# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cce85f23-7500-4420-8aa8-b3d2e9f9764f/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 Cs2Se3 / Cmc2_1 (36) / materials id 7449](https://mdr.nims.go.jp/datasets/91114f1b-4ef2-4ab1-be8f-fedcfe5bfc4c)

## 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:  - [     3.869198830000000,    -5.782333550000000,     0.000000000000000 ] # a  - [     3.869198830000000,     5.782333550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.006437360000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.075331520000000,  0.413826920000000,  0.329177370000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.924668480000000,  0.586173080000000,  0.829177370000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.586173080000000,  0.924668480000000,  0.329177370000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.413826920000000,  0.075331520000000,  0.829177370000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.212356250000000,  0.787643750000000,  0.002508630000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.787643750000000,  0.212356250000000,  0.502508630000000 ]    mass: 78.960000  - symbol: Cs # 7    coordinates: [  0.580788460000000,  0.419211540000000,  0.179931710000000 ]    mass: 132.905452  - symbol: Cs # 8    coordinates: [  0.419211540000000,  0.580788460000000,  0.679931710000000 ]    mass: 132.905452  - symbol: Cs # 9    coordinates: [  0.091699710000000,  0.908300290000000,  0.458204920000000 ]    mass: 132.905452  - symbol: Cs # 10    coordinates: [  0.908300290000000,  0.091699710000000,  0.958204920000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.129225718803394,    -0.086470279805979,     0.000000000000000 ] # a*  - [     0.129225718803394,     0.086470279805979,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.124899497121651 ] # c*unit_cell:  lattice:  - [     7.738397660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.564667099999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.006437360000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.244579220000000,  0.169247700000000,  0.329177370000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.755420780000000,  0.830752300000000,  0.829177370000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.755420780000000,  0.169247700000000,  0.329177370000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.244579220000000,  0.830752300000000,  0.829177370000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.500000000000000,  0.287643750000000,  0.002508630000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.500000000000000,  0.712356250000000,  0.502508630000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.744579220000000,  0.669247700000000,  0.329177370000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 8    coordinates: [  0.255420780000000,  0.330752300000000,  0.829177370000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 9    coordinates: [  0.255420780000000,  0.669247700000000,  0.329177370000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 10    coordinates: [  0.744579220000000,  0.330752300000000,  0.829177370000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 11    coordinates: [  0.000000000000000,  0.787643750000000,  0.002508630000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 12    coordinates: [  0.000000000000000,  0.212356250000000,  0.502508630000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Cs # 13    coordinates: [  0.500000000000000,  0.919211540000000,  0.179931710000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 14    coordinates: [  0.500000000000000,  0.080788460000000,  0.679931710000000 ]    mass: 132.905452    reduced_to: 14  - symbol: Cs # 15    coordinates: [  0.500000000000000,  0.408300290000000,  0.458204920000000 ]    mass: 132.905452    reduced_to: 15  - symbol: Cs # 16    coordinates: [  0.500000000000000,  0.591699710000000,  0.958204920000000 ]    mass: 132.905452    reduced_to: 16  - symbol: Cs # 17    coordinates: [  0.000000000000000,  0.419211540000000,  0.179931710000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 