# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ef088da-02d8-41bf-bf48-7fa9c34da768/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 RhCl3 / C2/m (12) / materials id 27770](https://mdr.nims.go.jp/datasets/098ad398-5faf-4bcd-a005-f5fa2bac45fd)

## 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/m"  number: 12  Hall_symbol: "-C 2y"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,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     2.971546035000000,    -5.148444710000000,     0.037799335000000 ] # a  - [     2.971546035000000,     5.148444710000000,     0.037799335000000 ] # b  - [    -1.904957150000000,     0.000000000000000,     5.754433610000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.431344510000000,  0.080447990000000,  0.776761800000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.919552010000000,  0.568655490000000,  0.223238200000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.217835680000000,  0.217835680000000,  0.223960130000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.782164320000000,  0.782164320000000,  0.776039870000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.080447990000000,  0.431344510000000,  0.776761800000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.568655490000000,  0.919552010000000,  0.223238200000000 ]    mass: 35.453000  - symbol: Rh # 7    coordinates: [  0.166634530000000,  0.833365470000000,  0.000000000000000 ]    mass: 102.905500  - symbol: Rh # 8    coordinates: [  0.833365470000000,  0.166634530000000,  0.000000000000000 ]    mass: 102.905500  reciprocal_lattice: # without 2pi  - [     0.167556998150991,    -0.097116707697925,     0.055468343766376 ] # a*  - [     0.167556998150991,     0.097116707697925,     0.055468343766376 ] # b*  - [    -0.002201274194457,     0.000000000000000,     0.173050335528010 ] # c*unit_cell:  lattice:  - [     5.943092070000000,     0.000000000000000,     0.075598670000000 ] # a  - [     0.000000000000000,    10.296889419999999,     0.000000000000000 ] # b  - [    -1.904957150000000,     0.000000000000000,     5.754433610000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.255896250000000,  0.824551740000000,  0.776761800000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.744103750000000,  0.824551740000000,  0.223238200000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.217835680000000,  0.000000000000000,  0.223960130000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.782164320000000,  0.000000000000000,  0.776039870000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.255896250000000,  0.175448260000000,  0.776761800000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.744103750000000,  0.175448260000000,  0.223238200000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.755896250000000,  0.324551740000000,  0.776761800000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.244103750000000,  0.324551740000000,  0.223238200000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 9    coordinates: [  0.717835680000000,  0.500000000000000,  0.223960130000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 10    coordinates: [  0.282164320000000,  0.500000000000000,  0.776039870000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 11    coordinates: [  0.755896250000000,  0.675448260000000,  0.776761800000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 12    coordinates: [  0.244103750000000,  0.675448260000000,  0.223238200000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Rh # 13    coordinates: [  0.500000000000000,  0.333365470000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 14    coordinates: [  0.500000000000000,  0.666634530000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 14  - symbol: Rh # 15    coordinates: [  0.000000000000000,  0.833365470000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 16    coordinates: [  0.000000000000000,  0.166634530000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 14supercell:  lattice:  - [    11.886184139999999,     0.000000000000000,     0.151197340000000 ] # a  - [     0.000000000000000,    20.593778839999999,     0.000000000000000 ] # b  - [    -3.809914300000000,     0.000000000000000,    11.508867220000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.127948125000000,  0.412275870000000,  