# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/141b4021-a811-47fe-8362-606b775e3e28/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 SbCl3 / Pnma (62) / materials id 22872](https://mdr.nims.go.jp/datasets/5184fb84-80f5-4792-8cb3-3bc6dc025451)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.080161020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.741557130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.435469430000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.170584260000000,  0.438934770000000,  0.132116100000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.329415740000000,  0.561065230000000,  0.632116100000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.670584260000000,  0.061065230000000,  0.367883900000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.829415740000000,  0.938934770000000,  0.867883900000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.070349780000000,  0.250000000000000,  0.661288200000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.429650220000000,  0.750000000000000,  0.161288200000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.570349780000000,  0.250000000000000,  0.838711800000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.929650220000000,  0.750000000000000,  0.338711800000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.170584260000000,  0.061065230000000,  0.132116100000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.329415740000000,  0.938934770000000,  0.632116100000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.670584260000000,  0.438934770000000,  0.367883900000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.829415740000000,  0.561065230000000,  0.867883900000000 ]    mass: 35.453000  - symbol: Sb # 13    coordinates: [  0.028792830000000,  0.750000000000000,  0.991586560000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.471207170000000,  0.250000000000000,  0.491586560000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.528792830000000,  0.750000000000000,  0.508413440000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.971207170000000,  0.250000000000000,  0.008413440000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.123759909923181,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.114396095012423,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.155388819864226 ] # c*unit_cell:  lattice:  - [     8.080161020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.741557130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.435469430000000 ] # c  points:  - 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symbol: Cl # 9    coordinates: [  0.170584260000000,  0.061065230000000,  0.132116100000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.329415740000000,  0.938934770000000,  0.632116100000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.670584260000000,  0.438934770000000,  0.367883900000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.829415740000000,  0.561065230000000,  0.867883900000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.028792830000000,  0.750000000000000,  0.991586560000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.471207170000000,  0.250000000000000,  0.491586560000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.528792830000000,  0.750000000000000,  0.508413440000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.971207170000000,  0.250000000000000,  0.008413440000000 ]    mass: 121.760000    reduced_to: 16supercell:  lattice:  - [    16.160322040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.483114260000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.870938860000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.085292130000000,  