18    coordinates: [  0.000000000000000,  0.580788460000000,  0.679931710000000 ]    mass: 132.905452    reduced_to: 14  - symbol: Cs # 19    coordinates: [  0.000000000000000,  0.908300290000000,  0.458204920000000 ]    mass: 132.905452    reduced_to: 15  - symbol: Cs # 20    coordinates: [  0.000000000000000,  0.091699710000000,  0.958204920000000 ]    mass: 132.905452    reduced_to: 16supercell:  lattice:  - [    15.476795320000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.564667099999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.012874719999999 ] # c  points:  - symbol: Se # 1    coordinates: [  0.122289610000000,  0.169247700000000,  0.164588685000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.622289610000000,  0.169247700000000,  0.164588685000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.122289610000000,  0.169247700000000,  0.664588685000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.622289610000000,  0.169247700000000,  0.664588685000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.377710390000000,  0.830752300000000,  0.414588685000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.877710390000000,  0.830752300000000,  0.414588685000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.377710390000000,  0.830752300000000,  0.914588685000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.877710390000000,  0.830752300000000,  0.914588685000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 9    coordinates: [  0.377710390000000,  0.169247700000000,  0.164588685000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.877710390000000,  0.169247700000000,  0.164588685000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.377710390000000,  0.169247700000000,  0.664588685000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 12    coordinates: [  0.877710390000000,  0.169247700000000,  0.664588685000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 13    coordinates: [  0.122289610000000,  0.830752300000000,  0.414588685000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.622289610000000,  0.830752300000000,  0.414588685000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.122289610000000,  0.830752300000000,  0.914588685000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 16    coordinates: [  0.622289610000000,  0.830752300000000,  0.914588685000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 17    coordinates: [  0.250000000000000,  0.287643750000000,  0.001254315000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.750000000000000,  0.287643750000000,  0.001254315000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.250000000000000,  0.287643750000000,  0.501254315000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 20    coordinates: [  0.750000000000000,  0.287643750000000,  0.501254315000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 21    coordinates: [  0.250000000000000,  0.712356250000000,  0.251254315000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.750000000000000,  0.712356250000000,  0.251254315000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.250000000000000,  0.712356250000000,  0.751254315000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 24    coordinates: [  0.750000000000000,  0.712356250000000,  0.751254315000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 25    coordinates: [  0.372289610000000,  0.669247700000000,  0.164588685000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.872289610000000,  0.669247700000000,  0.164588685000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 27    coordinates: [  0.372289610000000,  0.669247700000000,  0.664588685000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 28    coordinates: [  0.872289610000000,  0.669247700000000,  0.664588685000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 29    coordinates: [  0.127710390000000,  0.330752300000000,  0.414588685000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 30    coordinates: [  0.627710390000000,  0.330752300000000,  0.414588685000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 