# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a30f0e25-d40c-4341-9714-7b56b820d494/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 Rb2Se3 / Cmc2_1 (36) / materials id 7447](https://mdr.nims.go.jp/datasets/6ca549a0-3e8e-48fd-b3fc-568030f90e30)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.814633790000000,    -5.515163875000000,     0.000000000000000 ] # a  - [     3.814633790000000,     5.515163875000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.740837850000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.580657270000000,  0.914471930000000,  0.322646940000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.419342730000000,  0.085528070000000,  0.822646940000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.085528070000000,  0.419342730000000,  0.322646940000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.914471930000000,  0.580657270000000,  0.822646940000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.712490720000000,  0.287509280000000,  0.005160540000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.287509280000000,  0.712490720000000,  0.505160540000000 ]    mass: 78.960000  - symbol: Rb # 7    coordinates: [  0.082486260000000,  0.917513740000000,  0.172938580000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.917513740000000,  0.082486260000000,  0.672938580000000 ]    mass: 85.467800  - symbol: Rb # 9    coordinates: [  0.593396180000000,  0.406603820000000,  0.453607030000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.406603820000000,  0.593396180000000,  0.953607030000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.131074181042160,    -0.090659137485738,     0.000000000000000 ] # a*  - [     0.131074181042160,     0.090659137485738,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.129184982217397 ] # c*unit_cell:  lattice:  - [     7.629267580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.030327750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.740837850000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.747564600000000,  0.166907330000000,  0.322646940000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.252435400000000,  0.833092670000000,  0.822646940000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.252435400000000,  0.166907330000000,  0.322646940000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.747564600000000,  0.833092670000000,  0.822646940000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.000000000000000,  0.287509280000000,  0.005160540000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.000000000000000,  0.712490720000000,  0.505160540000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.247564600000000,  0.666907330000000,  0.322646940000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 8    coordinates: [  0.752435400000000,  0.333092670000000,  0.822646940000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 9    coordinates: [  0.752435400000000,  0.666907330000000,  0.322646940000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 10    coordinates: [  0.247564600000000,  0.333092670000000,  0.822646940000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 11    coordinates: [  0.500000000000000,  0.787509280000000,  0.005160540000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 12    coordinates: [  0.500000000000000,  0.212490720000000,  0.505160540000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.917513740000000,  0.172938580000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.000000000000000,  0.082486260000000,  0.672938580000000 ]    mass: 85.467800    reduced_to: 14  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.406603820000000,  0.453607030000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 16    coordinates: [  0.000000000000000,  0.593396180000000,  0.953607030000000 ]    mass: 85.467800    reduced_to: 16  - symbol: Rb # 17    coordinates: [  0.500000000000000,  0.417513740000000,  0.172938580000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 18    coordinates: [  0.500000000000000,  0.582486260000000,  0.672938580000000 ]    mass: 85.467800    reduced_to: 14  - symbol: Rb # 19    coordinates: [  0.500000000000000,  0.906603820000000,  