0.388380900000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.627948125000000,  0.412275870000000,  0.388380900000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.127948125000000,  0.912275870000000,  0.388380900000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.627948125000000,  0.912275870000000,  0.388380900000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.127948125000000,  0.412275870000000,  0.888380900000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.627948125000000,  0.412275870000000,  0.888380900000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.127948125000000,  0.912275870000000,  0.888380900000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.627948125000000,  0.912275870000000,  0.888380900000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.372051875000000,  0.412275870000000,  0.111619100000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.872051875000000,  0.412275870000000,  0.111619100000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.372051875000000,  0.912275870000000,  0.111619100000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 12    coordinates: [  0.872051875000000,  0.912275870000000,  0.111619100000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 13    coordinates: [  0.372051875000000,  0.412275870000000,  0.611619100000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 14    coordinates: [  0.872051875000000,  0.412275870000000,  0.611619100000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 15    coordinates: [  0.372051875000000,  0.912275870000000,  0.611619100000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 16    coordinates: [  0.872051875000000,  0.912275870000000,  0.611619100000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 17    coordinates: [  0.108917840000000,  0.000000000000000,  0.111980065000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.608917840000000,  0.000000000000000,  0.111980065000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 19    coordinates: [  0.108917840000000,  0.500000000000000,  0.111980065000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 20    coordinates: [  0.608917840000000,  0.500000000000000,  0.111980065000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 21    coordinates: [  0.108917840000000,  0.000000000000000,  0.611980065000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 22    coordinates: [  0.608917840000000,  0.000000000000000,  0.611980065000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 23    coordinates: [  0.108917840000000,  0.500000000000000,  0.611980065000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 24    coordinates: [  0.608917840000000,  0.500000000000000,  0.611980065000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 25    coordinates: [  0.391082160000000,  0.000000000000000,  0.388019935000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.891082160000000,  0.000000000000000,  0.388019935000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.391082160000000,  0.500000000000000,  0.388019935000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.891082160000000,  0.500000000000000,  0.388019935000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 29    coordinates: [  0.391082160000000,  0.000000000000000,  0.888019935000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 30    coordinates: [  0.891082160000000,  0.000000000000000,  0.888019935000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 31    coordinates: [  0.391082160000000,  0.500000000000000,  0.888019935000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 32    coordinates: [  0.891082160000000,  0.500000000000000,  0.888019935000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 33    coordinates: [  0.127948125000000,  0.087724130000000,  0.388380900000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.627948125000000,  0.087724130000000,  0.388380900000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.127948125000000,  0.587724130000000,  0.388380900000000 ]    mass: 35.453000    reduced_to: 33  - 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symbol: Rh # 108    coordinates: [  0.750000000000000,  0.833317265000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 109    coordinates: [  0.250000000000000,  