31    coordinates: [  0.127710390000000,  0.330752300000000,  0.914588685000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 32    coordinates: [  0.627710390000000,  0.330752300000000,  0.914588685000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 33    coordinates: [  0.127710390000000,  0.669247700000000,  0.164588685000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 34    coordinates: [  0.627710390000000,  0.669247700000000,  0.164588685000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 35    coordinates: [  0.127710390000000,  0.669247700000000,  0.664588685000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 36    coordinates: [  0.627710390000000,  0.669247700000000,  0.664588685000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 37    coordinates: [  0.372289610000000,  0.330752300000000,  0.414588685000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 38    coordinates: [  0.872289610000000,  0.330752300000000,  0.414588685000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 39    coordinates: [  0.372289610000000,  0.330752300000000,  0.914588685000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 40    coordinates: [  0.872289610000000,  0.330752300000000,  0.914588685000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 41    coordinates: [  0.000000000000000,  0.787643750000000,  0.001254315000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 42    coordinates: [  0.500000000000000,  0.787643750000000,  0.001254315000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 43    coordinates: [  0.000000000000000,  0.787643750000000,  0.501254315000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 44    coordinates: [  0.500000000000000,  0.787643750000000,  0.501254315000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 45    coordinates: [  0.000000000000000,  0.212356250000000,  0.251254315000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 46    coordinates: [  0.500000000000000,  0.212356250000000,  0.251254315000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 47    coordinates: [  0.000000000000000,  0.212356250000000,  0.751254315000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 48    coordinates: [  0.500000000000000,  0.212356250000000,  0.751254315000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Cs # 49    coordinates: [  0.250000000000000,  0.919211540000000,  0.089965855000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 50    coordinates: [  0.750000000000000,  0.919211540000000,  0.089965855000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 51    coordinates: [  0.250000000000000,  0.919211540000000,  0.589965855000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 52    coordinates: [  0.750000000000000,  0.919211540000000,  0.589965855000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 53    coordinates: [  0.250000000000000,  0.080788460000000,  0.339965855000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 54    coordinates: [  0.750000000000000,  0.080788460000000,  0.339965855000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 55    coordinates: [  0.250000000000000,  0.080788460000000,  0.839965855000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 56    coordinates: [  0.750000000000000,  0.080788460000000,  0.839965855000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 57    coordinates: [  0.250000000000000,  0.408300290000000,  0.229102460000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 58    coordinates: [  0.750000000000000,  0.408300290000000,  0.229102460000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 59    coordinates: [  0.250000000000000,  0.408300290000000,  0.729102460000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 60    coordinates: [  0.750000000000000,  0.408300290000000,  0.729102460000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 61    coordinates: [  0.250000000000000,  0.591699710000000,  0.479102460000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 62    coordinates: [  0.750000000000000,  0.591699710000000,  