0.453607030000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 20    coordinates: [  0.500000000000000,  0.093396180000000,  0.953607030000000 ]    mass: 85.467800    reduced_to: 16supercell:  lattice:  - [    15.258535159999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.030327750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.481675700000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.373782300000000,  0.166907330000000,  0.161323470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.873782300000000,  0.166907330000000,  0.161323470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.373782300000000,  0.166907330000000,  0.661323470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.873782300000000,  0.166907330000000,  0.661323470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.126217700000000,  0.833092670000000,  0.411323470000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.626217700000000,  0.833092670000000,  0.411323470000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.126217700000000,  0.833092670000000,  0.911323470000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.626217700000000,  0.833092670000000,  0.911323470000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 9    coordinates: [  0.126217700000000,  0.166907330000000,  0.161323470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.626217700000000,  0.166907330000000,  0.161323470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.126217700000000,  0.166907330000000,  0.661323470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 12    coordinates: [  0.626217700000000,  0.166907330000000,  0.661323470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 13    coordinates: [  0.373782300000000,  0.833092670000000,  0.411323470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.873782300000000,  0.833092670000000,  0.411323470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.373782300000000,  0.833092670000000,  0.911323470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 16    coordinates: [  0.873782300000000,  0.833092670000000,  0.911323470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 17    coordinates: [  0.000000000000000,  0.287509280000000,  0.002580270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.500000000000000,  0.287509280000000,  0.002580270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.000000000000000,  0.287509280000000,  0.502580270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 20    coordinates: [  0.500000000000000,  0.287509280000000,  0.502580270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 21    coordinates: [  0.000000000000000,  0.712490720000000,  0.252580270000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.500000000000000,  0.712490720000000,  0.252580270000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.000000000000000,  0.712490720000000,  0.752580270000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 24    coordinates: [  0.500000000000000,  0.712490720000000,  0.752580270000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 25    coordinates: [  0.123782300000000,  0.666907330000000,  0.161323470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.623782300000000,  0.666907330000000,  0.161323470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 27    coordinates: [  0.123782300000000,  0.666907330000000,  0.661323470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 28    coordinates: [  0.623782300000000,  0.666907330000000,  0.661323470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 29    coordinates: [  0.376217700000000,  0.333092670000000,  0.411323470000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 30    coordinates: [  0.876217700000000,  0.333092670000000,  0.411323470000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 31    coordinates: [  0.376217700000000,  0.333092670000000,  0.911323470000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 32    coordinates: [  0.876217700000000,  0.333092670000000,  0.911323470000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 33    coordinates: [  0.376217700000000,  0.666907330000000,  0.161323470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 