0.219467385000000,  0.066058050000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.585292130000000,  0.219467385000000,  0.066058050000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.085292130000000,  0.719467385000000,  0.066058050000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.585292130000000,  0.719467385000000,  0.066058050000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.085292130000000,  0.219467385000000,  0.566058050000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.585292130000000,  0.219467385000000,  0.566058050000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.085292130000000,  0.719467385000000,  0.566058050000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.585292130000000,  0.719467385000000,  0.566058050000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.164707870000000,  0.280532615000000,  0.316058050000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.664707870000000,  0.280532615000000,  0.316058050000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.164707870000000,  0.780532615000000,  0.316058050000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 12    coordinates: [  0.664707870000000,  0.780532615000000,  0.316058050000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 13    coordinates: [  0.164707870000000,  0.280532615000000,  0.816058050000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 14    coordinates: [  0.664707870000000,  0.280532615000000,  0.816058050000000 ]    mass: 35.453000    reduced_to: 9  - 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symbol: Sb # 103    coordinates: [  0.014396415000000,  0.875000000000000,  0.995793280000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 104    coordinates: [  0.514396415000000,  0.875000000000000,  0.995793280000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 105    coordinates: [  0.235603585000000,  0.125000000000000,  0.245793280000000 ]    mass: 121.760000    reduced_to: 105  - symbol: Sb # 106    coordinates: [  0.735603585000000,  0.125000000000000,  0.245793280000000 ]    mass: 121.760000    reduced_to: 105  - symbol: Sb # 107    coordinates: [  0.235603585000000,  0.625000000000000,  0.245793280000000 ]    mass: 121.760000    reduced_to: 105  - symbol: Sb # 108    coordinates: [  0.735603585000000,  0.625000000000000,  0.245793280000000 ]    mass: 121.760000    reduced_to: 105  - symbol: Sb # 109    coordinates: [  0.235603585000000,  0.125000000000000,  0.745793280000000 ]    mass: 121.760000    reduced_to: 105  - symbol: Sb # 110    coordinates: [  0.735603585000000,  0.125000000000000,  0.745793280000000 ]    mass: 121.760000    reduced_to: 105  - 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symbol: Sb # 119    coordinates: [  0.264396415000000,  0.875000000000000,  0.754206720000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 120    coordinates: [  0.764396415000000,  0.875000000000000,  0.754206720000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 121    coordinates: [  0.485603585000000,  0.125000000000000,  0.004206720000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 122    coordinates: [  0.985603585000000,  0.125000000000000,  0.004206720000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 123    coordinates: [  0.485603585000000,  0.625000000000000,  0.004206720000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 124    coordinates: [  0.985603585000000,  0.625000000000000,  0.004206720000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 125    coordinates: [  0.485603585000000,  0.125000000000000,  