666667,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 41    coordinates: [  0.154563625000000,  0.792484840000000,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 42    coordinates: [  0.654563625000000,  0.792484840000000,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 43    coordinates: [  0.154563625000000,  0.125818173333333,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 44    coordinates: [  0.654563625000000,  0.125818173333333,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 45    coordinates: [  0.154563625000000,  0.459151506666667,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 46    coordinates: [  0.654563625000000,  0.459151506666667,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 47    coordinates: [  0.154563625000000,  0.792484840000000,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 48    coordinates: [  0.654563625000000,  0.792484840000000,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 49    coordinates: [  0.345436375000000,  0.207515160000000,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 50    coordinates: [  0.845436375000000,  0.207515160000000,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 51    coordinates: [  0.345436375000000,  0.540848493333333,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 52    coordinates: [  0.845436375000000,  0.540848493333333,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 53    coordinates: [  0.345436375000000,  0.874181826666667,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 54    coordinates: [  0.845436375000000,  0.874181826666667,  0.167828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 55    coordinates: [  0.345436375000000,  0.207515160000000,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 56    coordinates: [  0.845436375000000,  0.207515160000000,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 57    coordinates: [  0.345436375000000,  0.540848493333333,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 58    coordinates: [  0.845436375000000,  0.540848493333333,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 59    coordinates: [  0.345436375000000,  0.874181826666667,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 60    coordinates: [  0.845436375000000,  0.874181826666667,  0.667828065000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 61    coordinates: [  0.404563625000000,  0.040848493333333,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 62    coordinates: [  0.904563625000000,  0.040848493333333,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 63    coordinates: [  0.404563625000000,  0.374181826666667,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 64    coordinates: [  0.904563625000000,  0.374181826666667,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 65    coordinates: [  0.404563625000000,  0.707515160000000,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 66    coordinates: [  0.904563625000000,  0.707515160000000,  0.082171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 67    coordinates: [  0.404563625000000,  0.040848493333333,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 68    coordinates: [  0.904563625000000,  0.040848493333333,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 69    coordinates: [  0.404563625000000,  0.374181826666667,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 70    coordinates: [  0.904563625000000,  0.374181826666667,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 71    coordinates: [  0.404563625000000,  0.707515160000000,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 72    coordinates: [  0.904563625000000,  0.707515160000000,  0.582171935000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 73    coordinates: [  0.345436375000000,  0.125818173333333,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 74    coordinates: [  0.845436375000000,  0.125818173333333,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 75    coordinates: [  0.345436375000000,  0.459151506666667,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 76    coordinates: [  0.845436375000000,  0.459151506666667,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 77    coordinates: [  0.345436375000000,  0.792484840000000,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 78    coordinates: [  0.845436375000000,  0.792484840000000,  0.417828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 79    coordinates: [  0.345436375000000,  0.125818173333333,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 80    coordinates: [  0.845436375000000,  0.125818173333333,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 81    coordinates: [  0.345436375000000,  0.459151506666667,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 82    coordinates: [  0.845436375000000,  0.459151506666667,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 83    coordinates: [  0.345436375000000,  0.792484840000000,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 84    coordinates: [  0.845436375000000,  0.792484840000000,  0.917828065000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 85    coordinates: [  0.404563625000000,  0.292484840000000,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 86    coordinates: [  0.904563625000000,  0.292484840000000,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 87    coordinates: [  0.404563625000000,  0.625818173333333,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 88    coordinates: [  0.904563625000000,  0.625818173333333,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 89    coordinates: [  0.404563625000000,  0.959151506666667,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 90    coordinates: [  0.904563625000000,  0.959151506666667,  0.332171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 91    coordinates: [  0.404563625000000,  0.292484840000000,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 92    coordinates: [  0.904563625000000,  0.292484840000000,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 93    coordinates: [  0.404563625000000,  0.625818173333333,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 94    coordinates: [  0.904563625000000,  0.625818173333333,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 95    coordinates: [  0.404563625000000,  0.959151506666667,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 96    coordinates: [  0.904563625000000,  0.959151506666667,  0.832171935000000 ]    mass: 30.973762    reduced_to: 37  - symbol: Pd # 97    coordinates: [  0.125000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 98    coordinates: [  0.625000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 99    coordinates: [  0.125000000000000,  0.583333333333333,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 100    coordinates: [  0.625000000000000,  0.583333333333333,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 101    coordinates: [  0.125000000000000,  0.916666666666667,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 102    coordinates: [  0.625000000000000,  0.916666666666667,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 103    coordinates: [  0.125000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 104    coordinates: [  0.625000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 105    coordinates: [  0.125000000000000,  0.583333333333333,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 106    coordinates: [  0.625000000000000,  0.583333333333333,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 107    coordinates: [  0.125000000000000,  0.916666666666667,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 108    coordinates: [  0.625000000000000,  0.916666666666667,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 109    coordinates: [  0.375000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 110    coordinates: [  0.875000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 111    coordinates: [  0.375000000000000,  0.583333333333333,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 112    coordinates: [  0.875000000000000,  0.583333333333333,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 113    coordinates: [  0.375000000000000,  0.916666666666667,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 114    coordinates: [  0.875000000000000,  0.916666666666667,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 115    coordinates: [  0.375000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 116    coordinates: [  0.875000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 117    coordinates: [  0.375000000000000,  0.583333333333333,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 118    coordinates: [  0.875000000000000,  0.583333333333333,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 119    coordinates: [  0.375000000000000,  0.916666666666667,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 120    coordinates: [  0.875000000000000,  0.916666666666667,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 121    coordinates: [  0.375000000000000,  0.083333333333333,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 122    coordinates: [  0.875000000000000,  0.083333333333333,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 123    coordinates: [  0.375000000000000,  0.416666666666667,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 124    coordinates: [  0.875000000000000,  0.416666666666667,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 125    coordinates: [  0.375000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 126    coordinates: [  0.875000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 127    coordinates: [  0.375000000000000,  0.083333333333333,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 128    coordinates: [  0.875000000000000,  0.083333333333333,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 129    coordinates: [  0.375000000000000,  0.416666666666667,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 130    coordinates: [  0.875000000000000,  0.416666666666667,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 131    coordinates: [  0.375000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 132    coordinates: [  0.875000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 97  - symbol: Pd # 133    coordinates: [  0.125000000000000,  0.083333333333333,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 134    coordinates: [  0.625000000000000,  0.083333333333333,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 135    coordinates: [  0.125000000000000,  0.416666666666667,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 136    coordinates: [  0.625000000000000,  0.416666666666667,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 137    coordinates: [  0.125000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 138    coordinates: [  0.625000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 139    coordinates: [  0.125000000000000,  0.083333333333333,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 140    coordinates: [  0.625000000000000,  0.083333333333333,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 141    coordinates: [  0.125000000000000,  0.416666666666667,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 142    coordinates: [  0.625000000000000,  0.416666666666667,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 143    coordinates: [  0.125000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109  - symbol: Pd # 144    coordinates: [  0.625000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 109born_effective_charge:- # 1 (P)  - [  0.558075200000000, -0.039198200000000, -0.430886980000000 ]  - [ -0.083780300000000,  1.228064810000000,  0.590214280000000 ]  - [ -0.752147260000000,  0.725767370000000,  0.838571090000000 ]- # 2 (P)  - [  0.558075200000000,  0.039198200000000, -0.430886980000000 ]  - [  0.083780300000000,  1.228064810000000, -0.590214280000000 ]  - [ -0.752147260000000, -0.725767370000000,  0.838571090000000 ]- # 3 (P)  - [  0.558075200000000,  0.039198200000000, -0.430886980000000 ]  - [  0.083780300000000,  1.228064810000000, -0.590214280000000 ]  - [ -0.752147260000000, -0.725767370000000,  0.838571090000000 ]- # 4 (P)  - [  0.558075200000000, -0.039198200000000, -0.430886980000000 ]  - [ -0.083780300000000,  1.228064810000000,  0.590214280000000 ]  - [ -0.752147260000000,  0.725767370000000,  0.838571090000000 ]- # 5 (Pd)  - [ -1.116150400000000,  0.131409110000000,  0.861773950000000 ]  - [ -0.277567000000000, -2.456129620000000, -0.269163440000000 ]  - [  1.504294530000000,  0.183832500000000, -1.677142170000000 ]- # 6 (Pd)  - [ -1.116150400000000, -0.131409110000000,  0.861773950000000 ]  - [  0.277567000000000, -2.456129620000000,  0.269163440000000 ]  - [  1.504294529999999, -0.183832500000000, -1.677142170000000 ]dielectric_constant:  - [ 22.684257250000002,  0.000000000000000,  5.702310950000000 ]  - [  0.000000000000000, 18.459567669999998,  0.000000000000000 ]  - [  5.702313120000000,  