34    coordinates: [  0.876217700000000,  0.666907330000000,  0.161323470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 35    coordinates: [  0.376217700000000,  0.666907330000000,  0.661323470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 36    coordinates: [  0.876217700000000,  0.666907330000000,  0.661323470000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 37    coordinates: [  0.123782300000000,  0.333092670000000,  0.411323470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 38    coordinates: [  0.623782300000000,  0.333092670000000,  0.411323470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 39    coordinates: [  0.123782300000000,  0.333092670000000,  0.911323470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 40    coordinates: [  0.623782300000000,  0.333092670000000,  0.911323470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 41    coordinates: [  0.250000000000000,  0.787509280000000,  0.002580270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 42    coordinates: [  0.750000000000000,  0.787509280000000,  0.002580270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 43    coordinates: [  0.250000000000000,  0.787509280000000,  0.502580270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 44    coordinates: [  0.750000000000000,  0.787509280000000,  0.502580270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 45    coordinates: [  0.250000000000000,  0.212490720000000,  0.252580270000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 46    coordinates: [  0.750000000000000,  0.212490720000000,  0.252580270000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 47    coordinates: [  0.250000000000000,  0.212490720000000,  0.752580270000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 48    coordinates: [  0.750000000000000,  0.212490720000000,  0.752580270000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Rb # 49    coordinates: [  0.000000000000000,  0.917513740000000,  0.086469290000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 50    coordinates: [  0.500000000000000,  0.917513740000000,  0.086469290000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 51    coordinates: [  0.000000000000000,  0.917513740000000,  0.586469290000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 52    coordinates: [  0.500000000000000,  0.917513740000000,  0.586469290000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 53    coordinates: [  0.000000000000000,  0.082486260000000,  0.336469290000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 54    coordinates: [  0.500000000000000,  0.082486260000000,  0.336469290000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 55    coordinates: [  0.000000000000000,  0.082486260000000,  0.836469290000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 56    coordinates: [  0.500000000000000,  0.082486260000000,  0.836469290000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 57    coordinates: [  0.000000000000000,  0.406603820000000,  0.226803515000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 58    coordinates: [  0.500000000000000,  0.406603820000000,  0.226803515000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 59    coordinates: [  0.000000000000000,  0.406603820000000,  0.726803515000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 60    coordinates: [  0.500000000000000,  0.406603820000000,  0.726803515000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 61    coordinates: [  0.000000000000000,  0.593396180000000,  0.476803515000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 62    coordinates: [  0.500000000000000,  0.593396180000000,  0.476803515000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 63    coordinates: [  0.000000000000000,  0.593396180000000,  0.976803515000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 64    coordinates: [  0.500000000000000,  0.593396180000000,  0.976803515000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 65    coordinates: [  0.250000000000000,  0.417513740000000,  0.086469290000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 66    coordinates: [  0.750000000000000,  0.417513740000000,  