0.333317265000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 110    coordinates: [  0.750000000000000,  0.333317265000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 111    coordinates: [  0.250000000000000,  0.833317265000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 112    coordinates: [  0.750000000000000,  0.833317265000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 113    coordinates: [  0.000000000000000,  0.416682735000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 114    coordinates: [  0.500000000000000,  0.416682735000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 115    coordinates: [  0.000000000000000,  0.916682735000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 116    coordinates: [  0.500000000000000,  0.916682735000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 117    coordinates: [  0.000000000000000,  0.416682735000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 118    coordinates: [  0.500000000000000,  0.416682735000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 119    coordinates: [  0.000000000000000,  0.916682735000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 120    coordinates: [  0.500000000000000,  0.916682735000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 97  - symbol: Rh # 121    coordinates: [  0.000000000000000,  0.083317265000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 122    coordinates: [  0.500000000000000,  0.083317265000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 123    coordinates: [  0.000000000000000,  0.583317265000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 124    coordinates: [  0.500000000000000,  0.583317265000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 125    coordinates: [  0.000000000000000,  0.083317265000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 126    coordinates: [  0.500000000000000,  0.083317265000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 127    coordinates: [  0.000000000000000,  0.583317265000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 105  - symbol: Rh # 128    coordinates: [  0.500000000000000,  0.583317265000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 105born_effective_charge:- # 1 (Cl)  - [ -0.825528910000000,  0.380960750000000,  0.296546490000000 ]  - [  0.370088510000000, -0.352468500000000,  0.529705040000000 ]  - [  0.143640090000000,  0.239886470000000, -0.176718570000000 ]- # 2 (Cl)  - [ -0.825528910000000, -0.380960750000000,  0.296546490000000 ]  - [ -0.370088510000000, -0.352468500000000, -0.529705040000000 ]  - [  0.143640090000000, -0.239886470000000, -0.176718570000000 ]- # 3 (Cl)  - [ -0.114729850000000,  0.000000000000000, -0.621056450000000 ]  - [ -0.000000000000000, -1.047376010000000,  0.000000000000000 ]  - [ -0.289993110000000, -0.000000000000000, -0.249096350000000 ]- # 4 (Cl)  - [ -0.114729850000000,  0.000000000000000, -0.621056450000000 ]  - [ -0.000000000000000, -1.047376010000000,  0.000000000000000 ]  - [ -0.289993110000000, -0.000000000000000, -0.249096350000000 ]- # 5 (Cl)  - [ -0.825528910000000, -0.380960750000000,  0.296546490000000 ]  - [ -0.370088510000000, -0.352468500000000, -0.529705040000000 ]  - [  0.143640090000000, -0.239886470000000, -0.176718570000000 ]- # 6 (Cl)  - [ -0.825528910000000,  0.380960750000000,  0.296546490000000 ]  - [  0.370088510000000, -0.352468500000000,  0.529705040000000 ]  - [  0.143640090000000,  0.239886470000000, -0.176718570000000 ]- # 7 (Rh)  - [  1.765787670000000, -0.000000000000000,  0.027963470000000 ]  - [ -0.000000000000000,  1.752313010000000, -0.000000000000000 ]  - [  0.002712930000000,  0.000000000000000,  0.602533500000000 ]- # 8 (Rh)  - [  1.765787670000000, -0.000000000000000,  0.027963470000000 ]  - [ -0.000000000000000,  1.752313010000000, -0.000000000000000 ]  - [  0.002712930000000,  0.000000000000000,  0.602533500000000 ]dielectric_constant:  - [  6.354367980000000,  0.000000000000000, -0.024681190000000 ]  - [  0.000000000000000,  6.368210920000000,  0.000000000000000 ]  - [ -0.024683420000000,  0.000000000000000,  3.799298090000000 ]displacements:- atom:    1  displacement:    [   0.0099991910518298,  0.0000000000000000,  0.0001271939818012 ]  forces:  - [  -0.0872376500000000,  0.0218073700000000,  0.0148714700000000 ]  - [   