0.000000000000000, 25.131812650000001 ]displacements:- atom:    1  displacement:    [   0.0099997648721329,  0.0000000000000000, -0.0000685747917075 ]  forces:  - [  -0.1544238800000000,  0.0004975000000000,  0.0239936600000000 ]  - [  -0.0197080800000000,  0.0084136500000000,  0.0055608800000000 ]  - [  -0.0200466000000000,  0.0087597400000000,  0.0055401100000000 ]  - [  -0.0197299700000000,  0.0084447100000000,  0.0054858600000000 ]  - [  -0.0200455400000000,  0.0080523000000000,  0.0054710800000000 ]  - [  -0.0197301900000000,  0.0084608400000000,  0.0055024700000000 ]  - [  -0.0193374700000000,  0.0092328700000000,  0.0052073400000000 ]  - [  -0.0197220700000000,  0.0082762900000000,  0.0059448400000000 ]  - [  -0.0199618700000000,  0.0085152700000000,  0.0055450400000000 ]  - [  -0.0198330600000000,  0.0084207900000000,  0.0055051300000000 ]  - [  -0.0199633500000000,  0.0084423100000000,  0.0054113000000000 ]  - [  -0.0198333300000000,  0.0087285200000000,  0.0055796600000000 ]  - [   0.0197318000000000,  0.0128636900000000, -0.0048747000000000 ]  - [   0.0197724900000000,  0.0085734700000000, -0.0053950400000000 ]  - [   0.0197479900000000,  0.0085066100000000, -0.0055227500000000 ]  - [   0.0197668900000000,  0.0084583500000000, -0.0055008600000000 ]  - [   0.0197290700000000,  0.0060065200000000, -0.0046946500000000 ]  - [   0.0197688300000000,  0.0085507700000000, -0.0055606900000000 ]  - [   0.0198693700000000,  0.0086952600000000, -0.0051677700000000 ]  - [   0.0196242700000000,  0.0082909500000000, -0.0053539300000000 ]  - [   0.0198507800000000,  0.0084570400000000, -0.0055174900000000 ]  - [   0.0197265200000000,  0.0084490900000000, -0.0054561100000000 ]  - [   0.0198601200000000,  0.0092584600000000, -0.0057059000000000 ]  - [   0.0196239500000000,  0.0086318700000000, -0.0052060600000000 ]  - [  -0.0195553900000000, -0.0086115500000000,  0.0053578000000000 ]  - [  -0.0197364600000000, -0.0085379600000000,  0.0053639700000000 ]  - [  -0.0198171000000000, -0.0084449300000000,  0.0054963800000000 ]  - [  -0.0197716900000000, -0.0084367600000000,  0.0054466300000000 ]  - [  -0.0190379200000000, -0.0073747100000000,  0.0037770500000000 ]  - [  -0.0194048100000000, -0.0085711100000000,  0.0053429600000000 ]  - [  -0.0195625800000000, -0.0085795900000000,  0.0045888800000000 ]  - [  -0.0197375700000000, -0.0085130300000000,  0.0053862000000000 ]  - [  -0.0198167700000000, -0.0084768900000000,  0.0054245000000000 ]  - [  -0.0197714200000000, -0.0084273900000000,  0.0055051100000000 ]  - [  -0.0190597800000000, -0.0119077700000000,  0.0025695800000000 ]  - [  -0.0194106900000000, -0.0085860400000000,  0.0055347500000000 ]  - [   0.0298791400000000, -0.0168115800000000, -0.0156978500000000 ]  - [   0.0197520200000000, -0.0084251900000000, -0.0053370000000000 ]  - [   0.0197833800000000, -0.0084882000000000, -0.0055433100000000 ]  - [   0.0197854400000000, -0.0084613600000000, -0.0055148500000000 ]  - [   0.0167869600000000, -0.0075067800000000, -0.0059442400000000 ]  - [   0.0198252500000000, -0.0084111800000000, -0.0054432300000000 ]  - [   0.0234283900000000, -0.0053788900000000, -0.0134497200000000 ]  - [   0.0207813800000000, -0.0079986600000000, -0.0060590700000000 ]  - [   0.0199260500000000, -0.0084549900000000, -0.0055460400000000 ]  - [   0.0198311800000000, -0.0084911100000000, -0.0055282900000000 ]  - [   0.0199463700000000, -0.0086912900000000, -0.0056995000000000 ]  - [   0.0200219100000000, -0.0085385600000000, -0.0055772000000000 ]  - [  -0.0187006900000000,  0.0093987300000000,  0.0056916700000000 ]  - [  -0.0193557300000000,  0.0080378900000000,  0.0053505800000000 ]  - [  -0.0197173900000000,  0.0084304600000000,  0.0054648400000000 ]  - [  -0.0197180300000000,  0.0084649900000000,  0.0054710600000000 ]  - [  -0.0193496500000000,  0.0086418700000000,  0.0056736200000000 ]  - [  -0.0187152200000000,  0.0092275500000000,  0.0049958800000000 ]  - [  -0.0193540300000000,  0.0082973800000000,  0.0052480000000000 ]  - [  -0.0196473100000000,  0.0086447000000000,  0.0054867900000000 ]  - [  -0.0197420000000000,  0.0083970000000000,  0.0054876500000000 ]  - [  -0.0197419900000000,  0.0084361800000000,  0.0054718100000000 ]  - [  -0.0196461400000000,  0.0085543000000000,  0.0055216700000000 ]  - [  -0.0193471800000000,  0.0084092300000000,  0.0056027800000000 ]  - [   0.0214184600000000,  0.0082183500000000, -0.0053387300000000 ]  - [   0.0930375000000000,  0.0056209500000000,  0.0181797600000000 ]  - [   0.0198204900000000,  0.0085366300000000, -0.0055127400000000 ]  - [   0.0197639500000000,  0.0084400700000000, -0.0055663000000000 ]  - [   0.0198209000000000,  0.0083646000000000, -0.0054847900000000 ]  - [   0.0197593100000000,  0.0082707500000000, -0.0060142500000000 ]  - [   0.0208453800000000,  0.0090564900000000, -0.0059530700000000 ]  - [   0.0203331100000000,  0.0083322200000000, -0.0058532600000000 ]  - [   0.0194248700000000,  0.0085681700000000, -0.0058358700000000 ]  - [   0.0198098700000000,  0.0084751800000000, -0.0055028200000000 ]  - [   0.0194290500000000,  0.0082269100000000, -0.0055198300000000 ]  - [   0.0198107900000000,  0.0085031300000000, -0.0054739700000000 ]  - [  -0.0200585600000000, -0.0031239400000000,  0.0124185200000000 ]  - [  -0.0198196600000000, -0.0085194600000000,  0.0050610600000000 ]  - [  -0.0197767100000000, -0.0083754800000000,  0.0058332500000000 ]  - [  -0.0197882100000000, -0.0084802800000000,  0.0054737800000000 ]  - [  -0.0196754900000000, -0.0078201600000000,  0.0052669900000000 ]  - [  -0.0196259900000000, -0.0083639600000000,  0.0054171600000000 ]  - [  -0.0198163900000000, -0.0083319700000000,  0.0059365800000000 ]  - [  -0.0201077500000000, -0.0119878900000000,  0.0083982000000000 ]  - [  -0.0197877600000000, -0.0084933200000000,  0.0054679100000000 ]  - [  -0.0197786100000000, -0.0084926300000000,  0.0055971300000000 ]  - [  -0.0196257100000000, -0.0084020600000000,  0.0054131600000000 ]  - [  -0.0196735300000000, -0.0085448200000000,  0.0057704200000000 ]  - [   0.0194039200000000, -0.0085446300000000, -0.0051000500000000 ]  - [   0.0196447200000000, -0.0084661600000000, -0.0056694300000000 ]  - [   0.0197241100000000, -0.0085139100000000, -0.0054835300000000 ]  - [   0.0197253200000000, -0.0084150300000000, -0.0055035100000000 ]  - [   0.0211520300000000, -0.0091335700000000, -0.0040247300000000 ]  - [   0.0195978800000000, -0.0083117300000000, -0.0054417100000000 ]  - [   0.0198403400000000, -0.0084688000000000, -0.0054583900000000 ]  - [   0.0195860100000000, -0.0084442100000000, -0.0053950900000000 ]  - [   0.0198037800000000, -0.0084760200000000, -0.0055654800000000 ]  - [   0.0196858500000000, -0.0083073200000000, -0.0054356100000000 ]  - [   0.0197403000000000, -0.0086290800000000, -0.0054646400000000 ]  - [   0.0174494800000000, -0.0075684300000000, -0.0046925800000000 ]  - [   0.0008422300000000, -0.0014652000000000,  0.0001682000000000 ]  - [   0.0000248100000000, -0.0000478400000000,  0.0000388200000000 ]  - [   0.0000120800000000,  0.0000717700000000, -0.0000869100000000 ]  - [  -0.0000284700000000,  0.0000209800000000, -0.0000078400000000 ]  - [   0.0123272300000000,  0.0016005800000000, -0.0056414700000000 ]  - [  -0.0000010200000000,  0.0000337300000000, -0.0000471400000000 ]  - [   0.0001447600000000, -0.0002003000000000, -0.0002006200000000 ]  - [  -0.0003813500000000,  0.0001203600000000, -0.0001001000000000 ]  - [  -0.0000606800000000,  0.0001073300000000,  0.0001220600000000 ]  - [  -0.0000403100000000, -0.0000071900000000, -0.0000086800000000 ]  - [   0.0001065900000000,  0.0003120700000000,  0.0003887800000000 ]  - [   0.0000166200000000, -0.0000665300000000, -0.0000766400000000 ]  - [  -0.0001851700000000, -0.0001202300000000,  0.0000156300000000 ]  - [   0.0001300100000000,  0.0001545100000000, -0.0003664400000000 ]  - [  -0.0000394100000000,  0.0000204000000000, -0.0000010000000000 ]  - [   0.0000292400000000, -0.0001498300000000,  0.0001588600000000 ]  - [  -0.0002209000000000,  0.0000756900000000,  0.0000498200000000 ]  - [  -0.0005498900000000,  0.0016600900000000,  0.0015191100000000 ]  - [   0.0017098900000000,  0.0005203900000000,  0.0007201800000000 ]  - [   0.0000065300000000,  0.0000489100000000,  0.0000478800000000 ]  - [   0.0000141300000000,  0.0000991700000000, -0.0001353900000000 ]  - [   0.0000335900000000, -0.0000169600000000,  0.0000100700000000 ]  - [  -0.0003967100000000, -0.0000486700000000,  0.0001470000000000 ]  - [  -0.0000442600000000,  0.0000950900000000, -0.0000289800000000 ]  - [  -0.0016706600000000, -0.0011239600000000, -0.0001950300000000 ]  - [   0.0037468200000000,  0.0007694300000000, -0.0002533100000000 ]  - [   0.0000163700000000, -0.0000203500000000, -0.0000364100000000 ]  - [   0.0000440700000000,  0.0000889300000000,  0.0000506600000000 ]  - [  -0.0001923500000000,  0.0000334600000000,  0.0000695200000000 ]  - [  -0.0000037400000000, -0.0000652400000000, -0.0000694700000000 ]  - [  -0.0006190500000000, -0.0000770800000000,  0.0000287700000000 ]  - [  -0.0003071900000000,  0.0001819500000000, -0.0010648200000000 ]  - [   0.0000998700000000,  0.0002537700000000, -0.0000076700000000 ]  - [  -0.0000244300000000, -0.0000455300000000,  0.0000198700000000 ]  - [  -0.0000330700000000,  0.0000432100000000,  0.0000612200000000 ]  - [  -0.0002000900000000, -0.0004275800000000,  0.0000035000000000 ]  - [   0.0270572000000000,  0.0104838800000000, -0.0220758600000000 ]  - [   0.0006539500000000, -0.0002279600000000, -0.0000415400000000 ]  - [  -0.0000282000000000, -0.0000169200000000,  0.0002724400000000 ]  - [  -0.0000016400000000, -0.0000012600000000,  0.0000467500000000 ]  - [  -0.0004111400000000,  0.0003736300000000,  0.0001322600000000 ]  - [  -0.0000082700000000, -0.0000897800000000,  0.0000034700000000 ]  - [   0.0005643000000000, -0.0025989700000000, -0.0030938700000000 ]  - [  -0.0002173100000000, -0.0000378700000000, -0.0000974100000000 ]  - [   0.0000873000000000, -0.0000484900000000, -0.0000258400000000 ]  - [  -0.0000288200000000,  0.0000707400000000, -0.0000075600000000 ]  - [   0.0001040700000000, -0.0005459800000000, -0.0000577100000000 ]  - [   0.0000628500000000,  0.0000094700000000, -0.0000020000000000 ]- atom:    1  displacement:    [  -0.0099997648721329,  0.0000000000000000,  0.0000685747917075 ]  forces:  - [   0.1178387600000000,  0.0158295700000000, -0.0101167600000000 ]  - [  -0.0198139700000000,  0.0084893100000000,  0.0054333900000000 ]  - [  -0.0194757200000000,  0.0081456900000000,  0.0054520400000000 ]  - [  -0.0197916000000000,  0.0084581300000000,  0.0055106800000000 ]  - [  -0.0194738300000000,  0.0088587800000000,  0.0055140800000000 ]  - [  -0.0197920600000000,  0.0084419400000000,  0.0054938900000000 ]  - [  -0.0201838600000000,  0.0076711800000000,  0.0057849400000000 ]  - [  -0.0198048500000000,  0.0086332400000000,  0.0050608800000000 ]  - [  -0.0195596100000000,  0.0083902800000000,  0.0054501800000000 ]  - [  -0.0196868900000000,  0.0084834000000000,  0.0054927600000000 ]  - [  -0.0195592400000000,  0.0084595500000000,  0.0055875700000000 ]  - [  -0.0196881700000000,  0.0081739400000000,  0.0054187700000000 ]  - [   0.0197758700000000,  0.0040830600000000, -0.0061042200000000 ]  - [   0.0197519000000000,  0.0083351100000000, -0.0056007200000000 ]  - [   0.0197740800000000,  0.0083972800000000, -0.0054728600000000 ]  - [   0.0197553900000000,  0.0084456800000000, -0.0054942700000000 ]  - [   0.0197705400000000,  0.0109142600000000, -0.0062943100000000 ]  - [   0.0197505700000000,  0.0083570500000000, -0.0054314100000000 ]  - [   0.0196584700000000,  0.0082063400000000, -0.0058317400000000 ]  - [   0.0198961700000000,  0.0086180400000000, -0.0056390100000000 ]  - [   0.0196717800000000,  0.0084463800000000, -0.0054768400000000 ]  - [   0.0197950100000000,  0.0084550400000000, -0.0055380700000000 ]  - [   0.0196565500000000,  0.0076469900000000, -0.0052868600000000 ]  - [   0.0198938800000000,  0.0082746900000000, -0.0057854000000000 ]  - [  -0.0199610500000000, -0.0082966200000000,  0.0056341600000000 ]  - [  -0.0197848700000000, -0.0083658400000000,  0.0056297800000000 ]  - [  -0.0197065500000000, -0.0084606800000000,  0.0055008500000000 ]  - [  -0.0197509700000000, -0.0084669100000000,  0.0055477200000000 ]  - [  -0.0204679800000000, -0.0095551200000000,  0.0072162000000000 ]  - [  -0.0201069100000000, -0.0083413300000000,  0.0056506300000000 ]  - [  -0.0199577300000000, -0.0083267300000000,  0.0064035800000000 ]  - [  -0.0197863100000000, -0.0083926300000000,  0.0056077500000000 ]  - [  -0.0197052100000000, -0.0084303900000000,  0.0055713200000000 ]  - [  -0.0197514900000000, -0.0084761900000000,  0.0054896300000000 ]  - [  -0.0204736500000000, -0.0050454200000000,  0.0083886600000000 ]  - [  -0.0201152800000000, -0.0083210500000000,  0.0054580300000000 ]  - [   0.0096629100000000, -0.0001586100000000,  0.0044699900000000 ]  - [   0.0197768100000000, -0.0084748500000000, -0.0056647000000000 ]  - [   0.0197387500000000, -0.0084151000000000, -0.0054554700000000 ]  - [   