0.086469290000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 67    coordinates: [  0.250000000000000,  0.417513740000000,  0.586469290000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 68    coordinates: [  0.750000000000000,  0.417513740000000,  0.586469290000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 69    coordinates: [  0.250000000000000,  0.582486260000000,  0.336469290000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 70    coordinates: [  0.750000000000000,  0.582486260000000,  0.336469290000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 71    coordinates: [  0.250000000000000,  0.582486260000000,  0.836469290000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 72    coordinates: [  0.750000000000000,  0.582486260000000,  0.836469290000000 ]    mass: 85.467800    reduced_to: 53  - symbol: Rb # 73    coordinates: [  0.250000000000000,  0.906603820000000,  0.226803515000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 74    coordinates: [  0.750000000000000,  0.906603820000000,  0.226803515000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 75    coordinates: [  0.250000000000000,  0.906603820000000,  0.726803515000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 76    coordinates: [  0.750000000000000,  0.906603820000000,  0.726803515000000 ]    mass: 85.467800    reduced_to: 57  - symbol: Rb # 77    coordinates: [  0.250000000000000,  0.093396180000000,  0.476803515000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 78    coordinates: [  0.750000000000000,  0.093396180000000,  0.476803515000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 79    coordinates: [  0.250000000000000,  0.093396180000000,  0.976803515000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 80    coordinates: [  0.750000000000000,  0.093396180000000,  0.976803515000000 ]    mass: 85.467800    reduced_to: 61born_effective_charge:- # 1 (Se)  - [ -2.429787820000000,  0.698065210000000,  1.229485490000000 ]  - [  0.245926120000000, -1.051879850000000, -0.184557410000000 ]  - [  0.802874990000000, -0.384180510000000, -1.406323570000000 ]- # 2 (Se)  - [ -2.429787820000000,  0.698065210000000, -1.229485490000001 ]  - [  0.245926120000000, -1.051879850000000,  0.184557410000000 ]  - [ -0.802874990000000,  0.384180510000000, -1.406323570000000 ]- # 3 (Se)  - [ -2.429787820000000, -0.698065210000000, -1.229485490000001 ]  - [ -0.245926120000000, -1.051879850000000, -0.184557410000000 ]  - [ -0.802874990000000, -0.384180510000000, -1.406323570000000 ]- # 4 (Se)  - [ -2.429787820000000, -0.698065210000000,  1.229485490000001 ]  - [ -0.245926120000000, -1.051879850000000,  0.184557410000000 ]  - [  0.802874990000000,  0.384180510000000, -1.406323570000000 ]- # 5 (Se)  - [  2.737422140000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.559027570000000, -0.764250450000000 ]  - [  0.000000000000000, -1.514228730000000,  0.578420550000000 ]- # 6 (Se)  - [  2.737422140000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.559027570000000,  0.764250450000000 ]  - [ -0.000000000000000,  1.514228729999999,  0.578420550000000 ]- # 7 (Rb)  - [  1.232776020000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.307414680000000,  0.155299430000000 ]  - [ -0.000000000000000,  0.027046280000000,  1.036998090000000 ]- # 8 (Rb)  - [  1.232776020000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.307414680000000, -0.155299430000000 ]  - [  0.000000000000000, -0.027046280000000,  1.036998090000000 ]- # 9 (Rb)  - [  0.889377480000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.355372590000000, -0.097413960000000 ]  - [  0.000000000000000, -0.126655620000000,  1.197228510000000 ]- # 10 (Rb)  - [  0.889377480000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.355372590000000,  0.097413960000000 ]  - [ -0.000000000000000,  0.126655620000000,  1.197228510000000 ]dielectric_constant:  - [ 10.725222960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.893876600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.189088420000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0528923100000000,  0.0179143700000000,  0.0135698700000000 ]  - [   0.0109376000000000,  0.0079765400000000, -0.0101610700000000 ]  - [   0.0090736500000000,  