0.479102460000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 63    coordinates: [  0.250000000000000,  0.591699710000000,  0.979102460000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 64    coordinates: [  0.750000000000000,  0.591699710000000,  0.979102460000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 65    coordinates: [  0.000000000000000,  0.419211540000000,  0.089965855000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 66    coordinates: [  0.500000000000000,  0.419211540000000,  0.089965855000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 67    coordinates: [  0.000000000000000,  0.419211540000000,  0.589965855000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 68    coordinates: [  0.500000000000000,  0.419211540000000,  0.589965855000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 69    coordinates: [  0.000000000000000,  0.580788460000000,  0.339965855000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 70    coordinates: [  0.500000000000000,  0.580788460000000,  0.339965855000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 71    coordinates: [  0.000000000000000,  0.580788460000000,  0.839965855000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 72    coordinates: [  0.500000000000000,  0.580788460000000,  0.839965855000000 ]    mass: 132.905452    reduced_to: 53  - symbol: Cs # 73    coordinates: [  0.000000000000000,  0.908300290000000,  0.229102460000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 74    coordinates: [  0.500000000000000,  0.908300290000000,  0.229102460000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 75    coordinates: [  0.000000000000000,  0.908300290000000,  0.729102460000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 76    coordinates: [  0.500000000000000,  0.908300290000000,  0.729102460000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 77    coordinates: [  0.000000000000000,  0.091699710000000,  0.479102460000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 78    coordinates: [  0.500000000000000,  0.091699710000000,  0.479102460000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 79    coordinates: [  0.000000000000000,  0.091699710000000,  0.979102460000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 80    coordinates: [  0.500000000000000,  0.091699710000000,  0.979102460000000 ]    mass: 132.905452    reduced_to: 61born_effective_charge:- # 1 (Se)  - [ -2.270082860000000,  0.604245680000000,  0.935557610000000 ]  - [  0.261745060000000, -1.130075740000000, -0.164918570000000 ]  - [  0.610916340000000, -0.287347550000000, -1.365233700000000 ]- # 2 (Se)  - [ -2.270082860000000,  0.604245680000000, -0.935557610000000 ]  - [  0.261745060000000, -1.130075740000000,  0.164918570000000 ]  - [ -0.610916340000000,  0.287347550000000, -1.365233700000000 ]- # 3 (Se)  - [ -2.270082860000000, -0.604245680000000, -0.935557610000000 ]  - [ -0.261745060000000, -1.130075740000000, -0.164918570000000 ]  - [ -0.610916340000000, -0.287347550000000, -1.365233700000000 ]- # 4 (Se)  - [ -2.270082860000000, -0.604245680000000,  0.935557610000000 ]  - [ -0.261745060000000, -1.130075740000000,  0.164918570000000 ]  - [  0.610916340000000,  0.287347550000000, -1.365233700000000 ]- # 5 (Se)  - [  2.315219820000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.666960260000000, -0.692016050000000 ]  - [ -0.000000000000000, -1.214174140000000,  0.350695260000000 ]- # 6 (Se)  - [  2.315219820000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.666960260000000,  0.692016050000000 ]  - [  0.000000000000000,  1.214174140000000,  0.350695260000000 ]- # 7 (Cs)  - [  1.287586760000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.395924340000000,  0.144776230000000 ]  - [  0.000000000000000,  0.018805020000000,  1.113941860000000 ]- # 8 (Cs)  - [  1.287586760000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.395924340000000, -0.144776230000000 ]  - [ -0.000000000000000, -0.018805020000000,  1.113941860000000 ]- # 9 (Cs)  - [  0.937359130000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.531187410000000, -0.103692160000000 ]  - [ -0.000000000000000, -0.137221310000000,  1.265830290000000 ]- # 10 (Cs)  - [  0.937359130000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.531187410000000,  0.103692160000000 ]  - [  0.000000000000000,  0.137221310000000,  1.265830290000000 ]dielectric_constant:  - [  8.779423270000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.212239830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.298872750000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0630527200000000,  0.0180867300000000,  0.0262385300000000 ]  - [   0.0023039100000000,  0.0077918000000000,  0.0009660400000000 ]  - [   0.0008092000000000,  0.0081022400000000,  0.0016092900000000 ]  - [   0.0011574100000000,  0.0081158900000000,  0.0015437700000000 ]  - [  -0.0005374200000000, -0.0082602300000000,  0.0018407600000000 ]  - [  -0.0011661100000000, -0.0080205500000000,  0.0014255600000000 ]  - [  -0.0005366000000000, -0.0082025300000000,  0.0013416700000000 ]  - [  -0.0011656200000000, -0.0079108200000000,  0.0015052300000000 ]  - [  -0.0014143300000000,  0.0084022400000000,  0.0022703700000000 ]  - [   0.0092100000000000,  0.0086894100000000,  0.0031787900000000 ]  - [  -0.0006765400000000,  0.0081540600000000,  0.0017277000000000 ]  - [  -0.0012405400000000,  0.0080904100000000,  0.0014565600000000 ]  - [   0.0005494700000000, -0.0082301700000000,  0.0017636300000000 ]  - [   0.0012312100000000, -0.0080346600000000,  0.0015546800000000 ]  - [   0.0005482200000000, -0.0081926100000000,  0.0013945100000000 ]  - [   0.0012311900000000, -0.0080121100000000,  0.0015371100000000 ]  - [  -0.0006624300000000, -0.0152748800000000,  0.0118723700000000 ]  - [  -0.0007132000000000, -0.0143327000000000,  0.0093039300000000 ]  - [  -0.0001044300000000, -0.0142737700000000,  0.0091311800000000 ]  - [  -0.0002720800000000, -0.0152100100000000,  0.0087890300000000 ]  - [   0.0001565100000000,  0.0143734800000000,  0.0093320500000000 ]  - [  -0.0000860800000000,  0.0142977800000000,  0.0097640300000000 ]  - [   0.0000377300000000,  0.0143839800000000,  0.0097321300000000 ]  - [  -0.0000536000000000,  0.0144080600000000,  0.0098258700000000 ]  - [   0.0010030600000000,  0.0081078400000000,  0.0018402300000000 ]  - [   0.0010037600000000,  0.0080091200000000,  0.0015841900000000 ]  - [   0.0010100900000000,  0.0080797100000000,  0.0015766500000000 ]  - [   0.0010105400000000,  0.0079943100000000,  0.0014697200000000 ]  - [  -0.0013275500000000, -0.0077953500000000,  0.0021854800000000 ]  - [  -0.0005127200000000, -0.0081543300000000,  0.0020159000000000 ]  - [  -0.0013309100000000, -0.0081130700000000,  0.0010975700000000 ]  - [  -0.0005169100000000, -0.0082135700000000,  0.0018621000000000 ]  - [  -0.0011343500000000,  0.0081067600000000,  0.0017592600000000 ]  - [  -0.0008279200000000,  0.0079854200000000,  0.0016223900000000 ]  - [  -0.0010555700000000,  0.0080577100000000,  0.0015756200000000 ]  - [  -0.0009500400000000,  0.0080152000000000,  0.0014732200000000 ]  - [   0.0010601900000000, -0.0080627800000000,  0.0022578000000000 ]  - [   0.0020136500000000, -0.0080926500000000,  0.0009586900000000 ]  - [   0.0020315800000000, -0.0075557600000000,  0.0002057000000000 ]  - [   0.0010653400000000, -0.0081598700000000,  0.0016768500000000 ]  - [   0.0003970700000000, -0.0143933300000000,  0.0097187500000000 ]  - [  -0.0004045500000000, -0.0143922100000000,  0.0095959800000000 ]  - [   0.0003055600000000, -0.0144685300000000,  0.0097692200000000 ]  - [  -0.0002655000000000, -0.0144523600000000,  0.0096789400000000 ]  - [   0.0426411700000000,  0.0035995600000000, -0.0217144700000000 ]  - [  -0.0002932200000000,  0.0145947600000000,  0.0099242000000000 ]  - [   0.0002775000000000,  0.0145909500000000,  0.0096754700000000 ]  - [  -0.0002745400000000,  0.0145595500000000,  0.0094125800000000 ]  - [   0.0007626600000000, -0.0147401300000000, -0.0162202000000000 ]  - [  -0.0003166100000000, -0.0141205800000000, -0.0159973600000000 ]  - [   0.0000094500000000, -0.0136980200000000, -0.0159626100000000 ]  - [   0.0000098900000000, -0.0138315100000000, -0.0157143900000000 ]  - [   0.0017776800000000,  