0.0197371000000000, -0.0084430300000000, -0.0054813700000000 ]  - [   0.0227543500000000, -0.0093143300000000, -0.0050590800000000 ]  - [   0.0196987000000000, -0.0084913300000000, -0.0055530600000000 ]  - [   0.0161487600000000, -0.0114997800000000,  0.0023873500000000 ]  - [   0.0187268800000000, -0.0088819700000000, -0.0049662900000000 ]  - [   0.0195974800000000, -0.0084500900000000, -0.0054524400000000 ]  - [   0.0196900300000000, -0.0084110800000000, -0.0054699000000000 ]  - [   0.0195770100000000, -0.0082141100000000, -0.0052994700000000 ]  - [   0.0194993700000000, -0.0083649400000000, -0.0054182800000000 ]  - [  -0.0208190800000000,  0.0075423100000000,  0.0052905000000000 ]  - [  -0.0201715000000000,  0.0088708200000000,  0.0056366100000000 ]  - [  -0.0198047700000000,  0.0084736300000000,  0.0055305000000000 ]  - [  -0.0198054800000000,  0.0084382800000000,  0.0055246700000000 ]  - [  -0.0201698200000000,  0.0082637300000000,  0.0053153400000000 ]  - [  -0.0208240200000000,  0.0076759900000000,  0.0060010000000000 ]  - [  -0.0201723500000000,  0.0086104000000000,  0.0057524300000000 ]  - [  -0.0198765900000000,  0.0082670200000000,  0.0055072700000000 ]  - [  -0.0197805800000000,  0.0085072400000000,  0.0055093400000000 ]  - [  -0.0197803500000000,  0.0084672800000000,  0.0055229900000000 ]  - [  -0.0198758900000000,  0.0083509900000000,  0.0054755700000000 ]  - [  -0.0201704800000000,  0.0085068300000000,  0.0053891200000000 ]  - [   0.0181356400000000,  0.0086788100000000, -0.0056769200000000 ]  - [  -0.0568318700000000,  0.0112861600000000, -0.0307332700000000 ]  - [   0.0197019600000000,  0.0083673300000000, -0.0054836600000000 ]  - [   0.0197593700000000,  0.0084651400000000, -0.0054291500000000 ]  - [   0.0197020400000000,  0.0085380300000000, -0.0055103200000000 ]  - [   0.0197609400000000,  0.0086383700000000, -0.0049741900000000 ]  - [   0.0186871500000000,  0.0078429600000000, -0.0050452000000000 ]  - [   0.0191840100000000,  0.0085719800000000, -0.0051413600000000 ]  - [   0.0200950800000000,  0.0083372900000000, -0.0051594600000000 ]  - [   0.0197124900000000,  0.0084301600000000, -0.0054919400000000 ]  - [   0.0200948600000000,  0.0086757100000000, -0.0054752800000000 ]  - [   0.0197130200000000,  0.0083988600000000, -0.0055224200000000 ]  - [  -0.0194615600000000, -0.0137662000000000, -0.0013791800000000 ]  - [  -0.0196995800000000, -0.0083801100000000,  0.0059543500000000 ]  - [  -0.0197465200000000, -0.0085285000000000,  0.0051620000000000 ]  - [  -0.0197351900000000, -0.0084249100000000,  0.0055218000000000 ]  - [  -0.0198491800000000, -0.0090912800000000,  0.0057287600000000 ]  - [  -0.0198970800000000, -0.0085401300000000,  0.0055788700000000 ]  - [  -0.0197084400000000, -0.0085688000000000,  0.0050566100000000 ]  - [  -0.0194569900000000, -0.0048976600000000,  0.0025850900000000 ]  - [  -0.0197346900000000, -0.0084102100000000,  0.0055264300000000 ]  - [  -0.0197452300000000, -0.0084131700000000,  0.0053985100000000 ]  - [  -0.0198967400000000, -0.0084999600000000,  0.0055811800000000 ]  - [  -0.0198541600000000, -0.0083440600000000,  0.0052225100000000 ]  - [   0.0201215200000000, -0.0083577800000000, -0.0058938100000000 ]  - [   0.0198790200000000, -0.0084370100000000, -0.0053266500000000 ]  - [   0.0197991600000000, -0.0083894300000000, -0.0055122200000000 ]  - [   0.0197971200000000, -0.0084887100000000, -0.0054925300000000 ]  - [   0.0183859800000000, -0.0078061100000000, -0.0069463500000000 ]  - [   0.0199290800000000, -0.0086023500000000, -0.0055532000000000 ]  - [   0.0196834000000000, -0.0084375000000000, -0.0055386900000000 ]  - [   0.0199362900000000, -0.0084599500000000, -0.0056007100000000 ]  - [   0.0197191700000000, -0.0084283700000000, -0.0054309100000000 ]  - [   0.0198373100000000, -0.0085981700000000, -0.0055614400000000 ]  - [   0.0197812500000000, -0.0082795300000000, -0.0055313000000000 ]  - [   0.0220852000000000, -0.0093423400000000, -0.0062962600000000 ]  - [  -0.0008423300000000,  0.0014710400000000, -0.0001389000000000 ]  - [  -0.0000259300000000,  0.0000480600000000, -0.0000385900000000 ]  - [  -0.0000133000000000, -0.0000667300000000,  0.0000927500000000 ]  - [   0.0000286800000000, -0.0000205800000000,  0.0000076300000000 ]  - [  -0.0123714100000000, -0.0015125300000000,  0.0055589400000000 ]  - [  -0.0000002200000000, -0.0000317900000000,  0.0000462400000000 ]  - [  -0.0001391500000000,  0.0002008800000000,  0.0001949800000000 ]  - [   0.0003757600000000, -0.0001218400000000,  0.0000963200000000 ]  - [   0.0000614500000000, -0.0001068100000000, -0.0001218500000000 ]  - [   0.0000402300000000,  0.0000078100000000,  0.0000095500000000 ]  - [  -0.0001080300000000, -0.0003088200000000, -0.0003839900000000 ]  - [  -0.0000116700000000,  0.0000668500000000,  0.0000750700000000 ]  - [   0.0001882900000000,  0.0001179500000000, -0.0000132600000000 ]  - [  -0.0001309500000000, -0.0001548600000000,  0.0003652600000000 ]  - [   0.0000391500000000, -0.0000202700000000,  0.0000010300000000 ]  - [  -0.0000283900000000,  0.0001532900000000, -0.0001618300000000 ]  - [   0.0002181400000000, -0.0000740300000000, -0.0000459300000000 ]  - [   0.0005800700000000, -0.0016694700000000, -0.0015019900000000 ]  - [  -0.0017073100000000, -0.0005279400000000, -0.0007295900000000 ]  - [  -0.0000081200000000, -0.0000504700000000, -0.0000459900000000 ]  - [  -0.0000143000000000, -0.0000990000000000,  0.0001359000000000 ]  - [  -0.0000328400000000,  0.0000168200000000, -0.0000099100000000 ]  - [   0.0003918600000000,  0.0000558600000000, -0.0001470300000000 ]  - [   0.0000424900000000, -0.0000984700000000,  0.0000280500000000 ]  - [   0.0015908800000000,  0.0010882400000000,  0.0002036600000000 ]  - [  -0.0038317200000000, -0.0007687300000000,  0.0002368500000000 ]  - [  -0.0000163900000000,  0.0000194800000000,  0.0000358000000000 ]  - [  -0.0000426600000000, -0.0000873300000000, -0.0000501200000000 ]  - [   0.0001922300000000, -0.0000316800000000, -0.0000660000000000 ]  - [   0.0000049600000000,  0.0000615700000000,  0.0000701900000000 ]  - [   0.0006164500000000,  0.0000751000000000, -0.0000271900000000 ]  - [   0.0003052900000000, -0.0001978000000000,  0.0010810000000000 ]  - [  -0.0000995700000000, -0.0002529700000000,  0.0000078100000000 ]  - [   0.0000243200000000,  0.0000458700000000, -0.0000191700000000 ]  - [   0.0000329600000000, -0.0000437600000000, -0.0000611100000000 ]  - [   0.0002022800000000,  0.0004318100000000,  0.0000013100000000 ]  - [  -0.0265893600000000, -0.0100687900000000,  0.0210954800000000 ]  - [  -0.0006419200000000,  0.0002273000000000,  0.0000550200000000 ]  - [   0.0000254200000000,  0.0000212200000000, -0.0002708200000000 ]  - [   0.0000019300000000,  0.0000014100000000, -0.0000466000000000 ]  - [   0.0004121700000000, -0.0003765600000000, -0.0001385000000000 ]  - [   0.0000090800000000,  0.0000893300000000, -0.0000034000000000 ]  - [  -0.0005510600000000,  0.0026078600000000,  0.0031160100000000 ]  - [   0.0002190600000000,  0.0000354800000000,  0.0000901400000000 ]  - [  -0.0000882800000000,  0.0000496700000000,  0.0000247500000000 ]  - [   0.0000281400000000, -0.0000702800000000,  0.0000076600000000 ]  - [  -0.0001067500000000,  0.0005484600000000,  0.0000554700000000 ]  - [  -0.0000619500000000, -0.0000096900000000,  0.0000015600000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0275425000000000, -0.1436502200000000,  0.0031082100000000 ]  - [  -0.0197979200000000,  0.0082274200000000,  0.0057517600000000 ]  - [  -0.0201669400000000,  0.0093621000000000,  0.0054198200000000 ]  - [  -0.0197519900000000,  0.0085197500000000,  0.0054865200000000 ]  - [  -0.0194549300000000,  0.0093498000000000,  0.0056531800000000 ]  - [  -0.0197680700000000,  0.0085194000000000,  0.0054733400000000 ]  - [  -0.0189805500000000,  0.0091331100000000,  0.0058193800000000 ]  - [  -0.0199389500000000,  0.0088735500000000,  0.0052464300000000 ]  - [  -0.0197692700000000,  0.0083683800000000,  0.0055293200000000 ]  - [  -0.0194836200000000,  0.0084866100000000,  0.0056588600000000 ]  - [  -0.0196993100000000,  0.0083670800000000,  0.0056093500000000 ]  - [  -0.0197922200000000,  0.0084854100000000,  0.0053804200000000 ]  - [   0.0222373100000000,  0.0139557100000000, -0.0062547300000000 ]  - [   0.0196640900000000,  0.0083788700000000, -0.0055703400000000 ]  - [   0.0197039900000000,  0.0084631900000000, -0.0056990100000000 ]  - [   0.0197545600000000,  0.0084921700000000, -0.0055179700000000 ]  - [   0.0154494900000000,  0.0138652400000000, -0.0015302600000000 ]  - [   0.0196427400000000,  0.0083783200000000, -0.0053722100000000 ]  - [   0.0189594300000000,  0.0093712100000000, -0.0046355400000000 ]  - [   0.0195830500000000,  0.0084421500000000, -0.0054374700000000 ]  - [   0.0197557200000000,  0.0085648200000000, -0.0055078000000000 ]  - [   0.0197639400000000,  0.0084061000000000, -0.0055367600000000 ]  - [   0.0195226900000000,  0.0093649300000000, -0.0049079400000000 ]  - [   0.0199253200000000,  0.0084401700000000, -0.0056062200000000 ]  - [  -0.0196330400000000, -0.0084857900000000,  0.0052147600000000 ]  - [  -0.0197011200000000, -0.0085513300000000,  0.0054486800000000 ]  - [  -0.0197384200000000, -0.0084894400000000,  0.0054550700000000 ]  - [  -0.0197851700000000, -0.0084413200000000,  0.0054685400000000 ]  - [  -0.0164023400000000, -0.0108084000000000,  0.0001976100000000 ]  - [  -0.0196295900000000, -0.0087597900000000,  0.0054362000000000 ]  - [  -0.0196116400000000, -0.0084736900000000,  0.0041153400000000 ]  - [  -0.0196760600000000, -0.0085502700000000,  0.0053987900000000 ]  - [  -0.0197667100000000, -0.0084889600000000,  0.0055498900000000 ]  - [  -0.0197766800000000, -0.0084415300000000,  0.0054776100000000 ]  - [  -0.0208514700000000, -0.0108296000000000,  0.0076085200000000 ]  - [  -0.0196467600000000, -0.0087572100000000,  0.0054822300000000 ]  - [   0.0115846200000000,  0.0374995200000000,  0.0294034700000000 ]  - [   0.0197858200000000, -0.0084099400000000, -0.0056567900000000 ]  - [   0.0197224000000000, -0.0084582000000000, -0.0058269400000000 ]  - [   0.0197525900000000, -0.0084038600000000, -0.0054910800000000 ]  - [   0.0206182700000000,  0.0026307900000000, -0.0111338200000000 ]  - [   0.0198018400000000, -0.0083588100000000, -0.0054524600000000 ]  - [   0.0227833900000000, -0.0096438000000000, -0.0098075600000000 ]  - [   0.0201940400000000, -0.0071455400000000, -0.0065907100000000 ]  - [   0.0197607200000000, -0.0082499700000000, -0.0054205000000000 ]  - [   0.0197203600000000, -0.0082454700000000, -0.0056074100000000 ]  - [   0.0195252300000000, -0.0081399500000000, -0.0053040900000000 ]  - [   0.0196735500000000, -0.0084122400000000, -0.0055516700000000 ]  - [  -0.0189849100000000,  0.0082994200000000,  0.0052730900000000 ]  - [  -0.0195699100000000,  0.0084225000000000,  0.0056332600000000 ]  - [  -0.0197472100000000,  0.0084687600000000,  0.0055206400000000 ]  - [  -0.0197823000000000,  0.0084685200000000,  0.0055079800000000 ]  - [  -0.0201780200000000,  0.0084263300000000,  0.0047447200000000 ]  - [  -0.0188454700000000,  0.0083031200000000,  0.0054826800000000 ]  - [  -0.0198078200000000,  0.0084699000000000,  0.0056726900000000 ]  - [  -0.0196592600000000,  0.0084707300000000,  0.0054287600000000 ]  - [  -0.0197769700000000,  0.0084983600000000,  0.0054759000000000 ]  - [  -0.0198159300000000,  0.0084981200000000,  0.0055000900000000 ]  - [  -0.0195767900000000,  0.0084693800000000,  0.0051497800000000 ]  - [  -0.0199197000000000,  0.0084704800000000,  0.0053744400000000 ]  - [   0.0199893400000000,  0.0080425400000000, -0.0054871100000000 ]  - [   0.0227461800000000,  0.0152571200000000, -0.0031324300000000 ]  - [   0.0198478100000000,  0.0085848700000000, -0.0055146000000000 ]  - [   0.0199471700000000,  0.0087134600000000, -0.0055312900000000 ]  - [   0.0196769000000000,  0.0085837300000000, -0.0054959200000000 ]  - [   0.0197761700000000,  0.0087091600000000, -0.0051567100000000 ]  - [   0.0191454800000000,  0.0069293500000000, -0.0052909300000000 ]  - [   0.0198764800000000,  0.0083655700000000, -0.0060397500000000 ]  - [   0.0199857800000000,  0.0085152700000000, -0.0054329200000000 ]  - [   0.0197092900000000,  0.0084958100000000, -0.0055273400000000 ]  - [   0.0196446700000000,  0.0085137300000000, -0.0055631800000000 ]  - [   0.0197389400000000,  0.0084952400000000, -0.0055374600000000 ]  - [  -0.0162168300000000, -0.0087943800000000,  0.0047904900000000 ]  - [  -0.0198744400000000, -0.0085395000000000,  0.0058769900000000 ]  - [  -0.0197227300000000, -0.0084685400000000,  0.0053885100000000 ]  - [  -0.0197202000000000, -0.0083844600000000,  0.0054647700000000 ]  - [  -0.0196638200000000, -0.0079047400000000,  0.0050423100000000 ]  - [  -0.0198102000000000, -0.0083289500000000,  0.0054601200000000 ]  - [  -0.0196907000000000, -0.0085396200000000,  0.0055791900000000 ]  - [  -0.0250943600000000, -0.0088204200000000,  0.0035909400000000 ]  - [  -0.0197337800000000, -0.0083844400000000,  0.0055150400000000 ]  - [  -0.0198397000000000, -0.0084690000000000,  