0.504206720000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 126    coordinates: [  0.985603585000000,  0.125000000000000,  0.504206720000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 127    coordinates: [  0.485603585000000,  0.625000000000000,  0.504206720000000 ]    mass: 121.760000    reduced_to: 121  - symbol: Sb # 128    coordinates: [  0.985603585000000,  0.625000000000000,  0.504206720000000 ]    mass: 121.760000    reduced_to: 121born_effective_charge:- # 1 (Cl)  - [ -1.015663190000000, -0.157786610000000, -0.376885420000000 ]  - [ -0.662328750000000, -2.206621390000000, -0.048795730000000 ]  - [ -0.553160040000000, -0.196278830000000, -0.619962010000000 ]- # 2 (Cl)  - [ -1.015663190000000, -0.157786610000000,  0.376885420000000 ]  - [ -0.662328750000000, -2.206621390000000,  0.048795730000000 ]  - [  0.553160040000000,  0.196278830000000, -0.619962010000000 ]- # 3 (Cl)  - [ -1.015663190000000,  0.157786610000000,  0.376885420000000 ]  - [  0.662328750000000, -2.206621390000000, -0.048795730000000 ]  - [  0.553160040000000, -0.196278830000000, -0.619962010000000 ]- # 4 (Cl)  - [ -1.015663190000000,  0.157786610000000, -0.376885420000000 ]  - [  0.662328750000000, -2.206621390000000,  0.048795730000000 ]  - [ -0.553160040000000,  0.196278830000000, -0.619962010000000 ]- # 5 (Cl)  - [ -0.878247020000000,  0.000000000000000,  0.736163660000000 ]  - [  0.000000000000000, -0.515271180000000,  0.000000000000000 ]  - [  0.777421480000000,  0.000000000000000, -1.726876060000000 ]- # 6 (Cl)  - [ -0.878247020000000,  0.000000000000000, -0.736163660000000 ]  - [  0.000000000000000, -0.515271180000000,  0.000000000000000 ]  - [ -0.777421480000000,  0.000000000000000, -1.726876060000000 ]- # 7 (Cl)  - [ -0.878247020000000,  0.000000000000000, -0.736163660000000 ]  - [  0.000000000000000, -0.515271180000000,  0.000000000000000 ]  - [ -0.777421480000000,  0.000000000000000, -1.726876060000000 ]- # 8 (Cl)  - [ -0.878247020000000,  0.000000000000000,  0.736163660000000 ]  - [  0.000000000000000, -0.515271180000000,  0.000000000000000 ]  - [  0.777421480000000,  0.000000000000000, -1.726876060000000 ]- # 9 (Cl)  - [ -1.015663190000000,  0.157786610000000, -0.376885420000000 ]  - [  0.662328750000000, -2.206621390000000,  0.048795730000000 ]  - [ -0.553160040000000,  0.196278830000000, -0.619962010000000 ]- # 10 (Cl)  - [ -1.015663190000000,  0.157786610000000,  0.376885420000000 ]  - [  0.662328750000000, -2.206621390000000, -0.048795730000000 ]  - [  0.553160040000000, -0.196278830000000, -0.619962010000000 ]- # 11 (Cl)  - [ -1.015663190000000, -0.157786610000000,  0.376885420000000 ]  - [ -0.662328750000000, -2.206621390000000,  0.048795730000000 ]  - [  0.553160040000000,  0.196278830000000, -0.619962010000000 ]- # 12 (Cl)  - [ -1.015663190000000, -0.157786610000000, -0.376885420000000 ]  - [ -0.662328750000000, -2.206621390000000, -0.048795730000000 ]  - [ -0.553160040000000, -0.196278830000000, -0.619962010000000 ]- # 13 (Sb)  - [  2.909573400000000,  0.000000000000000, -0.150005650000000 ]  - [  0.000000000000000,  4.928513960000000,  0.000000000000000 ]  - [  0.362197220000000,  0.000000000000000,  2.966800070000000 ]- # 14 (Sb)  - [  2.909573400000000,  0.000000000000000,  0.150005650000000 ]  - [  0.000000000000000,  4.928513960000000,  0.000000000000000 ]  - [ -0.362197220000000,  0.000000000000000,  2.966800070000000 ]- # 15 (Sb)  - [  2.909573400000000,  0.000000000000000,  0.150005650000000 ]  - [  0.000000000000000,  4.928513960000000,  0.000000000000000 ]  - [ -0.362197220000000,  0.000000000000000,  2.966800070000000 ]- # 16 (Sb)  - [  2.909573400000000,  0.000000000000000, -0.150005650000000 ]  - [  0.000000000000000,  4.928513960000000,  0.000000000000000 ]  - [  0.362197220000000,  0.000000000000000,  2.966800070000000 ]dielectric_constant:  - [  3.702685390000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.930814570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.672156380000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0511109400000000, -0.0282664300000000, -0.0220301100000000 ]  - [  -0.0000624100000000,  0.0002782000000000, -0.0001557800000000 ]  - [  -0.0002872900000000,  0.0007025500000000, -0.0002903400000000 ]  - [  -0.0001607200000000,  0.0003398200000000, -0.0001849000000000 ]  - [  -0.0003999300000000,  0.0001701900000000, -0.0001419700000000 ]  - [  -0.0000118300000000,  0.0003083900000000, -0.0000944200000000 ]  - [  -0.0002713500000000,  0.0003816500000000, -0.0002092900000000 ]  - [  -0.0001560500000000,  0.0003415400000000, -0.0001731000000000 ]  - [   0.0010945500000000,  0.0004726500000000,  0.0006243300000000 ]  - [   0.0002795000000000, -0.0004802900000000, -0.0002560700000000 ]  - [   0.0001418900000000, -0.0003716200000000, -0.0001734800000000 ]  - [   0.0004201500000000, -0.0000997100000000, -0.0002652600000000 ]  - [   0.0010926700000000,  0.0003744100000000, -0.0009902400000000 ]  - [   0.0002785500000000, -0.0005267700000000, -0.0001970100000000 ]  - [   0.0001417300000000, -0.0002541700000000, -0.0001417200000000 ]  - [   0.0004200300000000, -0.0000788100000000, -0.0002645100000000 ]  - [   0.0005129600000000, -0.0011367200000000, -0.0001497900000000 ]  - [   0.0005082700000000, -0.0002788400000000, -0.0003290000000000 ]  - [  -0.0002806400000000,  0.0001340800000000,  0.0002230000000000 ]  - [  -0.0002787800000000, -0.0002506100000000,  0.0002169300000000 ]  - [  -0.0002929800000000, -0.0004269000000000,  0.0001787900000000 ]  - [  -0.0002931500000000, -0.0001664900000000,  0.0003009000000000 ]  - [  -0.0002886600000000, -0.0000625300000000,  0.0001941100000000 ]  - [  -0.0002870100000000, -0.0003269900000000,  0.0002329000000000 ]  - [   0.0003941400000000,  0.0003189200000000,  0.0002854800000000 ]  - [   0.0001465200000000,  0.0003619900000000,  0.0001913800000000 ]  - [   0.0003944000000000,  0.0002038100000000,  0.0002710300000000 ]  - [   0.0001475700000000,  0.0002287200000000,  0.0001905700000000 ]  - [   0.0003657600000000,  0.0003295500000000,  0.0002418500000000 ]  - [  -0.0006740100000000,  0.0009117700000000, -0.0000543400000000 ]  - [   0.0003666800000000,  0.0002186000000000,  0.0002199400000000 ]  - [  -0.0006942500000000,  0.0055283300000000,  0.0008160500000000 ]  - [  -0.0002741500000000,  0.0001120400000000, -0.0003153800000000 ]  - [   0.0001247100000000, -0.0000178500000000, -0.0007457200000000 ]  - [  -0.0000942100000000,  0.0000296300000000, -0.0005981500000000 ]  - [   0.0000432900000000,  0.0000170500000000, -0.0007077600000000 ]  - [  -0.0036190300000000, -0.0007197800000000,  0.0031472600000000 ]  - [   0.0002015200000000, -0.0000171800000000, -0.0008839800000000 ]  - [  -0.0001030100000000,  0.0000737700000000, -0.0006016600000000 ]  - [   0.0000670200000000,  0.0000151300000000, -0.0007595100000000 ]  - [   0.0015593000000000,  0.0017084400000000,  0.0000172600000000 ]  - [   0.0000457700000000, -0.0000246400000000, -0.0007018000000000 ]  - [  -0.0001985500000000, -0.0000055300000000, -0.0009563400000000 ]  - [   0.0000901800000000,  0.0000347900000000, -0.0007194200000000 ]  - [   0.0000277900000000,  0.0000999300000000, -0.0008700000000000 ]  - [   0.0001640400000000, -0.0000249100000000, -0.0004355100000000 ]  - [  -0.0000051100000000, -0.0000044400000000, -0.0006403900000000 ]  - [   0.0001923400000000,  