0.0083198800000000, -0.0094312900000000 ]  - [   0.0094590200000000,  0.0083585000000000, -0.0095437900000000 ]  - [  -0.0094193600000000, -0.0082625800000000, -0.0095563700000000 ]  - [  -0.0088526000000000, -0.0084613500000000, -0.0092224900000000 ]  - [  -0.0094194000000000, -0.0081339100000000, -0.0095375200000000 ]  - [  -0.0088520700000000, -0.0084190100000000, -0.0096592200000000 ]  - [  -0.0001428500000000,  0.0084750900000000, -0.0087518000000000 ]  - [  -0.0091409200000000,  0.0087838300000000, -0.0084568300000000 ]  - [  -0.0095114200000000,  0.0083396400000000, -0.0095827400000000 ]  - [  -0.0089223500000000,  0.0083845300000000, -0.0093044300000000 ]  - [   0.0088368800000000, -0.0085149900000000, -0.0092221800000000 ]  - [   0.0094247300000000, -0.0082540200000000, -0.0094710100000000 ]  - [   0.0088360400000000, -0.0085493200000000, -0.0097099100000000 ]  - [   0.0094249400000000, -0.0082388100000000, -0.0095130600000000 ]  - [  -0.0007828500000000, -0.0110587100000000,  0.0294854400000000 ]  - [  -0.0008286900000000, -0.0120137900000000,  0.0324843300000000 ]  - [  -0.0004113000000000, -0.0121167000000000,  0.0290054000000000 ]  - [  -0.0002430400000000, -0.0110256500000000,  0.0292855500000000 ]  - [  -0.0000995500000000,  0.0110401500000000,  0.0299514000000000 ]  - [   0.0000669400000000,  0.0109273800000000,  0.0295350700000000 ]  - [  -0.0000570300000000,  0.0111069500000000,  0.0300482200000000 ]  - [   0.0000132000000000,  0.0110993100000000,  0.0299503900000000 ]  - [   0.0092306500000000,  0.0082444600000000, -0.0094392500000000 ]  - [   0.0092298700000000,  0.0083224900000000, -0.0092476400000000 ]  - [   0.0092573000000000,  0.0082062000000000, -0.0095835300000000 ]  - [   0.0092563300000000,  0.0083089900000000, -0.0094938100000000 ]  - [  -0.0095998700000000, -0.0079875100000000, -0.0086534600000000 ]  - [  -0.0088674300000000, -0.0083845300000000, -0.0089446500000000 ]  - [  -0.0096042800000000, -0.0084776400000000, -0.0097708800000000 ]  - [  -0.0088696400000000, -0.0084353100000000, -0.0091709900000000 ]  - [  -0.0092770100000000,  0.0083476700000000, -0.0092684200000000 ]  - [  -0.0090873800000000,  0.0082344000000000, -0.0094073900000000 ]  - [  -0.0092830800000000,  0.0082773300000000, -0.0094749200000000 ]  - [  -0.0092041500000000,  0.0082205800000000, -0.0095739000000000 ]  - [   0.0108189600000000, -0.0084603000000000, -0.0104585700000000 ]  - [   0.0093689700000000, -0.0083394300000000, -0.0089343900000000 ]  - [   0.0093747100000000, -0.0084246800000000, -0.0093101800000000 ]  - [   0.0108410300000000, -0.0076024400000000, -0.0113822700000000 ]  - [   0.0004657900000000, -0.0110454400000000,  0.0299329300000000 ]  - [  -0.0003831100000000, -0.0110816800000000,  0.0298083600000000 ]  - [   0.0003515100000000, -0.0111665200000000,  0.0299331500000000 ]  - [  -0.0002819200000000, -0.0111310800000000,  0.0298682300000000 ]  - [   0.0403150000000000,  0.0015423200000000,  0.0010255800000000 ]  - [  -0.0004129500000000,  0.0112675000000000,  0.0298853700000000 ]  - [   0.0003144000000000,  0.0113555300000000,  0.0298594600000000 ]  - [  -0.0003221200000000,  0.0113543000000000,  0.0295822200000000 ]  - [  -0.0002609800000000, -0.0099225400000000, -0.0137851800000000 ]  - [   0.0007100600000000, -0.0108914500000000, -0.0140970700000000 ]  - [   0.0000217200000000, -0.0097762300000000, -0.0135557900000000 ]  - [  -0.0000124600000000, -0.0096533500000000, -0.0137412900000000 ]  - [  -0.0000314800000000,  0.0093718300000000, -0.0136184900000000 ]  - [   0.0017699900000000,  0.0087630200000000, -0.0115151000000000 ]  - [  -0.0000169100000000,  0.0095434900000000, -0.0135364700000000 ]  - [  -0.0000350400000000,  0.0096368400000000, -0.0132568900000000 ]  - [  -0.0001124600000000, -0.0154434200000000,  0.0024690100000000 ]  - [   0.0021490200000000, -0.0129033000000000,  0.0038986500000000 ]  - [   0.0000459400000000, -0.0155550600000000,  0.0028191700000000 ]  - [   0.0000642400000000, -0.0156360700000000,  0.0028308500000000 ]  - [  -0.0001164100000000,  0.0162012600000000,  0.0026119600000000 ]  - [   0.0000012300000000,  0.0157455800000000,  0.0024741500000000 ]  - [  -0.0000459200000000,  0.0158025000000000,  