0.0054613400000000 ]  - [  -0.0198485100000000, -0.0083292400000000,  0.0055383000000000 ]  - [  -0.0203967100000000, -0.0079062300000000,  0.0051962000000000 ]  - [   0.0196671400000000, -0.0080202800000000, -0.0054906200000000 ]  - [   0.0197458900000000, -0.0083791400000000, -0.0055629300000000 ]  - [   0.0196990000000000, -0.0082719100000000, -0.0054952500000000 ]  - [   0.0197979900000000, -0.0083573600000000, -0.0054563700000000 ]  - [   0.0190991800000000, -0.0091037800000000, -0.0058603100000000 ]  - [   0.0199107900000000, -0.0083186000000000, -0.0049498400000000 ]  - [   0.0197461300000000, -0.0081975600000000, -0.0053118600000000 ]  - [   0.0197684600000000, -0.0083205300000000, -0.0055530800000000 ]  - [   0.0197380000000000, -0.0083692500000000, -0.0054389600000000 ]  - [   0.0199057500000000, -0.0085154600000000, -0.0055071100000000 ]  - [   0.0195867600000000, -0.0085728100000000, -0.0054837100000000 ]  - [   0.0206574700000000, -0.0089917600000000, -0.0046618200000000 ]  - [  -0.0006850600000000,  0.0035046800000000,  0.0036906300000000 ]  - [  -0.0000096500000000, -0.0000053200000000,  0.0000333600000000 ]  - [  -0.0001204500000000,  0.0000150400000000,  0.0001824000000000 ]  - [   0.0000086100000000, -0.0000668100000000, -0.0000105300000000 ]  - [   0.0009964000000000,  0.0520500300000000, -0.0148476300000000 ]  - [   0.0000119400000000,  0.0001085900000000, -0.0001060300000000 ]  - [  -0.0004265400000000,  0.0000978200000000,  0.0007209000000000 ]  - [  -0.0004722200000000,  0.0000553100000000, -0.0002559200000000 ]  - [  -0.0000221500000000, -0.0002479500000000, -0.0000813900000000 ]  - [  -0.0000309100000000, -0.0000004800000000,  0.0000852600000000 ]  - [   0.0004061200000000, -0.0000218800000000, -0.0007885200000000 ]  - [  -0.0001965300000000,  0.0001742700000000, -0.0000035000000000 ]  - [  -0.0001750700000000, -0.0001987000000000, -0.0001028600000000 ]  - [   0.0001419100000000, -0.0002313800000000,  0.0001233200000000 ]  - [   0.0000679400000000, -0.0000765500000000, -0.0000107300000000 ]  - [  -0.0000151600000000,  0.0000004800000000, -0.0001251200000000 ]  - [   0.0000684500000000,  0.0000881900000000,  0.0001453500000000 ]  - [   0.0039717000000000,  0.0024006300000000,  0.0027476000000000 ]  - [  -0.0005344400000000, -0.0000141400000000, -0.0001353500000000 ]  - [  -0.0000131300000000,  0.0000588700000000,  0.0000046900000000 ]  - [   0.0000356800000000, -0.0002104000000000,  0.0001337700000000 ]  - [  -0.0000170400000000, -0.0000657900000000, -0.0000263700000000 ]  - [  -0.0007762500000000,  0.0003647500000000, -0.0005184000000000 ]  - [  -0.0001657700000000,  0.0001188300000000, -0.0000946700000000 ]  - [   0.0006348000000000,  0.0000464900000000,  0.0003846500000000 ]  - [  -0.0015251400000000,  0.0006279700000000, -0.0005660400000000 ]  - [   0.0000175600000000, -0.0001066300000000,  0.0000096600000000 ]  - [   0.0000054300000000, -0.0000786600000000,  0.0000378400000000 ]  - [   0.0001834000000000, -0.0001970700000000,  0.0001057800000000 ]  - [  -0.0001064900000000, -0.0000565700000000,  0.0000091100000000 ]  - [   0.0002817600000000,  0.0000961500000000, -0.0003888200000000 ]  - [   0.0000022200000000,  0.0001287600000000, -0.0002520800000000 ]  - [  -0.0000992100000000, -0.0001957900000000, -0.0000271800000000 ]  - [   0.0000391300000000, -0.0000460100000000,  0.0000111700000000 ]  - [  -0.0000048700000000, -0.0000398300000000,  0.0000765900000000 ]  - [   0.0000974600000000,  0.0003099800000000,  0.0000637200000000 ]  - [   0.0088188500000000,  0.0218531000000000, -0.0086764500000000 ]  - [  -0.0002431300000000, -0.0001294600000000, -0.0001252700000000 ]  - [  -0.0001539100000000, -0.0005556000000000,  0.0003157300000000 ]  - [  -0.0000406300000000, -0.0000737100000000, -0.0000110600000000 ]  - [   0.0005351200000000, -0.0004395400000000, -0.0005831800000000 ]  - [  -0.0000162100000000,  0.0000255300000000, -0.0000397500000000 ]  - [  -0.0010429900000000, -0.0015257700000000, -0.0012450100000000 ]  - [   0.0000929900000000,  0.0000803300000000,  0.0001992300000000 ]  - [   0.0001209800000000, -0.0000712100000000,  0.0000716200000000 ]  - [  -0.0000729100000000,  0.0000167600000000, -0.0000406100000000 ]  - [  -0.0001909100000000,  0.0005651100000000, -0.0002081900000000 ]  - [  -0.0000321000000000, -0.0000663700000000, -0.0000424500000000 ]- atom:    1  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0122004500000000,  0.1623695900000000,  0.0052886300000000 ]  - [  -0.0197262600000000,  0.0086786300000000,  0.0052431400000000 ]  - [  -0.0193598900000000,  0.0075634000000000,  0.0055656200000000 ]  - [  -0.0197712800000000,  0.0083833500000000,  0.0055096700000000 ]  - [  -0.0200714200000000,  0.0075512700000000,  0.0053569900000000 ]  - [  -0.0197548000000000,  0.0083829100000000,  0.0055231200000000 ]  - [  -0.0205472200000000,  0.0077675400000000,  0.0051739200000000 ]  - [  -0.0195791700000000,  0.0080356900000000,  0.0057455500000000 ]  - [  -0.0197529600000000,  0.0085364500000000,  0.0054667900000000 ]  - [  -0.0200408900000000,  0.0084180500000000,  0.0053371000000000 ]  - [  -0.0198262800000000,  0.0085351600000000,  0.0053872300000000 ]  - [  -0.0197284100000000,  0.0084168100000000,  0.0056166300000000 ]  - [   0.0173396300000000,  0.0030161700000000, -0.0047451100000000 ]  - [   0.0198593200000000,  0.0085260400000000, -0.0054232800000000 ]  - [   0.0198165900000000,  0.0084394500000000, -0.0052930600000000 ]  - [   0.0197678600000000,  0.0084111300000000, -0.0054766300000000 ]  - [   0.0241762100000000,  0.0029255600000000, -0.0095906500000000 ]  - [   0.0198798500000000,  0.0085255700000000, -0.0056232000000000 ]  - [   0.0205596600000000,  0.0075395000000000, -0.0063564400000000 ]  - [   0.0199398900000000,  0.0084642800000000, -0.0055578600000000 ]  - [   0.0197671200000000,  0.0083413600000000, -0.0054867200000000 ]  - [   0.0197589900000000,  0.0084973200000000, -0.0054574000000000 ]  - [   0.0200040100000000,  0.0075331800000000, -0.0060987600000000 ]  - [   0.0196002200000000,  0.0084622400000000, -0.0053917900000000 ]  - [  -0.0198824600000000, -0.0084403500000000,  0.0057774200000000 ]  - [  -0.0198214500000000, -0.0083539900000000,  0.0055444800000000 ]  - [  -0.0197847700000000, -0.0084173600000000,  0.0055416100000000 ]  - [  -0.0197363800000000, -0.0084634700000000,  0.0055265000000000 ]  - [  -0.0231925600000000, -0.0060310800000000,  0.0108804300000000 ]  - [  -0.0198941500000000, -0.0081477400000000,  0.0055616400000000 ]  - [  -0.0199082800000000, -0.0084282700000000,  0.0068598800000000 ]  - [  -0.0198473700000000, -0.0083529300000000,  0.0055951700000000 ]  - [  -0.0197522200000000, -0.0084167400000000,  0.0054411200000000 ]  - [  -0.0197467100000000, -0.0084636600000000,  0.0055171600000000 ]  - [  -0.0187004700000000, -0.0060522300000000,  0.0034121700000000 ]  - [  -0.0198766700000000, -0.0081451300000000,  0.0055172300000000 ]  - [   0.0277712500000000, -0.0535674900000000, -0.0390211200000000 ]  - [   0.0197389200000000, -0.0084924500000000, -0.0053384100000000 ]  - [   0.0198004900000000, -0.0084504700000000, -0.0051805700000000 ]  - [   0.0197712900000000, -0.0084995800000000, -0.0055045900000000 ]  - [   0.0188891800000000, -0.0198212600000000,  0.0002361800000000 ]  - [   0.0197216200000000, -0.0085452100000000, -0.0055444700000000 ]  - [   0.0167221100000000, -0.0072706100000000, -0.0011769500000000 ]  - [   0.0193260400000000, -0.0097598000000000, -0.0044171600000000 ]  - [   0.0197651200000000, -0.0086548600000000, -0.0055791900000000 ]  - [   0.0198023900000000, -0.0086569000000000, -0.0053910800000000 ]  - [   0.0200003300000000, -0.0087646400000000, -0.0056941700000000 ]  - [   0.0198482800000000, -0.0084935500000000, -0.0054445400000000 ]  - [  -0.0205339800000000,  0.0085953500000000,  0.0057172500000000 ]  - [  -0.0199504800000000,  0.0084760500000000,  0.0053601700000000 ]  - [  -0.0197747300000000,  0.0084344500000000,  0.0054738400000000 ]  - [  -0.0197396500000000,  0.0084341400000000,  0.0054873000000000 ]  - [  -0.0193352400000000,  0.0084798500000000,  0.0062657700000000 ]  - [  -0.0207020000000000,  0.0085990000000000,  0.0055161100000000 ]  - [  -0.0197131900000000,  0.0084357400000000,  0.0053252100000000 ]  - [  -0.0198621700000000,  0.0084339500000000,  0.0055664100000000 ]  - [  -0.0197460800000000,  0.0084047600000000,  0.0055192100000000 ]  - [  -0.0197061600000000,  0.0084044600000000,  0.0054947000000000 ]  - [  -0.0199501700000000,  0.0084327200000000,  0.0058520200000000 ]  - [  -0.0196054700000000,  0.0084362100000000,  0.0056235900000000 ]  - [   0.0195293600000000,  0.0088638500000000, -0.0055065700000000 ]  - [   0.0170503700000000,  0.0016680200000000, -0.0076551600000000 ]  - [   0.0196751800000000,  0.0083184900000000, -0.0054800300000000 ]  - [   0.0195807000000000,  0.0081960500000000, -0.0054656100000000 ]  - [   0.0198467200000000,  0.0083172800000000, -0.0054986200000000 ]  - [   0.0197469200000000,  0.0081917100000000, -0.0058402600000000 ]  - [   0.0203568500000000,  0.0099836700000000, -0.0057096600000000 ]  - [   0.0196446400000000,  0.0085397700000000, -0.0049535300000000 ]  - [   0.0195365800000000,  0.0083902700000000, -0.0055637900000000 ]  - [   0.0198144800000000,  0.0084080000000000, -0.0054673800000000 ]  - [   0.0198769200000000,  0.0083886500000000, -0.0054298700000000 ]  - [   0.0197849500000000,  0.0084074000000000, -0.0054586100000000 ]  - [  -0.0232978900000000, -0.0080804700000000,  0.0062115700000000 ]  - [  -0.0196433700000000, -0.0083628600000000,  0.0051189500000000 ]  - [  -0.0198012000000000, -0.0084355500000000,  0.0056096800000000 ]  - [  -0.0198034100000000, -0.0085196200000000,  0.0055301400000000 ]  - [  -0.0198587500000000, -0.0090085600000000,  0.0059540400000000 ]  - [  -0.0197123400000000, -0.0085753200000000,  0.0055356100000000 ]  - [  -0.0198316100000000, -0.0083629200000000,  0.0054177600000000 ]  - [  -0.0144266900000000, -0.0081061000000000,  0.0073964500000000 ]  - [  -0.0197899100000000, -0.0085196300000000,  0.0054790500000000 ]  - [  -0.0196867200000000, -0.0084360600000000,  0.0055352600000000 ]  - [  -0.0196733900000000, -0.0085755700000000,  0.0054539800000000 ]  - [  -0.0191217400000000, -0.0090101000000000,  0.0057990400000000 ]  - [   0.0198546100000000, -0.0088833800000000, -0.0055014100000000 ]  - [   0.0197765100000000, -0.0085233800000000, -0.0054309000000000 ]  - [   0.0198239000000000, -0.0086336300000000, -0.0055007500000000 ]  - [   0.0197242900000000, -0.0085472400000000, -0.0055382800000000 ]  - [   0.0204317500000000, -0.0077863300000000, -0.0051397700000000 ]  - [   0.0196133700000000, -0.0085797400000000, -0.0060516900000000 ]  - [   0.0197754100000000, -0.0087076900000000, -0.0056839200000000 ]  - [   0.0197539500000000, -0.0085823100000000, -0.0054438900000000 ]  - [   0.0197853600000000, -0.0085353800000000, -0.0055569200000000 ]  - [   0.0196155900000000, -0.0083880000000000, -0.0054888600000000 ]  - [   0.0199365700000000, -0.0083304700000000, -0.0055121800000000 ]  - [   0.0188724700000000, -0.0079051600000000, -0.0063525900000000 ]  - [   0.0006791100000000, -0.0033952100000000, -0.0036061200000000 ]  - [   0.0000092200000000,  0.0000053000000000, -0.0000342900000000 ]  - [   0.0001235200000000, -0.0000163400000000, -0.0001850600000000 ]  - [  -0.0000085700000000,  0.0000680500000000,  0.0000102500000000 ]  - [  -0.0011384300000000, -0.0546348200000000,  0.0159441300000000 ]  - [  -0.0000134900000000, -0.0001089200000000,  0.0001070600000000 ]  - [   0.0004252700000000, -0.0001054900000000, -0.0007193300000000 ]  - [   0.0004690300000000, -0.0000566800000000,  0.0002551800000000 ]  - [   0.0000209100000000,  0.0002490600000000,  0.0000827300000000 ]  - [   0.0000305100000000,  0.0000022500000000, -0.0000860500000000 ]  - [  -0.0004033700000000,  0.0000147200000000,  0.0007924400000000 ]  - [   0.0001977300000000, -0.0001725100000000,  0.0000047800000000 ]  - [   0.0001752500000000,  0.0001971500000000,  0.0001044400000000 ]  - [  -0.0001435600000000,  0.0002291700000000, -0.0001212600000000 ]  - [  -0.0000688400000000,  0.0000781000000000,  0.0000111900000000 ]  - [   0.0000158600000000,  0.0000002200000000,  0.0001268000000000 ]  - [  -0.0000716900000000, -0.0000884100000000, -0.0001476800000000 ]  - [  -0.0039612200000000, -0.0023834300000000, -0.0027448600000000 ]  - [   0.0005350000000000,  0.0000122200000000,  0.0001280000000000 ]  - [   0.0000103100000000, -0.0000588500000000, -0.0000037400000000 ]  - [  -0.0000367000000000,  0.0002136600000000, -0.0001359900000000 ]  - [   0.0000170100000000,  0.0000670300000000,  0.0000263400000000 ]  - [   0.0007833400000000, -0.0003643100000000,  0.0005183900000000 ]  - [   0.0001653200000000, -0.0001212700000000,  0.0000938500000000 ]  - [  -0.0006285000000000, -0.0000365000000000, -0.0003951700000000 ]  - [   0.0015184700000000, -0.0006384300000000,  0.0005589800000000 ]  - [  -0.0000164100000000,  0.0001074800000000, -0.0000097900000000 ]  - [  -0.0000047500000000,  