0.0001698800000000, -0.0000841600000000, -0.0001128900000000 ]  - [   0.0001919000000000, -0.0001399300000000,  0.0001429100000000 ]  - [   0.0001817300000000, -0.0001249700000000,  0.0001208800000000 ]  - [   0.0001742900000000, -0.0000611300000000,  0.0000638300000000 ]  - [   0.0001967000000000, -0.0001073600000000,  0.0000739300000000 ]  - [   0.0001799700000000, -0.0001223400000000,  0.0001143100000000 ]  - [   0.0001790400000000, -0.0001231900000000,  0.0001156700000000 ]  - [  -0.0000972000000000, -0.0000676900000000, -0.0001000800000000 ]  - [   0.0000889900000000, -0.0001214200000000,  0.0003328000000000 ]  - [  -0.0001792700000000, -0.0001218800000000, -0.0001134400000000 ]  - [  -0.0001784500000000, -0.0001225400000000, -0.0001148600000000 ]  - [   0.0014729500000000, -0.0010012200000000,  0.0019516300000000 ]  - [   0.0075918000000000, -0.0007344900000000, -0.0081040000000000 ]  - [  -0.0001862400000000, -0.0001275800000000, -0.0001301800000000 ]  - [  -0.0001856400000000, -0.0001282800000000, -0.0001213800000000 ]  - [  -0.0002597900000000, -0.0000115100000000, -0.0004560700000000 ]  - [  -0.0002149800000000, -0.0000668200000000, -0.0004085400000000 ]  - [  -0.0003050800000000,  0.0000065700000000, -0.0004473000000000 ]  - [  -0.0002093800000000,  0.0000660800000000, -0.0003951300000000 ]  - [  -0.0002417900000000, -0.0000164700000000, -0.0004755100000000 ]  - [  -0.0002440200000000, -0.0000674500000000, -0.0004102300000000 ]  - [  -0.0022408300000000, -0.0011724100000000, -0.0009411700000000 ]  - [  -0.0002402600000000, -0.0000705100000000, -0.0002214700000000 ]  - [   0.0002411200000000, -0.0000166300000000,  0.0004669400000000 ]  - [   0.0002345100000000, -0.0000888200000000,  0.0004013700000000 ]  - [   0.0013844100000000,  0.0007508900000000,  0.0006611300000000 ]  - [   0.0023547700000000, -0.0019812200000000,  0.0014826100000000 ]  - [   0.0002590400000000, -0.0000053500000000,  0.0004557700000000 ]  - [   0.0002347500000000, -0.0000341700000000,  0.0004266200000000 ]  - [   0.0002414800000000,  0.0000009100000000,  0.0004400300000000 ]  - [   0.0000839400000000,  0.0000038400000000,  0.0003183100000000 ]  - [  -0.0003429900000000, -0.0004253600000000, -0.0002938800000000 ]  - [   0.0003071300000000,  0.0001893900000000,  0.0001091100000000 ]  - [   0.0000822900000000,  0.0000040500000000, -0.0000711500000000 ]  - [   0.0000893500000000,  0.0001138800000000,  0.0001254000000000 ]  - [   0.0001651300000000,  0.0001269400000000,  0.0001116700000000 ]  - [   0.0001911000000000,  0.0001344000000000,  0.0001099000000000 ]  - [   0.0001559700000000,  0.0000945800000000,  0.0000962800000000 ]  - [   0.0001633000000000,  0.0001066300000000,  0.0000922700000000 ]  - [  -0.0001618400000000,  0.0001267200000000, -0.0001143900000000 ]  - [  -0.0001761700000000,  0.0001234000000000, -0.0000992900000000 ]  - [  -0.0001667100000000,  0.0001045500000000, -0.0000961700000000 ]  - [  -0.0001743300000000,  0.0000808600000000, -0.0000682900000000 ]  - [  -0.0001913800000000,  0.0003565000000000, -0.0003217200000000 ]  - [  -0.0004222500000000,  0.0002950200000000, -0.0001630300000000 ]  - [  -0.0002632800000000,  0.0001191600000000, -0.0000445700000000 ]  - [  -0.0001526700000000,  0.0000947500000000, -0.0000141800000000 ]  - [   0.0002328900000000, -0.0001481200000000,  0.0001461400000000 ]  - [   0.0001854400000000, -0.0000929100000000,  0.0000813600000000 ]  - [   0.0001837200000000, -0.0001733500000000,  0.0001600600000000 ]  - [   0.0002338700000000, -0.0000182100000000,  0.0001378900000000 ]  - [   0.0001613600000000, -0.0001581700000000,  0.0001397200000000 ]  - [   0.0001479000000000, -0.0001112700000000,  0.0001069800000000 ]  - [   0.0001481400000000, -0.0001022900000000,  0.0001016300000000 ]  - [   0.0001612900000000, -0.0000807600000000,  0.0000884300000000 ]  - [  -0.0002200400000000, -0.0001388000000000, -0.0000877000000000 ]  - [  -0.0001635300000000, -0.0001086800000000, -0.0001109700000000 ]  - [  -0.0002189400000000, -0.0001617700000000, -0.0001260500000000 ]  - [  -0.0001635200000000, -0.0001054400000000, -0.0001022600000000 ]  - [  -0.0001352800000000, -0.0002054200000000, -0.0001758200000000 ]  - [  -0.0001169400000000, -0.0000878100000000, -0.0001145400000000 ]  - [  -0.0001376500000000,  0.0000686600000000, -0.0000919300000000 ]  - [  -0.0001162400000000,  0.0000172700000000, -0.0000137400000000 ]  - [  -0.0002729500000000,  0.0000537200000000, -0.0004556000000000 ]  - [  -0.0002387400000000,  0.0000594400000000, -0.0004367600000000 ]  - [  -0.0002375700000000, -0.0000285600000000, -0.0004335400000000 ]  - [  -0.0002376900000000, -0.0000272000000000, -0.0004307100000000 ]  - [  -0.0016337300000000, -0.0046742800000000,  0.0034762400000000 ]  - [  -0.0000540700000000, -0.0000432400000000, -0.0002547000000000 ]  - [  -0.0002780100000000, -0.0001131800000000, -0.0004983400000000 ]  - [  -0.0002373600000000, -0.0000333700000000, -0.0004264300000000 ]  - [  -0.0001767300000000, -0.0004457500000000, -0.0001345900000000 ]  - [   0.0007404800000000,  0.0011873900000000,  0.0012059400000000 ]  - [   0.0002242900000000, -0.0000287900000000,  0.0004099500000000 ]  - [   0.0002595300000000, -0.0000719200000000,  0.0004645700000000 ]  - [   0.0002665900000000,  0.0000373800000000,  0.0004596400000000 ]  - [   0.0002303100000000,  0.0000645500000000,  0.0004652700000000 ]  - [   0.0002358600000000, -0.0000221300000000,  0.0004276200000000 ]  - [   0.0002418900000000, -0.0000347900000000,  0.0004374800000000 ]  - [   0.0034588900000000, -0.0014625100000000,  0.0001606200000000 ]  - [   0.0034028600000000,  0.0015228300000000, -0.0004776600000000 ]  - [   0.0001528400000000,  0.0000974200000000,  0.0000737500000000 ]  - [   0.0001529000000000,  0.0000952600000000,  0.0000749500000000 ]  - [   0.0003063100000000,  0.0001693100000000,  0.0000975300000000 ]  - [   0.0003070000000000,  0.0000990400000000, -0.0000322000000000 ]  - [   0.0001573300000000,  0.0001017600000000,  0.0000854300000000 ]  - [   0.0001572700000000,  0.0001022500000000,  0.0000879200000000 ]  - [   0.0001641800000000,  0.0000561800000000, -0.0006643000000000 ]  - [  -0.0000857700000000,  0.0000927100000000, -0.0001518300000000 ]  - [  -0.0001589800000000,  0.0001056000000000, -0.0000889500000000 ]  - [  -0.0001574200000000,  0.0001028100000000, -0.0000894000000000 ]  - [  -0.0014706300000000,  0.0036070800000000, -0.0034086300000000 ]  - [  -0.0008289700000000, -0.0000071000000000,  0.0001433600000000 ]  - [  -0.0001471600000000,  0.0000937100000000, -0.0000751400000000 ]  - [  -0.0001561400000000,  0.0000965100000000, -0.0000767500000000 ]  - [   0.0000778100000000,  0.0000961800000000, -0.0000286900000000 ]  - [  -0.0000048700000000,  0.0001203700000000, -0.0000162200000000 ]  - [   0.0000236300000000,  0.0001934800000000,  0.0000103000000000 ]  - [  -0.0000181700000000,  0.0002029800000000, -0.0000010600000000 ]  - [   0.0000823400000000,  0.0001645200000000, -0.0000428300000000 ]  - [  -0.0000140800000000, -0.0002724600000000, -0.0000181300000000 ]  - [   0.0001469700000000,  0.0002061100000000,  0.0001352700000000 ]  - [  -0.0000939300000000,  0.0002192800000000, -0.0000488100000000 ]  - [  -0.0002482000000000, -0.0004377500000000, -0.0001069500000000 ]  - [  -0.0001394500000000, -0.0002401600000000, -0.0000019900000000 ]  - [   0.0000006700000000, -0.0001035100000000,  0.0000006300000000 ]  - [  -0.0000017900000000, -0.0001001000000000,  0.0000003900000000 ]  - [   0.0237213800000000, -0.0166016500000000,  0.0155776700000000 ]  - [  -0.0002838200000000, -0.0004428700000000,  0.0000594700000000 ]  - [  -0.0000084700000000, -0.0000628200000000, -0.0000034300000000 ]  - [  -0.0000001500000000, -0.0000749900000000, -0.0000021200000000 ]  - [   0.0001231900000000, -0.0000311700000000,  0.0003342900000000 ]  - [  -0.0001437900000000,  0.0000643500000000, -0.0000224000000000 ]  - [   0.0000107400000000,  0.0002002900000000,  0.0000011300000000 ]  - [  -0.0000067400000000,  0.0002058900000000, -0.0000018500000000 ]  - [   0.0496335000000000,  0.0009224500000000, -0.0247273700000000 ]  - [  -0.0001495800000000,  0.0001553400000000,  0.0000350500000000 ]  - [   0.0000115100000000,  0.0002404300000000,  0.0000015900000000 ]  - [  -0.0000044000000000,  0.0002314900000000, -0.0000038300000000 ]  - [   0.0000513000000000, -0.0001315700000000,  0.0000357900000000 ]  - [  -0.0001065500000000, -0.0000824000000000, -0.0000446900000000 ]  - [   0.0001696700000000, -0.0000647000000000,  0.0000326000000000 ]  - [  -0.0000040400000000, -0.0001706500000000,  0.0000058800000000 ]  - [   0.0002777400000000, -0.0000562400000000,  