0.0025648400000000 ]  - [   0.0000683600000000,  0.0157861000000000,  0.0027489200000000 ]  - [   0.0017364100000000, -0.0109398900000000, -0.0129292700000000 ]  - [  -0.0002800800000000, -0.0097024300000000, -0.0135694400000000 ]  - [   0.0002588200000000, -0.0095738400000000, -0.0134283600000000 ]  - [  -0.0001686600000000, -0.0095265100000000, -0.0136007300000000 ]  - [   0.0003457700000000,  0.0095922900000000, -0.0137867900000000 ]  - [  -0.0002311300000000,  0.0096934200000000, -0.0137219500000000 ]  - [   0.0000961000000000,  0.0096835600000000, -0.0135745300000000 ]  - [  -0.0001414400000000,  0.0095997500000000, -0.0135250600000000 ]  - [   0.0017566200000000, -0.0144335200000000,  0.0020354000000000 ]  - [  -0.0002479500000000, -0.0156163100000000,  0.0025499100000000 ]  - [   0.0000583600000000, -0.0158320400000000,  0.0025949200000000 ]  - [  -0.0000607000000000, -0.0159155400000000,  0.0026487800000000 ]  - [   0.0003574700000000,  0.0154788600000000,  0.0024593800000000 ]  - [  -0.0002468800000000,  0.0155727700000000,  0.0024363200000000 ]  - [   0.0026074000000000,  0.0162842700000000,  0.0053642400000000 ]  - [  -0.0001678400000000,  0.0157434200000000,  0.0027628800000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0729778600000000, -0.0018145800000000, -0.0339428800000000 ]  - [   0.0074453400000000,  0.0086336000000000, -0.0087044600000000 ]  - [   0.0093085100000000,  0.0082862900000000, -0.0094462700000000 ]  - [   0.0089238800000000,  0.0082484300000000, -0.0093339200000000 ]  - [  -0.0089601500000000, -0.0083441200000000, -0.0093213700000000 ]  - [  -0.0095274400000000, -0.0081440300000000, -0.0096550200000000 ]  - [  -0.0089602000000000, -0.0084691900000000, -0.0093410000000000 ]  - [  -0.0095270200000000, -0.0081871300000000, -0.0092202300000000 ]  - [  -0.0184077000000000,  0.0081422300000000, -0.0100914100000000 ]  - [  -0.0092912100000000,  0.0078187600000000, -0.0104296900000000 ]  - [  -0.0088702900000000,  0.0082681100000000, -0.0092944100000000 ]  - [  -0.0094597200000000,  0.0082214600000000, -0.0095757600000000 ]  - [   0.0095448800000000, -0.0080892700000000, -0.0096569500000000 ]  - [   0.0089557200000000, -0.0083519900000000, -0.0094058100000000 ]  - [   0.0095439300000000, -0.0080542900000000, -0.0091685800000000 ]  - [   0.0089558300000000, -0.0083667500000000, -0.0093654300000000 ]  - [   0.0007830400000000, -0.0111058000000000,  0.0302566000000000 ]  - [   0.0008346600000000, -0.0101635300000000,  0.0272888100000000 ]  - [   0.0004126100000000, -0.0100465300000000,  0.0307220000000000 ]  - [   0.0002495200000000, -0.0111372800000000,  0.0304483700000000 ]  - [   0.0000998100000000,  0.0111182500000000,  0.0297841100000000 ]  - [  -0.0000648500000000,  0.0112316600000000,  0.0301998100000000 ]  - [   0.0000556800000000,  0.0110518200000000,  0.0296877000000000 ]  - [  -0.0000111700000000,  0.0110594000000000,  0.0297862600000000 ]  - [   0.0091504500000000,  0.0083620300000000, -0.0094381300000000 ]  - [   0.0091495700000000,  0.0082818700000000, -0.0096278200000000 ]  - [   0.0091241400000000,  0.0083988200000000, -0.0092949300000000 ]  - [   0.0091234000000000,  0.0082968000000000, -0.0093846600000000 ]  - [  -0.0087873700000000, -0.0086203400000000, -0.0102355500000000 ]  - [  -0.0095110500000000, -0.0082206900000000, -0.0099257300000000 ]  - [  -0.0087914300000000, -0.0081443600000000, -0.0090982700000000 ]  - [  -0.0095137700000000, -0.0081678700000000, -0.0097117700000000 ]  - [  -0.0091048400000000,  0.0082571600000000, -0.0096095700000000 ]  - [  -0.0092920400000000,  0.0083714200000000, -0.0094700300000000 ]  - [  -0.0090980900000000,  0.0083276900000000, -0.0094040100000000 ]  - [  -0.0091751500000000,  0.0083850200000000, -0.0093051500000000 ]  - [   0.0075504200000000, -0.0081460700000000, -0.0084086000000000 ]  - [   0.0090066700000000, -0.0082671700000000, -0.0099400300000000 ]  - [   0.0090121800000000, -0.0081809000000000, -0.0095699600000000 ]  - [   0.0075728100000000, -0.0089862400000000, -0.0075296800000000 ]  - [  -0.0004658300000000, -0.0111120200000000,  0.0298052600000000 ]  - [   0.0003823600000000, -0.0110766400000000,  0.0299264800000000 ]  - [  -0.0003528600000000, -0.0109916600000000,  