0.0127794200000000, -0.0136890400000000 ]  - [  -0.0000370300000000,  0.0135720400000000, -0.0158137600000000 ]  - [  -0.0000107800000000,  0.0137463700000000, -0.0154248600000000 ]  - [  -0.0000384700000000,  0.0136294100000000, -0.0157599300000000 ]  - [   0.0022452400000000, -0.0140094800000000,  0.0041696700000000 ]  - [  -0.0001034500000000, -0.0165106800000000,  0.0028320100000000 ]  - [   0.0000460400000000, -0.0166944400000000,  0.0031019100000000 ]  - [   0.0000362600000000, -0.0166070400000000,  0.0030647700000000 ]  - [   0.0000214700000000,  0.0167723100000000,  0.0027249400000000 ]  - [  -0.0000714900000000,  0.0172329700000000,  0.0029037900000000 ]  - [   0.0000680400000000,  0.0168096200000000,  0.0030802300000000 ]  - [  -0.0000517400000000,  0.0168577800000000,  0.0028307000000000 ]  - [   0.0017625300000000, -0.0148759600000000, -0.0154279100000000 ]  - [  -0.0003281500000000, -0.0137732600000000, -0.0157219400000000 ]  - [   0.0002292200000000, -0.0136737200000000, -0.0156511700000000 ]  - [  -0.0001736700000000, -0.0136514300000000, -0.0157939900000000 ]  - [   0.0003227000000000,  0.0136420600000000, -0.0158938900000000 ]  - [  -0.0002896000000000,  0.0137648800000000, -0.0159020100000000 ]  - [   0.0001013500000000,  0.0137420000000000, -0.0157467000000000 ]  - [  -0.0001247900000000,  0.0137183500000000, -0.0156991000000000 ]  - [   0.0016792800000000, -0.0156964600000000,  0.0022020200000000 ]  - [  -0.0003010000000000, -0.0166578200000000,  0.0028335900000000 ]  - [   0.0000525900000000, -0.0168702800000000,  0.0028540000000000 ]  - [  -0.0000522900000000, -0.0169217300000000,  0.0029341800000000 ]  - [   0.0003443300000000,  0.0164961100000000,  0.0028215000000000 ]  - [  -0.0003127000000000,  0.0165827900000000,  0.0027415900000000 ]  - [   0.0024710400000000,  0.0174383700000000,  0.0059650900000000 ]  - [  -0.0002068600000000,  0.0167599500000000,  0.0030320200000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0667914700000000, -0.0024842800000000, -0.0246109900000000 ]  - [  -0.0004001700000000,  0.0083484900000000,  0.0022459300000000 ]  - [   0.0010933500000000,  0.0080334700000000,  0.0015906900000000 ]  - [   0.0007463000000000,  0.0080204100000000,  0.0016557900000000 ]  - [  -0.0013631500000000, -0.0078750200000000,  0.0013604700000000 ]  - [  -0.0007356600000000, -0.0081153200000000,  0.0017749000000000 ]  - [  -0.0013623300000000, -0.0079338000000000,  0.0018568400000000 ]  - [  -0.0007353500000000, -0.0082214400000000,  0.0016946800000000 ]  - [  -0.0005408100000000,  0.0077294200000000,  0.0009219900000000 ]  - [  -0.0112779100000000,  0.0074572700000000,  0.0000570500000000 ]  - [  -0.0012256800000000,  0.0079816700000000,  0.0014713300000000 ]  - [  -0.0006630900000000,  0.0080461500000000,  0.0017434100000000 ]  - [   0.0013522400000000, -0.0079045400000000,  0.0014360900000000 ]  - [   0.0006706600000000, -0.0081011300000000,  0.0016462700000000 ]  - [   0.0013510600000000, -0.0079413800000000,  0.0018051200000000 ]  - [   0.0006707300000000, -0.0081232900000000,  0.0016622500000000 ]  - [   0.0006622700000000, -0.0135244300000000,  0.0075236800000000 ]  - [   0.0007130500000000, -0.0144542900000000,  0.0100631200000000 ]  - [   0.0001093800000000, -0.0145127700000000,  0.0102275900000000 ]  - [   0.0002727600000000, -0.0135775800000000,  0.0105644800000000 ]  - [  -0.0001548300000000,  0.0144124500000000,  0.0100280700000000 ]  - [   0.0000858000000000,  0.0144873600000000,  0.0095982400000000 ]  - [  -0.0000364200000000,  0.0144006100000000,  0.0096302800000000 ]  - [   0.0000524400000000,  0.0143768400000000,  0.0095367500000000 ]  - [   0.0008976600000000,  0.0080250700000000,  0.0013632900000000 ]  - [   0.0008985200000000,  0.0081262600000000,  0.0016161600000000 ]  - [   0.0008908300000000,  0.0080553900000000,  0.0016229600000000 ]  - [   0.0008914000000000,  0.0081403000000000,  0.0017294400000000 ]  - [  -0.0005799900000000, -0.0083410500000000,  0.0010078100000000 ]  - [  -0.0013844000000000, -0.0079808800000000,  0.0011922300000000 ]  - 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[   