0.0000802600000000, -0.0000376900000000 ]  - [  -0.0001837100000000,  0.0002005600000000, -0.0001069900000000 ]  - [   0.0001079900000000,  0.0000577900000000, -0.0000109400000000 ]  - [  -0.0002833000000000, -0.0000979900000000,  0.0003882900000000 ]  - [   0.0000012300000000, -0.0001315300000000,  0.0002559900000000 ]  - [   0.0001001600000000,  0.0001982700000000,  0.0000266700000000 ]  - [  -0.0000390500000000,  0.0000468700000000, -0.0000117700000000 ]  - [   0.0000058000000000,  0.0000412900000000, -0.0000775300000000 ]  - [  -0.0000984100000000, -0.0003106000000000, -0.0000634300000000 ]  - [  -0.0085715700000000, -0.0218129800000000,  0.0084684500000000 ]  - [   0.0002487400000000,  0.0001260200000000,  0.0001259600000000 ]  - [   0.0001491600000000,  0.0005600300000000, -0.0003119800000000 ]  - [   0.0000402700000000,  0.0000743000000000,  0.0000112600000000 ]  - [  -0.0005492400000000,  0.0004376900000000,  0.0006063800000000 ]  - [   0.0000156000000000, -0.0000245700000000,  0.0000398500000000 ]  - [   0.0010291500000000,  0.0015517200000000,  0.0012518600000000 ]  - [  -0.0000940700000000, -0.0000828400000000, -0.0001984900000000 ]  - [  -0.0001211500000000,  0.0000724200000000, -0.0000703400000000 ]  - [   0.0000726200000000, -0.0000161000000000,  0.0000407700000000 ]  - [   0.0001934800000000, -0.0005766600000000,  0.0002098000000000 ]  - [   0.0000309800000000,  0.0000675800000000,  0.0000435500000000 ]- atom:    1  displacement:    [  -0.0052387268174350,  0.0000000000000000,  0.0085179657977881 ]  forces:  - [   0.0641248200000000,  0.0104714800000000, -0.1307830000000000 ]  - [  -0.0197395200000000,  0.0086871800000000,  0.0052660100000000 ]  - [  -0.0196270300000000,  0.0084185500000000,  0.0060997100000000 ]  - [  -0.0197737600000000,  0.0084339700000000,  0.0055145500000000 ]  - [  -0.0195695700000000,  0.0086021700000000,  0.0061338300000000 ]  - [  -0.0197880100000000,  0.0084368400000000,  0.0055056400000000 ]  - [  -0.0202338600000000,  0.0083152700000000,  0.0057492800000000 ]  - [  -0.0194132000000000,  0.0083354700000000,  0.0047505600000000 ]  - [  -0.0197314600000000,  0.0085131500000000,  0.0054648900000000 ]  - [  -0.0196552900000000,  0.0083681500000000,  0.0053571900000000 ]  - [  -0.0196162800000000,  0.0084830400000000,  0.0055379700000000 ]  - [  -0.0197192100000000,  0.0084435900000000,  0.0053178800000000 ]  - [   0.0204257100000000,  0.0027814800000000, -0.0083528900000000 ]  - [   0.0197017900000000,  0.0082849700000000, -0.0055230600000000 ]  - [   0.0197466500000000,  0.0085964300000000, -0.0055386100000000 ]  - [   0.0197555200000000,  0.0084659500000000, -0.0054896800000000 ]  - [   0.0202676400000000,  0.0103977400000000, -0.0084611400000000 ]  - [   0.0198434300000000,  0.0084638800000000, -0.0054349300000000 ]  - [   0.0195336300000000,  0.0078146400000000, -0.0056835400000000 ]  - [   0.0200738500000000,  0.0086293500000000, -0.0057895700000000 ]  - [   0.0196976000000000,  0.0084585700000000, -0.0054482200000000 ]  - [   0.0198135100000000,  0.0084870400000000, -0.0056181000000000 ]  - [   0.0199897300000000,  0.0072879000000000, -0.0053922000000000 ]  - [   0.0199517200000000,  0.0083093400000000, -0.0058656300000000 ]  - [  -0.0206339900000000, -0.0072029100000000,  0.0060246800000000 ]  - [  -0.0198664200000000, -0.0083244800000000,  0.0057327300000000 ]  - [  -0.0197961000000000, -0.0085018800000000,  0.0054307400000000 ]  - [  -0.0197492600000000, -0.0084431300000000,  0.0055572600000000 ]  - [  -0.0225875500000000, -0.0108267600000000,  0.0110025600000000 ]  - [  -0.0199124900000000, -0.0083799800000000,  0.0056172900000000 ]  - [  -0.0199776000000000, -0.0081516200000000,  0.0064226800000000 ]  - [  -0.0198865900000000, -0.0083803700000000,  0.0057224800000000 ]  - [  -0.0197339100000000, -0.0084041500000000,  0.0054674100000000 ]  - [  -0.0197991000000000, -0.0084397800000000,  0.0055269300000000 ]  - [  -0.0215407100000000, -0.0022050300000000,  0.0115423500000000 ]  - [  -0.0200769200000000, -0.0083298900000000,  0.0055165300000000 ]  - [   0.0062088500000000,  0.0255805500000000,  0.0440905700000000 ]  - [   0.0199084900000000, -0.0085990600000000, -0.0055631500000000 ]  - [   0.0197138200000000, -0.0087095800000000, -0.0052464500000000 ]  - [   0.0197351700000000, -0.0084412200000000, -0.0054538000000000 ]  - [   0.0209373800000000, -0.0137366900000000, -0.0068048600000000 ]  - [   0.0197756400000000, -0.0084337300000000, -0.0054324200000000 ]  - [   0.0112645600000000, -0.0136676800000000,  0.0031155300000000 ]  - [   0.0187647200000000, -0.0095971200000000, -0.0041953500000000 ]  - [   0.0196372200000000, -0.0083822900000000, -0.0053725200000000 ]  - [   0.0197008700000000, -0.0085224700000000, -0.0052414600000000 ]  - [   0.0194968500000000, -0.0081656700000000, -0.0051981200000000 ]  - [   0.0195573100000000, -0.0084518700000000, -0.0054582000000000 ]  - [  -0.0207354200000000,  0.0079491100000000,  0.0056419200000000 ]  - [  -0.0198248300000000,  0.0080240300000000,  0.0054152100000000 ]  - [  -0.0198062400000000,  0.0084717500000000,  0.0055478200000000 ]  - [  -0.0198122100000000,  0.0084645800000000,  0.0055454900000000 ]  - [  -0.0200987600000000,  0.0084694800000000,  0.0052484600000000 ]  - [  -0.0201405100000000,  0.0078562600000000,  0.0060106300000000 ]  - [  -0.0198876200000000,  0.0084291400000000,  0.0055253700000000 ]  - [  -0.0198014900000000,  0.0080569000000000,  0.0054767300000000 ]  - [  -0.0197933800000000,  0.0084828100000000,  0.0054861400000000 ]  - [  -0.0197807400000000,  0.0084413600000000,  0.0054932700000000 ]  - [  -0.0198293800000000,  0.0083409900000000,  0.0054627300000000 ]  - [  -0.0201889500000000,  0.0086249700000000,  0.0053348100000000 ]  - [   0.0190497100000000,  0.0085640400000000, -0.0053726500000000 ]  - [   0.0014995500000000,  0.0080256100000000, -0.0000602900000000 ]  - [   0.0197412200000000,  0.0084059700000000, -0.0055253300000000 ]  - [   0.0193200000000000,  0.0081675700000000, -0.0052580200000000 ]  - [   0.0197179100000000,  0.0085119300000000, -0.0055394100000000 ]  - [   0.0197052600000000,  0.0085760100000000, -0.0050219300000000 ]  - [   0.0188149500000000,  0.0079593500000000, -0.0044905200000000 ]  - [   0.0191599100000000,  0.0089767300000000, -0.0049737300000000 ]  - [   0.0199176900000000,  0.0084490000000000, -0.0052686400000000 ]  - [   0.0197562200000000,  0.0084740100000000, -0.0055574600000000 ]  - [   0.0196483400000000,  0.0085131100000000, -0.0054338000000000 ]  - [   0.0197313300000000,  0.0084497800000000, -0.0055737500000000 ]  - [  -0.0171315700000000, -0.0096304500000000,  0.0039045200000000 ]  - [  -0.0193537600000000, -0.0084851400000000,  0.0062953500000000 ]  - [  -0.0196697100000000, -0.0084602800000000,  0.0052680700000000 ]  - [  -0.0197722400000000, -0.0084524500000000,  0.0055865500000000 ]  - [  -0.0195751300000000, -0.0085289900000000,  0.0053489100000000 ]  - [  -0.0199033500000000, -0.0085342700000000,  0.0055634100000000 ]  - [  -0.0201062100000000, -0.0088334600000000,  0.0058205300000000 ]  - [  -0.0137401500000000, -0.0059913500000000,  0.0060010500000000 ]  - [  -0.0197676400000000, -0.0084022700000000,  0.0055897300000000 ]  - [  -0.0194680100000000, -0.0083369000000000,  0.0053906800000000 ]  - [  -0.0199011000000000, -0.0084455800000000,  0.0055650500000000 ]  - [  -0.0200074300000000, -0.0080119200000000,  0.0050866800000000 ]  - [   0.0202835000000000, -0.0083973400000000, -0.0057418200000000 ]  - [   0.0196769500000000, -0.0085003600000000, -0.0054701200000000 ]  - [   0.0197925700000000, -0.0084161600000000, -0.0055479800000000 ]  - [   0.0197760000000000, -0.0084363300000000, -0.0054640700000000 ]  - [   0.0202734600000000, -0.0084079500000000, -0.0061830600000000 ]  - [   0.0198843300000000, -0.0080607500000000, -0.0071027800000000 ]  - [   0.0197556300000000, -0.0082878500000000, -0.0055440400000000 ]  - [   0.0199377300000000, -0.0085016900000000, -0.0056159200000000 ]  - [   0.0196825700000000, -0.0083892800000000, -0.0054432600000000 ]  - [   0.0198543200000000, -0.0085352900000000, -0.0054768300000000 ]  - [   0.0198009900000000, -0.0083483400000000, -0.0054512200000000 ]  - [   0.0216620700000000, -0.0082071400000000, -0.0036285700000000 ]  - [  -0.0007145300000000, -0.0004028800000000, -0.0026868900000000 ]  - [  -0.0000078100000000,  0.0001161200000000, -0.0000819900000000 ]  - [   0.0000779100000000, -0.0003959600000000, -0.0002398500000000 ]  - [   0.0000260300000000, -0.0000198100000000,  0.0000223800000000 ]  - [  -0.0102417100000000, -0.0136070700000000,  0.0212419100000000 ]  - [  -0.0000049200000000, -0.0000233500000000, -0.0000937400000000 ]  - [  -0.0002918300000000,  0.0002489600000000,  0.0001532900000000 ]  - [   0.0006171600000000, -0.0001391800000000,  0.0002267500000000 ]  - [   0.0000073000000000, -0.0001848800000000, -0.0001134300000000 ]  - [   0.0000297200000000, -0.0000055100000000, -0.0000210300000000 ]  - [  -0.0001745200000000, -0.0007059400000000, -0.0004814600000000 ]  - [  -0.0002472100000000,  0.0000015500000000, -0.0000124200000000 ]  - [   0.0000731500000000,  0.0001003900000000, -0.0000563600000000 ]  - [  -0.0002324700000000,  0.0001999200000000,  0.0001048700000000 ]  - [   0.0000633300000000, -0.0000237700000000,  0.0000055900000000 ]  - [   0.0000264400000000,  0.0000799200000000, -0.0001160700000000 ]  - [   0.0001639600000000, -0.0000652600000000, -0.0001277100000000 ]  - [   0.0016621100000000,  0.0000302400000000,  0.0007459100000000 ]  - [  -0.0005817900000000,  0.0000406400000000,  0.0001098100000000 ]  - [  -0.0001846200000000,  0.0000447500000000,  0.0002776100000000 ]  - [  -0.0000095100000000, -0.0001062200000000,  0.0000502300000000 ]  - [  -0.0000191200000000,  0.0000087300000000, -0.0000474200000000 ]  - [   0.0002991900000000, -0.0000351100000000,  0.0001622500000000 ]  - [   0.0004135400000000, -0.0001200000000000,  0.0000975800000000 ]  - [  -0.0003422100000000,  0.0002379400000000, -0.0001185300000000 ]  - [  -0.0054013000000000,  0.0002296000000000, -0.0015199600000000 ]  - [  -0.0000761400000000,  0.0000126100000000,  0.0000567100000000 ]  - [   0.0000672900000000,  0.0000133700000000, -0.0000272900000000 ]  - [   0.0001349400000000, -0.0000714400000000,  0.0000221100000000 ]  - [   0.0000327500000000, -0.0000063100000000, -0.0000873600000000 ]  - [   0.0000521900000000,  0.0000425100000000, -0.0002699000000000 ]  - [   0.0000201300000000, -0.0002101300000000,  0.0015235300000000 ]  - [  -0.0000744800000000, -0.0001593600000000,  0.0000021600000000 ]  - [  -0.0000233000000000,  0.0000942700000000,  0.0000721800000000 ]  - [   0.0000373600000000, -0.0000269300000000, -0.0000783900000000 ]  - [   0.0002083200000000,  0.0002827900000000, -0.0000226100000000 ]  - [  -0.0308775000000000, -0.0128369800000000,  0.0399970800000000 ]  - [   0.0002728800000000, -0.0000263400000000,  0.0002507000000000 ]  - [   0.0000945200000000, -0.0006404300000000, -0.0003026700000000 ]  - [  -0.0000115500000000,  0.0000381900000000, -0.0000627500000000 ]  - [   0.0002663000000000, -0.0007054900000000,  0.0002286900000000 ]  - [   0.0000121700000000,  0.0000220700000000, -0.0000078900000000 ]  - [  -0.0007533000000000,  0.0029782900000000,  0.0039231600000000 ]  - [   0.0000140300000000,  0.0000364800000000,  0.0002617000000000 ]  - [   0.0000752300000000,  0.0000307600000000, -0.0000055300000000 ]  - [   0.0000657800000000, -0.0000602200000000,  0.0000214700000000 ]  - [   0.0000016600000000,  0.0008929800000000,  0.0000412500000000 ]  - [  -0.0000906200000000, -0.0000567800000000, -0.0000018900000000 ]- atom:    1  displacement:    [   0.0052387268174350,  0.0000000000000000, -0.0085179657977881 ]  forces:  - [  -0.1057010800000000,  0.0042906800000000,  0.1427164400000000 ]  - [  -0.0197891700000000,  0.0082163100000000,  0.0057306000000000 ]  - [  -0.0198979500000000,  0.0084894600000000,  0.0048960700000000 ]  - [  -0.0197486300000000,  0.0084693800000000,  0.0054819900000000 ]  - [  -0.0199520800000000,  0.0083036500000000,  0.0048615800000000 ]  - [  -0.0197344700000000,  0.0084666600000000,  0.0054905500000000 ]  - [  -0.0193005200000000,  0.0085862500000000,  0.0052383800000000 ]  - [  -0.0201122300000000,  0.0085719500000000,  0.0062474600000000 ]  - [  -0.0197923000000000,  0.0083904400000000,  0.0055302700000000 ]  - [  -0.0198661800000000,  0.0085359400000000,  0.0056407000000000 ]  - [  -0.0199081100000000,  0.0084211600000000,  0.0054614400000000 ]  - [  -0.0198035900000000,  0.0084613600000000,  0.0056791800000000 ]  - [   0.0190807600000000,  0.0142183100000000, -0.0025928900000000 ]  - [   0.0198216200000000,  0.0086229600000000, -0.0054736700000000 ]  - [   0.0197757300000000,  0.0083096000000000, -0.0054572300000000 ]  - [   0.0197668100000000,  0.0084378300000000, -0.0055056300000000 ]  - [   0.0192377200000000,  0.0065470100000000, -0.0025071800000000 ]  - [   0.0196779400000000,  0.0084407900000000, -0.0055609900000000 ]  - [   0.0199993300000000,  0.0090810300000000, -0.0053234700000000 ]  - [   0.0194426300000000,  