0.0298023200000000 ]  - [   0.0002820200000000, -0.0110276400000000,  0.0298674900000000 ]  - [  -0.0418947400000000,  0.0211120100000000,  0.0601311800000000 ]  - [   0.0004475300000000,  0.0108958400000000,  0.0298605100000000 ]  - [  -0.0003147500000000,  0.0108070200000000,  0.0298744300000000 ]  - [   0.0003206300000000,  0.0108127900000000,  0.0301554400000000 ]  - [   0.0002608200000000, -0.0093203000000000, -0.0133863800000000 ]  - [  -0.0006839200000000, -0.0084004100000000, -0.0131004800000000 ]  - [  -0.0000215800000000, -0.0094726600000000, -0.0136191900000000 ]  - [   0.0000130000000000, -0.0095946600000000, -0.0134338900000000 ]  - [   0.0000358400000000,  0.0098783800000000, -0.0135677300000000 ]  - [  -0.0017353300000000,  0.0104586400000000, -0.0155929100000000 ]  - [   0.0000158000000000,  0.0097053300000000, -0.0136371000000000 ]  - [   0.0000375300000000,  0.0096111200000000, -0.0139169300000000 ]  - [   0.0001143300000000, -0.0159586600000000,  0.0027216900000000 ]  - [  -0.0021136300000000, -0.0184139600000000,  0.0013235600000000 ]  - [  -0.0000461800000000, -0.0158385000000000,  0.0023786700000000 ]  - [  -0.0000616600000000, -0.0157572400000000,  0.0023656800000000 ]  - [   0.0001164000000000,  0.0151962900000000,  0.0025821200000000 ]  - [  -0.0000005600000000,  0.0156494900000000,  0.0027202200000000 ]  - [   0.0000453400000000,  0.0155898200000000,  0.0026302900000000 ]  - [  -0.0000655300000000,  0.0156105700000000,  0.0024466700000000 ]  - [  -0.0017609300000000, -0.0082666700000000, -0.0142513000000000 ]  - [   0.0002803800000000, -0.0095469600000000, -0.0136060500000000 ]  - [  -0.0002587100000000, -0.0096735300000000, -0.0137459700000000 ]  - [   0.0001683600000000, -0.0097214500000000, -0.0135728900000000 ]  - [  -0.0003464400000000,  0.0096546500000000, -0.0133894800000000 ]  - [   0.0002309900000000,  0.0095546000000000, -0.0134544500000000 ]  - [  -0.0000973300000000,  0.0095647700000000, -0.0136003800000000 ]  - [   0.0001412900000000,  0.0096456400000000, -0.0136486800000000 ]  - [  -0.0017791400000000, -0.0169909700000000,  0.0031809800000000 ]  - [   0.0002487000000000, -0.0157754200000000,  0.0026445500000000 ]  - [  -0.0000579800000000, -0.0155628000000000,  0.0025993700000000 ]  - [   0.0000606700000000, -0.0154796200000000,  0.0025465700000000 ]  - [  -0.0003592000000000,  0.0159157800000000,  0.0027312000000000 ]  - [   0.0002463400000000,  0.0158199700000000,  0.0027569000000000 ]  - [  -0.0026268400000000,  0.0150941600000000, -0.0002265200000000 ]  - [   0.0001674000000000,  0.0156522100000000,  0.0024321700000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0189811500000000, -0.0152392100000000, -0.0196681400000000 ]  - [   0.0088670500000000,  0.0083549500000000, -0.0093322200000000 ]  - [   0.0092058300000000,  0.0082231800000000, -0.0094201000000000 ]  - [   0.0092416700000000,  0.0082717000000000, -0.0096250600000000 ]  - [  -0.0090231300000000, -0.0082022400000000, -0.0097571200000000 ]  - [  -0.0093056300000000, -0.0082281800000000, -0.0095252300000000 ]  - [  -0.0091497200000000, -0.0082018600000000, -0.0094153900000000 ]  - [  -0.0093485000000000, -0.0082283500000000, -0.0092839700000000 ]  - [  -0.0093404300000000,  0.0060921600000000, -0.0110046800000000 ]  - [  -0.0096726500000000,  0.0073315800000000, -0.0100752200000000 ]  - [  -0.0092247400000000,  0.0082476500000000, -0.0094749900000000 ]  - [  -0.0092694700000000,  0.0082450700000000, -0.0094631100000000 ]  - [   0.0094368000000000, -0.0080302900000000, -0.0098886500000000 ]  - [   0.0091257600000000, -0.0083451600000000, -0.0094347500000000 ]  - [   0.0094026000000000, -0.0080296400000000, -0.0093442400000000 ]  - [   0.0091411200000000, -0.0083449900000000, -0.0094155700000000 ]  - [   0.0000219800000000, -0.0110257600000000,  0.0299173300000000 ]  - [  -0.0003860500000000, -0.0075045900000000,  0.0295986600000000 ]  - [   0.0001699200000000, -0.0106029700000000,  0.0305718400000000 ]  - [  -0.0000567500000000, -0.0109543200000000,  0.0298729800000000 ]  - [  -0.0000807700000000,  0.0111868500000000,  0.0298323900000000 ]  - [   0.0001367500000000,  0.0114483600000000,  0.0297170600000000 ]  - [  -0.0000696200000000,  