0.0000573000000000 ]  - [  -0.0001947400000000, -0.0000956600000000,  0.0000255300000000 ]  - [  -0.0000308400000000, -0.0008107800000000, -0.0001744000000000 ]  - [   0.0003107500000000, -0.0001503400000000, -0.0003879600000000 ]- atom:    1  displacement:    [  -0.0099991910518298,  0.0000000000000000, -0.0001271939818012 ]  forces:  - [   0.0895539600000000, -0.0216139500000000, -0.0167838900000000 ]  - [   0.0001706400000000, -0.0001412500000000,  0.0003147100000000 ]  - [   0.0001452500000000, -0.0000852300000000,  0.0000618700000000 ]  - [   0.0001557000000000, -0.0001003200000000,  0.0000835900000000 ]  - [   0.0001618800000000, -0.0001636300000000,  0.0001407100000000 ]  - [   0.0001405600000000, -0.0001174000000000,  0.0001292800000000 ]  - [   0.0001575900000000, -0.0001028800000000,  0.0000898000000000 ]  - [   0.0001586700000000, -0.0001020800000000,  0.0000884600000000 ]  - [  -0.0002407800000000, -0.0001565000000000, -0.0000999800000000 ]  - [  -0.0004301100000000, -0.0001046100000000, -0.0005427400000000 ]  - [  -0.0001590100000000, -0.0001033600000000, -0.0000878300000000 ]  - [  -0.0001597400000000, -0.0001026800000000, -0.0000865100000000 ]  - [  -0.0017887400000000,  0.0007659000000000, -0.0021087200000000 ]  - [  -0.0080382100000000,  0.0004788200000000,  0.0080261300000000 ]  - [  -0.0001518100000000, -0.0000976900000000, -0.0000716700000000 ]  - [  -0.0001522600000000, -0.0000970200000000, -0.0000804600000000 ]  - [  -0.0002207700000000,  0.0000114200000000, -0.0004134500000000 ]  - [  -0.0002651700000000,  0.0000661600000000, -0.0004603600000000 ]  - [  -0.0001742500000000, -0.0000076900000000, -0.0004191100000000 ]  - [  -0.0002703500000000, -0.0000649000000000, -0.0004733400000000 ]  - [  -0.0002390500000000,  0.0000158100000000, -0.0003946100000000 ]  - [  -0.0002365300000000,  0.0000663600000000, -0.0004590400000000 ]  - [   0.0018157100000000,  0.0011742600000000,  0.0000458800000000 ]  - [  -0.0002403000000000,  0.0000685200000000, -0.0006490000000000 ]  - [   0.0002399500000000,  0.0000161800000000,  0.0004029800000000 ]  - [   0.0002463700000000,  0.0000870300000000,  0.0004679600000000 ]  - [  -0.0008660000000000, -0.0007216700000000,  0.0002181400000000 ]  - [  -0.0019421900000000,  0.0020272900000000, -0.0006124300000000 ]  - [   0.0002219300000000,  0.0000052200000000,  0.0004136700000000 ]  - [   0.0002459400000000,  0.0000336900000000,  0.0004425500000000 ]  - [   0.0002392000000000, -0.0000003900000000,  0.0004290800000000 ]  - [   0.0003968900000000, -0.0000029400000000,  0.0005496700000000 ]  - [   0.0006764800000000,  0.0006454400000000,  0.0004918900000000 ]  - [   0.0000327400000000,  0.0000366400000000,  0.0000923300000000 ]  - [   0.0002563900000000,  0.0002116500000000,  0.0002722800000000 ]  - [   0.0002478800000000,  0.0001111500000000,  0.0000762000000000 ]  - [   0.0001727100000000,  0.0000978300000000,  0.0000895600000000 ]  - [   0.0001467900000000,  0.0000904200000000,  0.0000912400000000 ]  - [   0.0001821400000000,  0.0001294500000000,  0.0001045600000000 ]  - [   0.0001748300000000,  0.0001179900000000,  0.0001086500000000 ]  - [  -0.0001745500000000,  0.0000981500000000, -0.0000896300000000 ]  - [  -0.0001602400000000,  0.0001013600000000, -0.0001045400000000 ]  - [  -0.0001699900000000,  0.0001200400000000, -0.0001075400000000 ]  - [  -0.0001620500000000,  0.0001434100000000, -0.0001354500000000 ]  - [  -0.0001413400000000, -0.0001394300000000,  0.0001193100000000 ]  - [   0.0000839900000000, -0.0000697400000000, -0.0000401400000000 ]  - [  -0.0000746700000000,  0.0001050000000000, -0.0001587900000000 ]  - [  -0.0001836300000000,  0.0001296800000000, -0.0001887400000000 ]  - [   0.0001057700000000, -0.0000771400000000,  0.0000583300000000 ]  - [   0.0001513900000000, -0.0001317200000000,  0.0001227000000000 ]  - [   0.0001516100000000, -0.0000519600000000,  0.0000449000000000 ]  - [   0.0001066500000000, -0.0002093400000000,  0.0000675700000000 ]  - [   0.0001766800000000, -0.0000671900000000,  0.0000636600000000 ]  - [   0.0001893600000000, -0.0001138300000000,  0.0000972700000000 ]  - [   0.0001893600000000, -0.0001224900000000,  0.0001018900000000 ]  - [   0.0001753900000000, -0.0001435500000000,  0.0001150900000000 ]  - 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