0.0000252000000000, -0.0004123800000000 ]  - [   0.0008907300000000, -0.0000182900000000,  0.0021582200000000 ]  - [  -0.0000550700000000, -0.0000400600000000,  0.0004867900000000 ]  - [   0.0000270400000000,  0.0000389400000000,  0.0007409900000000 ]  - [  -0.0000270800000000,  0.0000210200000000,  0.0006504300000000 ]  - [   0.0001215600000000, -0.0002109300000000, -0.0001578500000000 ]  - [   0.0014349900000000, -0.0000482300000000,  0.0024762600000000 ]  - [  -0.0000093600000000,  0.0000315200000000,  0.0006770500000000 ]  - [  -0.0000037100000000,  0.0000671400000000,  0.0006704500000000 ]  - [   0.0001953900000000,  0.0000206800000000,  0.0004943900000000 ]  - [   0.0001940200000000, -0.0012721400000000,  0.0000584900000000 ]  - [   0.0001225500000000, -0.0000324000000000,  0.0005676500000000 ]  - [   0.0000222500000000,  0.0000677300000000,  0.0002858900000000 ]  - [   0.0000834900000000,  0.0000004900000000,  0.0006474600000000 ]  - [  -0.0001527700000000,  0.0000076600000000,  0.0008923200000000 ]  - [   0.0000386900000000, -0.0000008300000000,  0.0006899100000000 ]  - [  -0.0001343400000000, -0.0000051700000000,  0.0009251800000000 ]  - [  -0.0040388500000000, -0.0020648200000000, -0.0015856000000000 ]  - [  -0.0000214400000000, -0.0003998300000000, -0.0001465600000000 ]  - [  -0.0004284800000000,  0.0000657200000000, -0.0002513200000000 ]  - [  -0.0001976600000000, -0.0002236100000000, -0.0001917900000000 ]  - [  -0.0002765000000000, -0.0004048100000000, -0.0001148800000000 ]  - [   0.0000171700000000, -0.0004133400000000, -0.0000918500000000 ]  - [  -0.0003567800000000, -0.0001914000000000, -0.0002222100000000 ]  - [  -0.0001863600000000, -0.0002382600000000, -0.0001733900000000 ]  - [   0.0000707200000000,  0.0007368500000000, -0.0001114300000000 ]  - [   0.0003288800000000,  0.0002383800000000, -0.0002448800000000 ]  - [   0.0002288300000000, -0.0002957000000000, -0.0001558500000000 ]  - [   0.0004081400000000,  0.0003758000000000, -0.0003034200000000 ]  - [   0.0002256400000000,  0.0004981500000000, -0.0002251600000000 ]  - [   0.0004083400000000,  0.0001418200000000, -0.0002758600000000 ]  - [   0.0000725200000000,  0.0002216000000000, -0.0000893600000000 ]  - [   0.0003276200000000,  0.0004618400000000, -0.0001910300000000 ]  - [  -0.0000166600000000,  0.0003370400000000,  0.0002352000000000 ]  - [  -0.0000179500000000,  0.0001257700000000,  0.0000289700000000 ]  - [  -0.0001819600000000,  0.0004049200000000,  0.0001742100000000 ]  - [  -0.0001816800000000,  0.0004274300000000,  0.0001852400000000 ]  - [  -0.0003477500000000,  0.0000544100000000,  0.0001935600000000 ]  - [  -0.0003466500000000,  0.0000615100000000,  0.0003021200000000 ]  - [  -0.0002150700000000,  0.0004193100000000,  0.0002089200000000 ]  - [  -0.0002147600000000,  0.0004245500000000,  0.0002248800000000 ]  - [   0.0004847300000000, -0.0002491200000000,  0.0003349000000000 ]  - [   0.0001215800000000, -0.0003509000000000,  0.0002299400000000 ]  - [   0.0003275700000000, -0.0002561100000000,  0.0002385100000000 ]  - [   0.0002009100000000, -0.0002203500000000,  0.0001886800000000 ]  - [   0.0004396100000000, -0.0002694400000000,  0.0002668000000000 ]  - [   0.0043784600000000, -0.0038006900000000,  0.0033583900000000 ]  - [   0.0003011500000000, -0.0002627600000000,  0.0002124600000000 ]  - [  -0.0000599200000000,  0.0005761600000000,  0.0000113200000000 ]  - [   0.0000965700000000, -0.0000890700000000, -0.0005117800000000 ]  - [  -0.0008183800000000, -0.0000766300000000, -0.0003162100000000 ]  - [  -0.0000858900000000, -0.0000173800000000, -0.0004449400000000 ]  - [  -0.0007299400000000,  0.0000515000000000, -0.0002900100000000 ]  - [   0.0055408200000000, -0.0033834800000000,  0.0026381900000000 ]  - [  -0.0008504500000000, -0.0000543400000000, -0.0000936800000000 ]  - [   0.0022883600000000, -0.0017025400000000,  0.0014420700000000 ]  - [  -0.0007413100000000,  0.0000327600000000, -0.0001288700000000 ]  - [  -0.0019308200000000,  0.0020004300000000, -0.0019848100000000 ]  - [  -0.0003877700000000,  0.0004930800000000,  0.0003048600000000 ]  - [   0.0005156100000000, -0.0005199700000000, -0.0002359100000000 ]  - [   0.0003100700000000, -0.0002148100000000, -0.0001729300000000 ]  - [   0.0013820500000000,  0.0006755400000000,  0.0005344900000000 ]  - [   0.0000350000000000,  0.0001252300000000, -0.0015784600000000 ]  - [   0.0004808800000000, -0.0003843100000000, -0.0002160100000000 ]  - [   0.0003136000000000, -0.0001430700000000, -0.0002064300000000 ]  - [  -0.0013096100000000, -0.0012221700000000, -0.0003946100000000 ]  - [  -0.0003223100000000,  0.0003363800000000,  0.0002779500000000 ]  - [  -0.0003556600000000,  0.0005151500000000,  0.0004345000000000 ]  - [  -0.0007083900000000, -0.0005088200000000,  0.0004530100000000 ]  - [  -0.0010960000000000, -0.0008179800000000,  0.0003723800000000 ]  - [  -0.0006871300000000,  0.0005958300000000, -0.0001126000000000 ]  - [  -0.0002100200000000, -0.0000014000000000,  0.0000600000000000 ]  - [  -0.0008838400000000, -0.0005544900000000, -0.0001665200000000 ]  - [  -0.0003344900000000,  0.0001839600000000,  0.0003508700000000 ]  - [   0.0448551100000000,  0.0309407600000000,  0.0134405900000000 ]  - [   0.0001985100000000, -0.0001761500000000,  0.0002724100000000 ]  - [   0.0007011000000000, -0.0008713100000000,  0.0002642000000000 ]  - [  -0.0002664900000000,  0.0001660400000000,  0.0000483600000000 ]  - [   0.0008359800000000,  0.0002701500000000, -0.0005470400000000 ]  - [   0.0002078800000000, -0.0001511800000000,  0.0001773400000000 ]  - [   0.0005779300000000, -0.0002349300000000,  0.0001440000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0514999800000000,  0.0298581100000000,  0.0223003900000000 ]  - [  -0.0004336100000000,  0.0003027800000000, -0.0002613800000000 ]  - [  -0.0002152200000000, -0.0001308300000000, -0.0001284300000000 ]  - [  -0.0003371200000000,  0.0002387100000000, -0.0002323500000000 ]  - [  -0.0000995900000000,  0.0004097600000000, -0.0002761800000000 ]  - [  -0.0004844600000000,  0.0002728700000000, -0.0003224300000000 ]  - [  -0.0002285300000000,  0.0001959900000000, -0.0002088600000000 ]  - [  -0.0003412000000000,  0.0002371400000000, -0.0002440700000000 ]  - [  -0.0005931500000000, -0.0010424200000000, -0.0010246400000000 ]  - [   0.0002224500000000, -0.0000966100000000, -0.0001595500000000 ]  - [   0.0003548900000000, -0.0002106500000000, -0.0002407500000000 ]  - [   0.0000785600000000, -0.0004815000000000, -0.0001494000000000 ]  - [  -0.0005949800000000, -0.0009504100000000,  0.0005706200000000 ]  - [   0.0002215500000000, -0.0000505700000000, -0.0002181300000000 ]  - [   0.0003548100000000, -0.0003272600000000, -0.0002721400000000 ]  - [   0.0000783200000000, -0.0005024100000000, -0.0001498700000000 ]  - [  -0.0010018400000000,  0.0005465200000000,  0.0005616300000000 ]  - [  -0.0010068800000000, -0.0002987000000000,  0.0007464800000000 ]  - [  -0.0002180700000000, -0.0007095700000000,  0.0001951100000000 ]  - [  -0.0002163100000000, -0.0003315600000000,  0.0001987600000000 ]  - [  -0.0002054000000000, -0.0001545900000000,  0.0002380700000000 ]  - [  -0.0002055600000000, -0.0004126700000000,  0.0001166000000000 ]  - [  -0.0002110500000000, -0.0005167500000000,  0.0002240600000000 ]  - 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