0.0110874500000000,  0.0297273500000000 ]  - [   0.0000796800000000,  0.0110893500000000,  0.0297228200000000 ]  - [   0.0092078000000000,  0.0087102900000000, -0.0092969800000000 ]  - [   0.0091315100000000,  0.0087124500000000, -0.0094831900000000 ]  - [   0.0091955800000000,  0.0083473500000000, -0.0094112300000000 ]  - [   0.0090943800000000,  0.0083471500000000, -0.0093685000000000 ]  - [  -0.0093564500000000, -0.0084144400000000, -0.0086574100000000 ]  - [  -0.0093219000000000, -0.0082955800000000, -0.0096406600000000 ]  - [  -0.0088695500000000, -0.0084114300000000, -0.0101625400000000 ]  - [  -0.0092689200000000, -0.0082954300000000, -0.0093563600000000 ]  - [  -0.0092325200000000,  0.0092917800000000, -0.0094007600000000 ]  - [  -0.0091218700000000,  0.0083474000000000, -0.0094242600000000 ]  - [  -0.0091645700000000,  0.0083660400000000, -0.0094179800000000 ]  - [  -0.0091083000000000,  0.0083514800000000, -0.0093604900000000 ]  - [   0.0085027700000000, -0.0094461400000000, -0.0098860700000000 ]  - [   0.0093117600000000, -0.0085727300000000, -0.0093487600000000 ]  - [   0.0092236900000000, -0.0085730100000000, -0.0095970200000000 ]  - [   0.0093364500000000, -0.0094374200000000, -0.0095684100000000 ]  - [  -0.0001503800000000, -0.0109764300000000,  0.0302149000000000 ]  - [   0.0000889900000000, -0.0110963000000000,  0.0299343800000000 ]  - [  -0.0002131100000000, -0.0110141700000000,  0.0300288100000000 ]  - [   0.0000945900000000, -0.0110327300000000,  0.0298761100000000 ]  - [  -0.0101255200000000,  0.0206944300000000,  0.0407504400000000 ]  - [   0.0004180000000000,  0.0113118800000000,  0.0302955700000000 ]  - [   0.0000435200000000,  0.0109431800000000,  0.0300539700000000 ]  - [  -0.0001679600000000,  0.0109179300000000,  0.0303726000000000 ]  - [  -0.0000471400000000, -0.0095447300000000, -0.0136178400000000 ]  - [  -0.0010112000000000, -0.0074306800000000, -0.0131257400000000 ]  - [  -0.0000492600000000, -0.0094906900000000, -0.0135515600000000 ]  - [   0.0000438200000000, -0.0095353900000000, -0.0134827800000000 ]  - [  -0.0002762100000000,  0.0097816200000000, -0.0134141600000000 ]  - [  -0.0009904700000000,  0.0107307700000000, -0.0148017300000000 ]  - [  -0.0000573900000000,  0.0097113800000000, -0.0136649900000000 ]  - [   0.0000702300000000,  0.0097070500000000, -0.0138439400000000 ]  - [   0.0002557500000000, -0.0158367100000000,  0.0026707300000000 ]  - [   0.0035671500000000, -0.0105316200000000,  0.0047976400000000 ]  - [  -0.0000292500000000, -0.0158473000000000,  0.0025001800000000 ]  - [  -0.0000127400000000, -0.0158249200000000,  0.0025287900000000 ]  - [  -0.0000039300000000,  0.0155098200000000,  0.0025990500000000 ]  - [  -0.0000076100000000,  0.0154881600000000,  0.0025526300000000 ]  - [   0.0000191700000000,  0.0156095000000000,  0.0026224800000000 ]  - [  -0.0000612100000000,  0.0153352700000000,  0.0026801900000000 ]  - [  -0.0015102300000000, -0.0070974800000000, -0.0142021400000000 ]  - [  -0.0000202300000000, -0.0096105200000000, -0.0135577000000000 ]  - [   0.0000043400000000, -0.0097222800000000, -0.0136954700000000 ]  - [   0.0000275900000000, -0.0097654600000000, -0.0135970800000000 ]  - [   0.0000085300000000,  0.0090988000000000, -0.0136261000000000 ]  - [  -0.0000248800000000,  0.0094935900000000, -0.0135748200000000 ]  - [   0.0000110300000000,  0.0094919200000000, -0.0135536400000000 ]  - [   0.0000281900000000,  0.0095792500000000, -0.0136026100000000 ]  - [   0.0009670600000000, -0.0138095500000000,  0.0018615900000000 ]  - [   0.0000798900000000, -0.0156946000000000,  0.0026065300000000 ]  - [  -0.0000123300000000, -0.0156064300000000,  0.0025486400000000 ]  - [   0.0000191900000000, -0.0155301000000000,  0.0025761200000000 ]  - [  -0.0000147700000000,  0.0159098700000000,  0.0029835200000000 ]  - [   0.0000829200000000,  0.0158147800000000,  0.0027156200000000 ]  - [   0.0005057900000000,  0.0164461700000000,  0.0031934700000000 ]  - [   0.0000073400000000,  0.0157542300000000,  0.0024969700000000 ]- atom:    1  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0007393600000000,  0.0318441600000000,  0.0008187900000000 ]  - 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