0.0082762300000000, -0.0052058100000000 ]  - [   0.0198250800000000,  0.0084464100000000, -0.0055463600000000 ]  - [   0.0197092400000000,  0.0084168800000000, -0.0053763300000000 ]  - [   0.0195330500000000,  0.0095922400000000, -0.0055996100000000 ]  - [   0.0195710900000000,  0.0085988300000000, -0.0051276500000000 ]  - [  -0.0188881100000000, -0.0096960000000000,  0.0049749500000000 ]  - [  -0.0196550800000000, -0.0085814800000000,  0.0052591600000000 ]  - [  -0.0197282000000000, -0.0084016300000000,  0.0055652100000000 ]  - [  -0.0197734400000000, -0.0084612300000000,  0.0054372900000000 ]  - [  -0.0169646600000000, -0.0061242900000000,  0.0000508400000000 ]  - [  -0.0196100700000000, -0.0085301900000000,  0.0053776000000000 ]  - [  -0.0195421700000000, -0.0087616200000000,  0.0045668800000000 ]  - [  -0.0196376100000000, -0.0085249700000000,  0.0052721300000000 ]  - [  -0.0197873300000000, -0.0085020400000000,  0.0055274500000000 ]  - [  -0.0197240900000000, -0.0084637300000000,  0.0054680500000000 ]  - [  -0.0179450700000000, -0.0148624500000000, -0.0006565000000000 ]  - [  -0.0194471100000000, -0.0085753700000000,  0.0054781400000000 ]  - [   0.0333029700000000, -0.0411836700000000, -0.0539642100000000 ]  - [   0.0196169700000000, -0.0083031000000000, -0.0054350200000000 ]  - [   0.0198083300000000, -0.0081997300000000, -0.0057490500000000 ]  - [   0.0197880100000000, -0.0084624900000000, -0.0055431900000000 ]  - [   0.0185827100000000, -0.0031464800000000, -0.0042040500000000 ]  - [   0.0197473200000000, -0.0084700000000000, -0.0055637300000000 ]  - [   0.0284497300000000, -0.0031403200000000, -0.0143185000000000 ]  - [   0.0207538100000000, -0.0072908000000000, -0.0068159300000000 ]  - [   0.0198871100000000, -0.0085196600000000, -0.0056252500000000 ]  - [   0.0198208400000000, -0.0083809500000000, -0.0057556900000000 ]  - [   0.0200267600000000, -0.0087467400000000, -0.0057993700000000 ]  - [   0.0199656800000000, -0.0084521700000000, -0.0055380400000000 ]  - [  -0.0187762600000000,  0.0089500100000000,  0.0053526200000000 ]  - [  -0.0196989900000000,  0.0088778800000000,  0.0055734600000000 ]  - [  -0.0197151600000000,  0.0084318300000000,  0.0054470900000000 ]  - [  -0.0197109200000000,  0.0084391200000000,  0.0054510600000000 ]  - [  -0.0194240100000000,  0.0084363200000000,  0.0057441800000000 ]  - [  -0.0193794000000000,  0.0090458600000000,  0.0049846500000000 ]  - [  -0.0196383400000000,  0.0084767300000000,  0.0054755700000000 ]  - [  -0.0197198400000000,  0.0088507000000000,  0.0055154400000000 ]  - [  -0.0197292300000000,  0.0084207100000000,  0.0055102600000000 ]  - [  -0.0197417500000000,  0.0084621600000000,  0.0055018800000000 ]  - [  -0.0196910400000000,  0.0085644800000000,  0.0055363300000000 ]  - [  -0.0193279200000000,  0.0082791800000000,  0.0056611700000000 ]  - [   0.0204791300000000,  0.0083394800000000, -0.0056240700000000 ]  - [   0.0382704000000000,  0.0088939200000000, -0.0109999700000000 ]  - [   0.0197818800000000,  0.0084971400000000, -0.0054703400000000 ]  - [   0.0202015100000000,  0.0087344700000000, -0.0057360800000000 ]  - [   0.0198051200000000,  0.0083919000000000, -0.0054559100000000 ]  - [   0.0198177300000000,  0.0083279200000000, -0.0059730100000000 ]  - [   0.0207049800000000,  0.0089504000000000, -0.0065023700000000 ]  - [   0.0203609400000000,  0.0079300400000000, -0.0060176400000000 ]  - [   0.0196034200000000,  0.0084570400000000, -0.0057279800000000 ]  - [   0.0197667900000000,  0.0084308800000000, -0.0054364200000000 ]  - [   0.0198722700000000,  0.0083890900000000, -0.0055621100000000 ]  - [   0.0197923500000000,  0.0084537000000000, -0.0054215500000000 ]  - [  -0.0224023100000000, -0.0072834700000000,  0.0070995400000000 ]  - [  -0.0201705400000000, -0.0084213100000000,  0.0047107400000000 ]  - [  -0.0198529700000000, -0.0084429100000000,  0.0057289500000000 ]  - [  -0.0197511400000000, -0.0084511800000000,  0.0054078000000000 ]  - [  -0.0199449400000000, -0.0083745000000000,  0.0056416300000000 ]  - [  -0.0196188600000000, -0.0083706700000000,  0.0054315800000000 ]  - [  -0.0194125500000000, -0.0080665700000000,  0.0051650100000000 ]  - [  -0.0258123300000000, -0.0109116400000000,  0.0050132600000000 ]  - [  -0.0197554900000000, -0.0085013400000000,  0.0054054900000000 ]  - [  -0.0200539200000000, -0.0085663000000000,  0.0056038700000000 ]  - [  -0.0196220500000000, -0.0084585700000000,  0.0054299900000000 ]  - [  -0.0195171600000000, -0.0088907800000000,  0.0059083100000000 ]  - [   0.0192344600000000, -0.0085044800000000, -0.0052492500000000 ]  - [   0.0198454800000000, -0.0084038400000000, -0.0055264400000000 ]  - [   0.0197292700000000, -0.0084863300000000, -0.0054470600000000 ]  - [   0.0197470200000000, -0.0084674200000000, -0.0055316600000000 ]  - [   0.0192431600000000, -0.0084923300000000, -0.0048134600000000 ]  - [   0.0196375300000000, -0.0088431400000000, -0.0039027400000000 ]  - [   0.0197697900000000, -0.0086201000000000, -0.0054545200000000 ]  - [   0.0195804600000000, -0.0084010500000000, -0.0053780700000000 ]  - [   0.0198405500000000, -0.0085146400000000, -0.0055527400000000 ]  - [   0.0196672700000000, -0.0083676300000000, -0.0055187400000000 ]  - [   0.0197218600000000, -0.0085558500000000, -0.0055464100000000 ]  - [   0.0178413500000000, -0.0087121900000000, -0.0073958600000000 ]  - [   0.0006949300000000,  0.0004087800000000,  0.0027054500000000 ]  - [   0.0000076300000000, -0.0001156100000000,  0.0000811400000000 ]  - [  -0.0000783600000000,  0.0003924700000000,  0.0002390600000000 ]  - [  -0.0000256700000000,  0.0000205200000000, -0.0000220800000000 ]  - [   0.0102740700000000,  0.0132716400000000, -0.0211749700000000 ]  - [   0.0000065400000000,  0.0000239500000000,  0.0000932100000000 ]  - [   0.0003023300000000, -0.0002475700000000, -0.0001658000000000 ]  - [  -0.0006222800000000,  0.0001395100000000, -0.0002308200000000 ]  - [  -0.0000072800000000,  0.0001851100000000,  0.0001141100000000 ]  - [  -0.0000295400000000,  0.0000058000000000,  0.0000214900000000 ]  - [   0.0001736700000000,  0.0007413700000000,  0.0004817100000000 ]  - [   0.0002479500000000, -0.0000016400000000,  0.0000106000000000 ]  - [  -0.0000733600000000, -0.0001001000000000,  0.0000586500000000 ]  - [   0.0002346900000000, -0.0001987900000000, -0.0001080100000000 ]  - [  -0.0000637100000000,  0.0000238300000000, -0.0000056900000000 ]  - [  -0.0000251700000000, -0.0000796800000000,  0.0001165900000000 ]  - [  -0.0001593900000000,  0.0000656100000000,  0.0001307600000000 ]  - [  -0.0016526300000000, -0.0000162000000000, -0.0007044700000000 ]  - [   0.0005810300000000, -0.0000466200000000, -0.0001148800000000 ]  - [   0.0001859000000000, -0.0000453400000000, -0.0002742900000000 ]  - [   0.0000090600000000,  0.0001064300000000, -0.0000504800000000 ]  - [   0.0000201300000000, -0.0000092400000000,  0.0000472400000000 ]  - [  -0.0003015700000000,  0.0000381000000000, -0.0001632500000000 ]  - [  -0.0004100800000000,  0.0001197900000000, -0.0000963300000000 ]  - [   0.0003668000000000, -0.0002308000000000,  0.0001014500000000 ]  - [   0.0053753000000000, -0.0002115200000000,  0.0015186300000000 ]  - [   0.0000768000000000, -0.0000131800000000, -0.0000573500000000 ]  - [  -0.0000664400000000, -0.0000126500000000,  0.0000272000000000 ]  - [  -0.0001352100000000,  0.0000713500000000, -0.0000230500000000 ]  - [  -0.0000325500000000,  0.0000052500000000,  0.0000847400000000 ]  - [  -0.0000521800000000, -0.0000457300000000,  0.0002744800000000 ]  - [  -0.0000276900000000,  0.0002077000000000, -0.0015343000000000 ]  - [   0.0000739600000000,  0.0001612800000000, -0.0000022200000000 ]  - [   0.0000234000000000, -0.0000946700000000, -0.0000728700000000 ]  - [  -0.0000381200000000,  0.0000266100000000,  0.0000785000000000 ]  - [  -0.0002081400000000, -0.0002846200000000,  0.0000240700000000 ]  - [   0.0325794000000000,  0.0138375200000000, -0.0419527700000000 ]  - [  -0.0002613700000000,  0.0000227500000000, -0.0002428700000000 ]  - [  -0.0000923100000000,  0.0006377200000000,  0.0003097600000000 ]  - [   0.0000117300000000, -0.0000375100000000,  0.0000627300000000 ]  - [  -0.0002619800000000,  0.0007071600000000, -0.0002406900000000 ]  - [  -0.0000122400000000, -0.0000217800000000,  0.0000076300000000 ]  - [   0.0007202800000000, -0.0028991300000000, -0.0037969600000000 ]  - [  -0.0000115700000000, -0.0000365800000000, -0.0002571600000000 ]  - [  -0.0000728900000000, -0.0000282400000000,  0.0000016500000000 ]  - [  -0.0000666100000000,  0.0000607800000000, -0.0000212300000000 ]  - [   0.0000013300000000, -0.0008936300000000, -0.0000429800000000 ]  - [   0.0000918200000000,  0.0000568600000000,  0.0000021600000000 ]- atom:   97  displacement:    [   0.0099997648721329,  0.0000000000000000, -0.0000685747917075 ]  forces:  - [  -0.0189168800000000,  0.0077441100000000,  0.0052036600000000 ]  - [  -0.0197368900000000,  0.0084427000000000,  0.0055050800000000 ]  - [  -0.0074066000000000,  0.0095497900000000,  0.0009161200000000 ]  - [  -0.0197624300000000,  0.0084678600000000,  0.0054938100000000 ]  - [  -0.0197473900000000,  0.0083327600000000,  0.0056027800000000 ]  - [  -0.0197902300000000,  0.0084606100000000,  0.0055111000000000 ]  - [  -0.0196220300000000,  0.0080189400000000,  0.0052355800000000 ]  - [  -0.0201353400000000,  0.0079823600000000,  0.0059931900000000 ]  - [  -0.0196561300000000,  0.0088567100000000,  0.0053603600000000 ]  - [  -0.0197466500000000,  0.0082588700000000,  0.0052153300000000 ]  - [  -0.0198237900000000,  0.0084304900000000,  0.0054701500000000 ]  - [  -0.0198017700000000,  0.0084207200000000,  0.0055085000000000 ]  - [   0.0468402500000000, -0.0004904200000000, -0.0270332300000000 ]  - [   0.0204146600000000,  0.0086962800000000, -0.0047971100000000 ]  - [   0.0193513900000000,  0.0079099300000000, -0.0054440300000000 ]  - [   0.0197532100000000,  0.0084681400000000, -0.0054875600000000 ]  - [   0.0197337700000000,  0.0086069800000000, -0.0054042800000000 ]  - [   0.0197592900000000,  0.0084922700000000, -0.0055121000000000 ]  - [   0.0203290100000000,  0.0094877900000000, -0.0060147200000000 ]  - [   0.0195487500000000,  0.0083587100000000, -0.0056219400000000 ]  - [   0.0198674300000000,  0.0086475100000000, -0.0054309500000000 ]  - [   0.0198235200000000,  0.0084839000000000, -0.0055665700000000 ]  - [   0.0198503600000000,  0.0083324200000000, -0.0053558900000000 ]  - [   0.0197337300000000,  0.0085243600000000, -0.0054370600000000 ]  - [   0.0068155600000000, -0.0170222800000000, -0.0151047300000000 ]  - [  -0.0191080000000000, -0.0082060000000000,  0.0062244700000000 ]  - [  -0.0197895000000000, -0.0082996700000000,  0.0055948600000000 ]  - [  -0.0197630600000000, -0.0084113600000000,  0.0054831000000000 ]  - [  -0.0201756200000000, -0.0090021400000000,  0.0055539300000000 ]  - [  -0.0197703900000000, -0.0084366800000000,  0.0055063900000000 ]  - [  -0.0191782400000000, -0.0074328600000000,  0.0049313100000000 ]  - [  -0.0199851800000000, -0.0085430400000000,  0.0053797800000000 ]  - [  -0.0196731900000000, -0.0085736300000000,  0.0056397400000000 ]  - [  -0.0197898900000000, -0.0083793200000000,  0.0055585300000000 ]  - [  -0.0196547500000000, -0.0082659000000000,  0.0055618400000000 ]  - [  -0.0196996900000000, -0.0084214000000000,  0.0054294500000000 ]  - [   0.0321187000000000, -0.0072054700000000, -0.0101442300000000 ]  - [   0.0197623000000000, -0.0084410900000000, -0.0055055800000000 ]  - [   0.0205957100000000, -0.0091581400000000, -0.0057819300000000 ]  - [   0.0197875800000000, -0.0084618700000000, -0.0054903400000000 ]  - [   0.0197757200000000, -0.0085790800000000, -0.0053974000000000 ]  - [   0.0197330700000000, -0.0084430600000000, -0.0054854200000000 ]  - [   0.0198633900000000, -0.0080364200000000, -0.0056328200000000 ]  - [   0.0197719800000000, -0.0086528200000000, -0.0057801500000000 ]  - [   0.0199050800000000, -0.0088805900000000, -0.0057613100000000 ]  - [   0.0193859700000000, -0.0089199700000000, -0.0050016500000000 ]  - [   0.0197000700000000, -0.0084724900000000, -0.0055269600000000 ]  - [   0.0197211900000000, -0.0084830300000000, -0.0054873500000000 ]  - [  -0.0159640900000000,  0.0069155200000000,  0.0014790300000000 ]  - [  -0.0213748200000000,  0.0090766200000000,  0.0041011300000000 ]  - [  -0.0197671000000000,  0.0083444300000000,  0.0055329600000000 ]  - [  -0.0199538800000000,  0.0086342600000000,  0.0055393600000000 ]  - [  -0.0197176300000000,  0.0084563500000000,  0.0056037400000000 ]  - [  -0.0197455200000000,  0.0084696400000000,  0.0054175900000000 ]  - [  -0.0200771700000000,  0.0084550600000000,  0.0053327700000000 ]  - [  -0.0203838300000000,  0.0087338800000000,  0.0051877800000000 ]  - [  -0.0199626900000000,  0.0085511300000000,  0.0056205200000000 ]  - [  -0.0197936100000000,  0.0084454100000000,  0.0055215400000000 ]  - [  -0.0197870000000000,  0.0084908400000000,  0.0054546400000000 ]  - [  -0.0196610100000000,  0.0083526300000000,  0.0054728000000000 ]  - [   0.0195748100000000,  