0.0003219800000000,  0.0141942400000000,  0.0094482200000000 ]  - [  -0.0002764100000000,  0.0141969900000000,  0.0096854800000000 ]  - [   0.0002729000000000,  0.0142318200000000,  0.0099499900000000 ]  - [  -0.0007397800000000, -0.0127163600000000, -0.0153320900000000 ]  - [   0.0003164800000000, -0.0132929100000000, -0.0155328000000000 ]  - [  -0.0000089100000000, -0.0137198000000000, -0.0155708500000000 ]  - [  -0.0000097100000000, -0.0135873300000000, -0.0158183000000000 ]  - [  -0.0017492800000000,  0.0146114000000000, -0.0177900000000000 ]  - [   0.0000426800000000,  0.0138483700000000, -0.0157331600000000 ]  - [   0.0000129700000000,  0.0136710200000000, -0.0161057900000000 ]  - [   0.0000371400000000,  0.0137879100000000, -0.0157721200000000 ]  - [  -0.0022153900000000, -0.0193968300000000,  0.0016227200000000 ]  - [   0.0001059500000000, -0.0169737400000000,  0.0029338500000000 ]  - [  -0.0000443900000000, -0.0167788100000000,  0.0026711200000000 ]  - [  -0.0000366800000000, -0.0168663600000000,  0.0027086300000000 ]  - [  -0.0000212200000000,  0.0167019100000000,  0.0030428700000000 ]  - [   0.0000710000000000,  0.0162444700000000,  0.0028641900000000 ]  - [  -0.0000662300000000,  0.0166648800000000,  0.0026898300000000 ]  - [   0.0000508000000000,  0.0166135400000000,  0.0029382000000000 ]  - [  -0.0017818100000000, -0.0125034900000000, -0.0161072200000000 ]  - [   0.0003276700000000, -0.0136458000000000, -0.0158114000000000 ]  - [  -0.0002285100000000, -0.0137432900000000, -0.0158804600000000 ]  - [   0.0001733600000000, -0.0137660900000000, -0.0157376800000000 ]  - [  -0.0003225700000000,  0.0137745800000000, -0.0156411500000000 ]  - [   0.0002891200000000,  0.0136526900000000, -0.0156329700000000 ]  - [  -0.0001014200000000,  0.0136751000000000, -0.0157860100000000 ]  - [   0.0001247600000000,  0.0136968200000000, -0.0158326200000000 ]  - [  -0.0016958500000000, -0.0178055700000000,  0.0035879900000000 ]  - [   0.0003005900000000, -0.0168143500000000,  0.0029358900000000 ]  - [  -0.0000525200000000, -0.0166049600000000,  0.0029159500000000 ]  - [   0.0000519300000000, -0.0165540200000000,  0.0028369300000000 ]  - [  -0.0003456400000000,  0.0169754500000000,  0.0029440500000000 ]  - [   0.0003114900000000,  0.0168872900000000,  0.0030258700000000 ]  - [  -0.0024781300000000,  0.0160191000000000, -0.0002459000000000 ]  - [   0.0002052800000000,  0.0167140200000000,  0.0027372700000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0111778900000000, -0.0144622400000000, -0.0091621100000000 ]  - [   0.0006782600000000,  0.0081151500000000,  0.0017366900000000 ]  - [   0.0009844300000000,  0.0079962900000000,  0.0015958200000000 ]  - [   0.0009956100000000,  0.0080494600000000,  0.0014696400000000 ]  - [  -0.0010848800000000, -0.0079524000000000,  0.0015152600000000 ]  - [  -0.0007958900000000, -0.0079228200000000,  0.0011874800000000 ]  - [  -0.0011435200000000, -0.0079526800000000,  0.0017736000000000 ]  - [  -0.0009032400000000, -0.0079220500000000,  0.0016214000000000 ]  - 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[   0.0000394800000000,  0.0131869100000000, -0.0158447700000000 ]  - [  -0.0000778000000000,  0.0135696600000000, -0.0157913400000000 ]  - [  -0.0000021200000000,  0.0135921800000000, -0.0156983400000000 ]  - [   0.0000186000000000,  0.0136717500000000, -0.0157751400000000 ]  - [   0.0014072000000000, -0.0146499700000000,  0.0018880900000000 ]  - [   0.0000923900000000, -0.0167698000000000,  0.0028989300000000 ]  - [  -0.0000084300000000, -0.0166880000000000,  0.0028362400000000 ]  - [   0.0000146100000000, -0.0166112800000000,  0.0028727500000000 ]  - [  -0.0000195200000000,  0.0169570400000000,  0.0032053500000000 ]  - [   0.0001112300000000,  0.0168381300000000,  0.0029871500000000 ]  - [   0.0007244300000000,  0.0174331700000000,  0.0037935800000000 ]  - [   0.0000188000000000,  0.0167711400000000,  0.0028075900000000 ]- atom:    1  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0093845900000000,  0.0306340400000000,  0.0124100800000000 ]  - 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