0.0086274600000000, -0.0055277400000000 ]  - [   0.0198928400000000,  0.0083094700000000, -0.0056890600000000 ]  - [   0.0195417500000000,  0.0083816500000000, -0.0054405000000000 ]  - [   0.0192120800000000,  0.0044997000000000, -0.0038773500000000 ]  - [   0.0197228500000000,  0.0083833100000000, -0.0054471100000000 ]  - [   0.0197901200000000,  0.0084650400000000, -0.0054476600000000 ]  - [   0.0214662900000000,  0.0089847100000000, -0.0051203600000000 ]  - [   0.0197663000000000,  0.0084640200000000, -0.0057133700000000 ]  - [   0.0193602400000000,  0.0092368300000000, -0.0053854300000000 ]  - [   0.0197236300000000,  0.0086179700000000, -0.0050454400000000 ]  - [   0.0197761300000000,  0.0084163900000000, -0.0054984400000000 ]  - [   0.0197955900000000,  0.0084689500000000, -0.0054992500000000 ]  - [  -0.0203410900000000, -0.0123947500000000,  0.0070630600000000 ]  - [  -0.0199802900000000, -0.0085198200000000,  0.0055530000000000 ]  - [  -0.0196297600000000, -0.0085934900000000,  0.0053013600000000 ]  - [  -0.0199487400000000, -0.0082785400000000,  0.0054710300000000 ]  - [  -0.0197335600000000, -0.0084362100000000,  0.0055455000000000 ]  - [  -0.0198002800000000, -0.0085201000000000,  0.0055489000000000 ]  - [  -0.0198033800000000, -0.0082881600000000,  0.0059615800000000 ]  - [  -0.0201493000000000, -0.0076844200000000,  0.0056035100000000 ]  - [  -0.0197556500000000, -0.0084406600000000,  0.0052813400000000 ]  - [  -0.0180540700000000, -0.0079173900000000,  0.0058528400000000 ]  - [  -0.0197287200000000, -0.0084351000000000,  0.0054954600000000 ]  - [  -0.0197458900000000, -0.0084863700000000,  0.0054948400000000 ]  - [   0.0180969300000000, -0.0078183600000000, -0.0069470800000000 ]  - [   0.0234919000000000, -0.0099513600000000, -0.0094752800000000 ]  - [   0.0197778000000000, -0.0084353200000000, -0.0055779400000000 ]  - [   0.0198054300000000, -0.0084469000000000, -0.0053920000000000 ]  - [   0.0195691800000000, -0.0082686600000000, -0.0054589800000000 ]  - [   0.0197603700000000, -0.0085591500000000, -0.0054585900000000 ]  - [   0.0191437900000000, -0.0081638800000000, -0.0058230400000000 ]  - [   0.0194767600000000, -0.0084505200000000, -0.0056695400000000 ]  - [   0.0198602900000000, -0.0085515100000000, -0.0055238700000000 ]  - [   0.0197375300000000, -0.0084129000000000, -0.0055403900000000 ]  - [   0.0197272200000000, -0.0084572600000000, -0.0054721300000000 ]  - [   0.0195623100000000, -0.0083563100000000, -0.0053769700000000 ]  - [  -0.0937581300000000,  0.0201380500000000,  0.0520923200000000 ]  - [  -0.0004373100000000, -0.0000716900000000, -0.0000110700000000 ]  - [  -0.0004958800000000,  0.0004734900000000, -0.0001162900000000 ]  - [  -0.0000282900000000,  0.0000066500000000, -0.0000246600000000 ]  - [  -0.0004979800000000,  0.0004722100000000, -0.0001180300000000 ]  - [  -0.0000273800000000,  0.0000072100000000, -0.0000243000000000 ]  - [  -0.0005032100000000, -0.0005120800000000,  0.0005098900000000 ]  - [   0.0004853200000000,  0.0000075500000000, -0.0001311400000000 ]  - [   0.0002772200000000,  0.0000908400000000, -0.0000899200000000 ]  - [   0.0002145200000000, -0.0000471800000000,  0.0000395800000000 ]  - [   0.0002778400000000,  0.0000866300000000, -0.0000912200000000 ]  - [   0.0002155000000000, -0.0000463000000000,  0.0000408400000000 ]  - [   0.0011183700000000, -0.0003257900000000,  0.0005987400000000 ]  - [   0.0035995100000000, -0.0006811300000000,  0.0026686600000000 ]  - [  -0.0000156000000000,  0.0000461600000000, -0.0000708900000000 ]  - [  -0.0000081500000000, -0.0001033700000000, -0.0000235900000000 ]  - [  -0.0000148500000000, -0.0000264000000000,  0.0000576700000000 ]  - [  -0.0000076000000000,  0.0000197500000000, -0.0000042800000000 ]  - [   0.0037465000000000, -0.0006886200000000,  0.0028326000000000 ]  - [   0.0011038200000000, -0.0003256000000000,  0.0005986600000000 ]  - [  -0.0000082500000000,  0.0000196000000000, -0.0000053800000000 ]  - [  -0.0000153100000000, -0.0000250500000000,  0.0000561400000000 ]  - [  -0.0000073700000000, -0.0001014300000000, -0.0000276600000000 ]  - [  -0.0000160800000000,  0.0000471000000000, -0.0000714300000000 ]  - [   0.0011110600000000, -0.0002004700000000,  0.0002138900000000 ]  - [   0.0006183700000000,  0.0002219900000000,  0.0001846400000000 ]  - [   0.0006374600000000,  0.0002278300000000,  0.0001912400000000 ]  - [   0.0010881000000000, -0.0001812700000000,  0.0002055300000000 ]  - [  -0.0000028000000000,  0.0000301200000000,  0.0000202100000000 ]  - [  -0.0000027900000000,  0.0000301300000000,  0.0000205900000000 ]  - [   0.0000723900000000, -0.0000396200000000, -0.0001257900000000 ]  - [   0.0003921800000000, -0.0000373800000000, -0.0000125100000000 ]  - [   0.0003939500000000, -0.0000376600000000, -0.0000145300000000 ]  - [   0.0000675000000000, -0.0000379000000000, -0.0001202800000000 ]  - [  -0.0000365100000000,  0.0000114100000000,  0.0000228500000000 ]  - [  -0.0000372400000000,  0.0000113400000000,  0.0000218800000000 ]  - [  -0.0009679500000000, -0.0012808400000000,  0.0003514900000000 ]  - [   0.0000151300000000, -0.0000332400000000,  0.0000731900000000 ]  - [  -0.0009824000000000,  0.0032215000000000, -0.0007267600000000 ]  - [   0.0000167800000000, -0.0000160900000000, -0.0000869700000000 ]  - [   0.0001282000000000,  0.0000648700000000, -0.0001405900000000 ]  - [   0.0000504000000000, -0.0000188900000000,  0.0000146000000000 ]  - [  -0.0009755800000000,  0.0032128900000000, -0.0007008900000000 ]  - [   0.0000138700000000, -0.0000159500000000, -0.0000816200000000 ]  - [  -0.0009754900000000, -0.0012765600000000,  0.0003570000000000 ]  - [   0.0000179100000000, -0.0000334600000000,  0.0000723700000000 ]  - [   0.0001298800000000,  0.0000663800000000, -0.0001418800000000 ]  - [   0.0000492800000000, -0.0000193700000000,  0.0000145400000000 ]- atom:   97  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0212320500000000,  0.0118348500000000,  0.0041417600000000 ]  - [  -0.0198083200000000,  0.0084454000000000,  0.0056043900000000 ]  - [  -0.0182699300000000,  0.0631879200000000, -0.0099050600000000 ]  - [  -0.0197282000000000,  0.0085633800000000,  0.0054900200000000 ]  - [  -0.0196937500000000,  0.0084744400000000,  0.0050772700000000 ]  - [  -0.0197407600000000,  0.0083843900000000,  0.0054870000000000 ]  - [  -0.0199643800000000,  0.0085485200000000,  0.0056720200000000 ]  - [  -0.0196396100000000,  0.0085062500000000,  0.0054126700000000 ]  - [  -0.0194555500000000,  0.0084417300000000,  0.0048345100000000 ]  - [  -0.0198276000000000,  0.0086304400000000,  0.0054591000000000 ]  - [  -0.0196552600000000,  0.0082048500000000,  0.0053472700000000 ]  - [  -0.0197692700000000,  0.0084506900000000,  0.0054875300000000 ]  - [   0.0096846000000000,  0.0301832800000000,  0.0037540300000000 ]  - [   0.0199943500000000,  0.0083238000000000, -0.0053332300000000 ]  - [   0.0193856200000000,  0.0080089300000000, -0.0048900500000000 ]  - [   0.0198507100000000,  0.0084771300000000, -0.0054680600000000 ]  - [   0.0197817700000000,  0.0079030700000000, -0.0047343600000000 ]  - [   0.0197616900000000,  0.0083776600000000, -0.0055407800000000 ]  - [   0.0223651000000000,  0.0068946100000000, -0.0073499400000000 ]  - [   0.0197993800000000,  0.0085302200000000, -0.0055204800000000 ]  - [   0.0203045400000000,  0.0090321200000000, -0.0062142300000000 ]  - [   0.0197514800000000,  0.0083856700000000, -0.0054364900000000 ]  - [   0.0198086600000000,  0.0083817000000000, -0.0055016100000000 ]  - [   0.0196909800000000,  0.0084679700000000, -0.0054688700000000 ]  - [  -0.0301070400000000,  0.0134820900000000,  0.0149843300000000 ]  - [  -0.0195364400000000, -0.0085794500000000,  0.0056722600000000 ]  - [  -0.0197332000000000, -0.0090187000000000,  0.0062647200000000 ]  - [  -0.0197594200000000, -0.0085260900000000,  0.0054532400000000 ]  - [  -0.0201277000000000, -0.0088858300000000,  0.0060923200000000 ]  - [  -0.0196712700000000, -0.0084269300000000,  0.0055272500000000 ]  - [  -0.0171836600000000, -0.0099723900000000,  0.0036367000000000 ]  - [  -0.0197264700000000, -0.0083671800000000,  0.0054796800000000 ]  - [  -0.0197105600000000, -0.0085257200000000,  0.0054925000000000 ]  - [  -0.0198315900000000, -0.0084353300000000,  0.0055243800000000 ]  - [  -0.0192197900000000, -0.0078908400000000,  0.0047840800000000 ]  - [  -0.0197696900000000, -0.0085195300000000,  0.0055585500000000 ]  - [   0.0211791900000000,  0.0435008900000000, -0.0198808600000000 ]  - [   0.0197934000000000, -0.0083463400000000, -0.0055051300000000 ]  - [   0.0182767300000000, -0.0049339800000000, -0.0069121100000000 ]  - [   0.0197139200000000, -0.0084562800000000, -0.0053902600000000 ]  - [   0.0198266000000000, -0.0084431300000000, -0.0059209700000000 ]  - [   0.0197822900000000, -0.0085194000000000, -0.0055089200000000 ]  - [   0.0200672900000000, -0.0084786400000000, -0.0061569500000000 ]  - [   0.0196938700000000, -0.0082837600000000, -0.0055375800000000 ]  - [   0.0195653900000000, -0.0083455000000000, -0.0053344700000000 ]  - [   0.0198806700000000, -0.0083945700000000, -0.0055913200000000 ]  - [   0.0198673100000000, -0.0087019500000000, -0.0056511400000000 ]  - [   0.0197543000000000, -0.0084533500000000, -0.0055104800000000 ]  - [  -0.0189983500000000,  0.0090817400000000,  0.0062360400000000 ]  - [  -0.0208782600000000,  0.0084872400000000,  0.0050962600000000 ]  - [  -0.0198257800000000,  0.0083955400000000,  0.0054506400000000 ]  - [  -0.0197281700000000,  0.0082519300000000,  0.0054339600000000 ]  - [  -0.0196730400000000,  0.0083722600000000,  0.0055665300000000 ]  - [  -0.0197808200000000,  0.0083451700000000,  0.0055001500000000 ]  - [  -0.0195755600000000,  0.0085776600000000,  0.0053731500000000 ]  - [  -0.0198400900000000,  0.0085470600000000,  0.0055056900000000 ]  - [  -0.0201909100000000,  0.0087634900000000,  0.0055664800000000 ]  - [  -0.0197171600000000,  0.0084125500000000,  0.0054932000000000 ]  - [  -0.0198066200000000,  0.0084058300000000,  0.0055805900000000 ]  - [  -0.0195076900000000,  0.0082546300000000,  0.0054647300000000 ]  - [   0.0198788200000000,  0.0082543800000000, -0.0055404200000000 ]  - [   0.0196073000000000,  0.0082191500000000, -0.0058259400000000 ]  - [   0.0196871700000000,  0.0085422200000000, -0.0054659000000000 ]  - [   0.0180761000000000,  0.0108756100000000, -0.0065594700000000 ]  - [   0.0197408100000000,  0.0083748000000000, -0.0054819900000000 ]  - [   0.0199147200000000,  0.0084523400000000, -0.0054980100000000 ]  - [   0.0192395800000000,  0.0084402000000000, -0.0058675900000000 ]  - [   0.0197107600000000,  0.0085097700000000, -0.0055800800000000 ]  - [   0.0198110500000000,  0.0088251200000000, -0.0054225100000000 ]  - [   0.0196653600000000,  0.0085751900000000, -0.0054161500000000 ]  - [   0.0196634100000000,  0.0082389700000000, -0.0054340000000000 ]  - [   0.0197781200000000,  0.0083857500000000, -0.0054966700000000 ]  - [  -0.0214200700000000, -0.0060916000000000,  0.0044479200000000 ]  - [  -0.0198364700000000, -0.0083662300000000,  0.0055280100000000 ]  - [  -0.0199211600000000, -0.0086798600000000,  0.0051647200000000 ]  - [  -0.0196413000000000, -0.0086502000000000,  0.0054512100000000 ]  - [  -0.0196118500000000, -0.0084522500000000,  0.0054968400000000 ]  - [  -0.0197812000000000, -0.0085293600000000,  0.0055129400000000 ]  - [  -0.0198578300000000, -0.0083353400000000,  0.0055793500000000 ]  - [  -0.0197055800000000, -0.0080967300000000,  0.0055731500000000 ]  - [  -0.0198113600000000, -0.0083920400000000,  0.0054120900000000 ]  - [  -0.0202932400000000, -0.0084668600000000,  0.0051169200000000 ]  - [  -0.0197445600000000, -0.0085186100000000,  0.0054964200000000 ]  - [  -0.0198604400000000, -0.0086634100000000,  0.0055623600000000 ]  - [   0.0186608800000000, -0.0084049800000000, -0.0059094500000000 ]  - [   0.0205469700000000, -0.0078154300000000, -0.0047662200000000 ]  - [   0.0197412500000000, -0.0085594200000000, -0.0054945300000000 ]  - [   0.0198500400000000, -0.0085312800000000, -0.0054271000000000 ]  - [   0.0197926400000000, -0.0086500600000000, -0.0055621400000000 ]  - [   0.0196983000000000, -0.0085095100000000, -0.0055426600000000 ]  - [   0.0196876400000000, -0.0083529800000000, -0.0054961500000000 ]  - [   0.0199534800000000, -0.0083179400000000, -0.0056315200000000 ]  - [   0.0200140700000000, -0.0086493400000000, -0.0055297600000000 ]  - [   0.0197162500000000, -0.0084987000000000, -0.0054141500000000 ]  - [   0.0198039700000000, -0.0084938400000000, -0.0055026900000000 ]  - [   0.0193324200000000, -0.0081434400000000, -0.0054284700000000 ]  - [   0.0202402000000000, -0.1650121300000000,  0.0151652400000000 ]  - [  -0.0000714400000000, -0.0000101300000000,  0.0000417800000000 ]  - [   0.0004807600000000,  0.0004704900000000,  0.0007994200000000 ]  - [   0.0000067100000000,  0.0000510200000000, -0.0000061000000000 ]  - [   0.0004770000000000,  0.0004416500000000,  0.0007739000000000 ]  - [   0.0000070900000000,  0.0000527700000000, -0.0000058700000000 ]  - [  -0.0005225400000000,  0.0016572300000000, -0.0015374300000000 ]  - [   0.0000076900000000,  0.0000083600000000,  0.0000300900000000 ]  - [   0.0000903000000000,  0.0003193500000000,  0.0000674700000000 ]  - [  -0.0000480000000000,  0.0001126200000000, -0.0000621800000000 ]  - [   0.0000880800000000,  0.0003235600000000,  0.0000730500000000 ]  - [  -0.0000462600000000,  0.0001145800000000, -0.0000614000000000 ]  - [   0.0003219600000000, -0.0003999200000000, -0.0002812400000000 ]  - [   0.0006803800000000,  0.0003109200000000,  0.0000023000000000 ]  - [   0.0000273900000000,  0.0000890100000000,  0.0000598500000000 ]  - [  -0.0000193200000000,  0.0001308300000000, -0.0000218200000000 ]  - [  -0.0000464800000000,  0.0000902800000000,  0.0000243100000000 ]  - [   0.0001026400000000,  0.0001335600000000, -0.0000213100000000 ]  - [   0.0006894200000000,  0.0002999800000000,  0.0000138500000000 ]  - [   0.0003255300000000, -0.0004058500000000, -0.0002763400000000 ]  - [   0.0001016600000000,  0.0001313100000000, -0.0000241500000000 ]  - [  -0.0000464600000000,  0.0000884600000000,  0.0000238300000000 ]  - [  -0.0000202400000000,  0.0001341000000000, -0.0000260500000000 ]  - [   0.0000247700000000,  0.0000897300000000,  0.0000577800000000 ]  - [  -0.0001831600000000, -0.0000587300000000,  0.0000618500000000 ]  - [   0.0002223500000000,  0.0002075700000000, -0.0000850100000000 ]  - [   0.0002263200000000,  0.0002084200000000, -0.0000869200000000 ]  - [  -0.0001977300000000, -0.0000557400000000,  0.0000671600000000 ]  - [   0.0000312800000000,  0.0000940100000000,  0.0000012700000000 ]  - [   0.0000290000000000,  0.0000936500000000,  0.0000011500000000 ]  - [  -0.0000401500000000,  0.0001212400000000, -0.0002065000000000 ]  - [  -0.0000363600000000, -0.0000290700000000, -0.0000209100000000 ]  - [  -0.0000390000000000, -0.0000306100000000, -0.0000180000000000 ]  - [  -0.0000402400000000,  0.0001172700000000, -0.0002031300000000 ]  - [   0.0000115100000000,  0.0000823100000000, -0.0000473000000000 ]  - [   0.0000105700000000,  0.0000820700000000, -0.0000477400000000 ]  - [  -0.0031674400000000,  0.0000742200000000,  0.0038066000000000 ]  - [   0.0000149800000000, -0.0000713400000000, -0.0000248900000000 ]  - [   0.0012757100000000,  0.0000828800000000, -0.0004719600000000 ]  - [   0.0000353900000000, -0.0000736800000000,  0.0000930000000000 ]  - [  -0.0000701900000000,  0.0006124200000000, -0.0002454800000000 ]  - [   0.0000199300000000,  0.0000706000000000,  0.0000541100000000 ]  - [   0.0012752600000000,  0.0000856600000000, -0.0004749600000000 ]  - [   0.0000326400000000, -0.0000711800000000,  0.0000931600000000 ]  - [  -0.0032146700000000,  0.0000947400000000,  0.0038757000000000 ]  - [   0.0000166600000000, -0.0000734600000000, -0.0000266600000000 ]  - [  -0.0000643800000000,  0.0006076600000000, -0.0002475000000000 ]  - [   0.0000189900000000,  0.0000709900000000,  0.0000539700000000 ]- atom:   97  displacement:    [  -0.0052387268174350,  0.0000000000000000,  0.0085179657977881 ]  forces:  - [  -0.0200904200000000,  0.0119213300000000,  0.0030040100000000 ]  - [  -0.0197429000000000,  0.0084859400000000,  0.0054340200000000 ]  - [  -0.0308461900000000, -0.0050380100000000,  0.0260876200000000 ]  - [  -0.0198023500000000,  0.0083549600000000,  0.0053844700000000 ]  - [  -0.0198470000000000,  0.0086775700000000,  0.0051597700000000 ]  - [  -0.0197524700000000,  0.0084384900000000,  0.0055098800000000 ]  - [  -0.0200050200000000,  0.0092916500000000,  0.0056999600000000 ]  - [  -0.0196443800000000,  0.0084833200000000,  0.0054134300000000 ]  - [  -0.0194858300000000,  0.0075578700000000,  0.0052921600000000 ]  - [  -0.0198300100000000,  0.0085521500000000,  0.0055938600000000 ]  - [  -0.0196258000000000,  0.0083921400000000,  0.0054636700000000 ]  - [  -0.0197471300000000,  0.0085409100000000,  0.0054656800000000 ]  - [  -0.0114972800000000,  0.0198687900000000,  0.0341585500000000 ]  - [   0.0193805200000000,  0.0084292300000000, -0.0056545200000000 ]  - [   0.0200983100000000,  0.0092439700000000, -0.0052255200000000 ]  - [   0.0197688300000000,  0.0084776300000000, -0.0055081700000000 ]  - [   0.0200071700000000,  0.0081053300000000, -0.0057153100000000 ]  - [   0.0198016400000000,  0.0084400600000000, -0.0055288200000000 ]  - [   0.0167899200000000,  0.0089892600000000, -0.0029146900000000 ]  - [   0.0197992200000000,  0.0083326700000000, -0.0052255900000000 ]  - [   0.0196561900000000,  0.0085359500000000, -0.0055166200000000 ]  - [   0.0197284800000000,  0.0084723900000000, -0.0054652400000000 ]  - [   0.0196936000000000,  0.0084551800000000, -0.0055896400000000 ]  - [   0.0197705000000000,  0.0084485500000000, -0.0055133800000000 ]  - [  -0.0528412800000000,  0.0038627600000000,  0.0472525500000000 ]  - [  -0.0201431100000000, -0.0084732100000000,  0.0053494000000000 ]  - [  -0.0195187900000000, -0.0087985200000000,  0.0052878600000000 ]  - [  -0.0197206600000000, -0.0084633700000000,  0.0054670500000000 ]  - [  -0.0194319700000000, -0.0076627700000000,  0.0057790400000000 ]  - [  -0.0197535700000000, -0.0084261700000000,  0.0054864700000000 ]  - [  -0.0226301100000000, -0.0079477300000000,  0.0079500000000000 ]  - [  -0.0197260800000000, -0.0085733000000000,  0.0057727200000000 ]  - [  -0.0198290700000000, -0.0084494500000000,  0.0054067800000000 ]  - [  -0.0197528000000000, -0.0084554000000000,  0.0054836700000000 ]  - [  -0.0198627900000000, -0.0083813500000000,  0.0054724800000000 ]  - [  -0.0197956300000000, -0.0084323100000000,  0.0055309900000000 ]  - [   0.0086525600000000, -0.0222945300000000,  0.0152965400000000 ]  - [   0.0197221600000000, -0.0085495000000000, -0.0056143200000000 ]  - [   0.0194359900000000, -0.0049915900000000, -0.0079324700000000 ]  - [   0.0197817600000000, -0.0084183800000000, -0.0055638500000000 ]  - [   0.0196767200000000, -0.0082365300000000, -0.0058407000000000 ]  - [   0.0197700900000000, -0.0084652900000000, -0.0054874000000000 ]  - [   0.0200298300000000, -0.0093285800000000, -0.0057081100000000 ]  - [   0.0196880900000000, -0.0083527100000000, -0.0054007300000000 ]  - [   0.0195224800000000, -0.0076185800000000, -0.0053133300000000 ]  - [   0.0198734100000000, -0.0084253000000000, -0.0055784400000000 ]  - [   0.0198975700000000, -0.0085092300000000, -0.0055340400000000 ]  - [   0.0197740800000000, -0.0083632500000000, -0.0055286900000000 ]  - [  -0.0219276600000000,  0.0087615700000000,  0.0059384600000000 ]  - [  -0.0190773800000000,  0.0084556200000000,  0.0060344100000000 ]  - [  -0.0198199800000000,  0.0085167900000000,  0.0053558800000000 ]  - [  -0.0196030400000000,  0.0084470300000000,  0.0055359300000000 ]  - [  -0.0197413700000000,  0.0084812800000000,  0.0054416800000000 ]  - [  -0.0198011600000000,  0.0084517800000000,  0.0055780400000000 ]  - [  -0.0205162700000000,  0.0082334400000000,  0.0065625000000000 ]  - [  -0.0194137000000000,  0.0079764100000000,  0.0054106100000000 ]  - [  -0.0196565400000000,  0.0084558200000000,  0.0054115200000000 ]  - [  -0.0196912400000000,  0.0085199900000000,  0.0054379100000000 ]  - [  -0.0197313800000000,  0.0084413500000000,  0.0056039100000000 ]  - [  -0.0198195200000000,  0.0084813900000000,  0.0055097200000000 ]  - [   0.0198726700000000,  0.0084494500000000, -0.0055348500000000 ]  - [   0.0193792600000000,  0.0084206700000000, -0.0054811600000000 ]  - [   0.0199164200000000,  0.0083630700000000, -0.0056316500000000 ]  - [   0.0213391200000000,  0.0081780000000000, -0.0048025000000000 ]  - [   0.0197811900000000,  0.0084969600000000, -0.0055198000000000 ]  - [   0.0198816700000000,  0.0085501400000000, -0.0055544200000000 ]  - [   0.0194769700000000,  0.0082809200000000, -0.0051932900000000 ]  - [   0.0198013600000000,  0.0084428100000000, -0.0050838000000000 ]  - [   0.0200938800000000,  0.0084870900000000, -0.0053109300000000 ]  - [   0.0197606600000000,  0.0084449400000000, -0.0056576500000000 ]  - [   0.0196373800000000,  0.0083555700000000, -0.0055168500000000 ]  - [   0.0197528600000000,  0.0084656000000000, -0.0055389200000000 ]  - [  -0.0181638800000000, -0.0087007400000000,  0.0061659200000000 ]  - [  -0.0196062100000000, -0.0085388900000000,  0.0053644200000000 ]  - [  -0.0201380300000000, -0.0084794300000000,  0.0055136400000000 ]  - [  -0.0196524700000000, -0.0084561600000000,  0.0054647200000000 ]  - [  -0.0196387600000000, -0.0083518600000000,  0.0054383600000000 ]  - [  -0.0197417400000000, -0.0084068800000000,  0.0054764800000000 ]  - [  -0.0197657900000000, -0.0084578400000000,  0.0053413900000000 ]  - [  -0.0194270900000000, -0.0084209300000000,  0.0056759900000000 ]  - [  -0.0197225200000000, -0.0084626100000000,  0.0059110900000000 ]  - [  -0.0200273700000000, -0.0086168200000000,  0.0057936800000000 ]  - [  -0.0197709300000000, -0.0084386100000000,  0.0054566000000000 ]  - [  -0.0198831600000000, -0.0085474200000000,  0.0054767500000000 ]  - [   0.0204540100000000, -0.0084529300000000, -0.0049730800000000 ]  - [   0.0175458500000000, -0.0081253200000000, -0.0050444300000000 ]  - [   0.0197241800000000, -0.0084532200000000, -0.0054181500000000 ]  - [   0.0197813300000000, -0.0084223500000000, -0.0055544500000000 ]  - [   0.0199212700000000, -0.0084579600000000, -0.0054621100000000 ]  - [   0.0197041400000000, -0.0083874400000000, -0.0056402700000000 ]  - [   0.0201078500000000, -0.0089345000000000, -0.0055931900000000 ]  - [   0.0190247000000000, -0.0086670600000000, -0.0044523100000000 ]  - [   0.0197026600000000, -0.0084228700000000, -0.0054868500000000 ]  - [   0.0197922800000000, -0.0084626600000000, -0.0053934800000000 ]  - [   0.0198298700000000, -0.0083830500000000, -0.0055571400000000 ]  - [   0.0198685100000000, -0.0084502200000000, -0.0055848800000000 ]  - [   0.0925622900000000,  0.0022863300000000, -0.1358110200000000 ]  - [   0.0002214200000000,  0.0000730300000000,  0.0002567100000000 ]  - [   0.0001732400000000,  0.0004145800000000,  0.0013232200000000 ]  - [  -0.0000063000000000, -0.0000084400000000,  0.0000174200000000 ]  - [   0.0001662500000000,  0.0004262100000000,  0.0013355500000000 ]  - [  -0.0000058900000000, -0.0000089900000000,  0.0000175100000000 ]  - [   0.0007144900000000, -0.0010355800000000,  0.0014187500000000 ]  - [  -0.0003681600000000,  0.0000216400000000, -0.0003421200000000 ]  - [  -0.0002220600000000,  0.0000173400000000,  0.0002355300000000 ]  - [  -0.0000775600000000, -0.0000279200000000,  0.0000226000000000 ]  - [  -0.0002196900000000,  0.0000089400000000,  0.0002326300000000 ]  - [  -0.0000787900000000, -0.0000279600000000,  0.0000223300000000 ]  - [  -0.0000698000000000,  0.0004098200000000,  0.0001224800000000 ]  - [   0.0003913500000000,  0.0003514300000000, -0.0001796500000000 ]  - [   0.0000563600000000, -0.0000447100000000,  0.0000237000000000 ]  - [   0.0000002400000000,  0.0000722800000000,  0.0000086700000000 ]  - [  -0.0000522300000000, -0.0000376000000000, -0.0000424200000000 ]  - [  -0.0000165900000000,  0.0000108300000000, -0.0000025800000000 ]  - [   0.0004444400000000,  0.0003523300000000, -0.0001524800000000 ]  - [  -0.0000730400000000,  0.0004043700000000,  0.0001248700000000 ]  - [  -0.0000190000000000,  0.0000092700000000, -0.0000039800000000 ]  - [  -0.0000529000000000, -0.0000352300000000, -0.0000438700000000 ]  - [   0.0000002700000000,  0.0000734000000000,  0.0000070600000000 ]  - [   0.0000568900000000, -0.0000449500000000,  0.0000243700000000 ]  - [  -0.0003978400000000,  0.0001501900000000, -0.0000065800000000 ]  - [  -0.0001681200000000, -0.0001930400000000,  0.0002105800000000 ]  - [  -0.0001666500000000, -0.0001881400000000,  0.0002141900000000 ]  - [  -0.0003970500000000,  0.0001590200000000, -0.0000140700000000 ]  - [   0.0000186000000000, -0.0000149700000000,  0.0000041500000000 ]  - [   0.0000192600000000, -0.0000145300000000,  0.0000042400000000 ]  - [  -0.0001378800000000, -0.0001548500000000,  0.0002716100000000 ]  - [  -0.0002179000000000,  0.0000034400000000, -0.0000970000000000 ]  - [  -0.0002182800000000,  0.0000029400000000, -0.0000998800000000 ]  - [  -0.0001411000000000, -0.0001520000000000,  0.0002738600000000 ]  - [   0.0000381600000000, -0.0000467600000000, -0.0000294600000000 ]  - [   0.0000383700000000, -0.0000457600000000, -0.0000293300000000 ]  - [  -0.0000896600000000,  0.0010694600000000,  0.0005007800000000 ]  - [  -0.0000810300000000, -0.0000615600000000, -0.0001210300000000 ]  - [   0.0008187600000000, -0.0049051300000000,  0.0010505400000000 ]  - [   0.0000530900000000,  0.0000305900000000, -0.0000393500000000 ]  - [  -0.0001871200000000,  0.0001723600000000,  0.0000707600000000 ]  - [  -0.0000135100000000, -0.0000353500000000, -0.0000069200000000 ]  - [   0.0008169700000000, -0.0049820900000000,  0.0010675700000000 ]  - [   0.0000531400000000,  0.0000299000000000, -0.0000372500000000 ]  - [  -0.0000934500000000,  0.0010736200000000,  0.0004983000000000 ]  - [  -0.0000800200000000, -0.0000614000000000, -0.0001199200000000 ]  - [  -0.0001876200000000,  0.0001769800000000,  0.0000693600000000 ]  - [  -0.0000138100000000, -0.0000363200000000, -0.0000069400000000 ]