# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8c861b4-3446-44a9-ba52-a141b8b2ea96/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 Si3N4 / P6_3/m (176) / materials id 988](https://mdr.nims.go.jp/datasets/1aed25c2-690f-4ebc-8baf-d777ca8221ea) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.626798150000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.813399070000000, 6.605000950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.910954279999999 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.329972800000000, 0.029560730000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.029560730000000, 0.699587930000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.300412070000000, 0.329972800000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.699587930000000, 0.670027200000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.670027200000000, 0.970439270000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.970439270000000, 0.300412070000000, 0.250000000000000 ] mass: 14.006700 - symbol: Si # 9 coordinates: [ 0.173899260000000, 0.767526120000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.767526120000000, 0.593626860000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.406373140000000, 0.173899260000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.593626860000000, 0.826100740000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.232473880000000, 0.406373140000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.826100740000000, 0.232473880000000, 0.750000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.131116620774473, 0.075700216170736, 0.000000000000000 ] # a* - [ 0.000000000198511, 0.151400432539984, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.343529957468106 ] # c*unit_cell: lattice: - [ 7.626798150000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.813399070000000, 6.605000950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.910954280000000 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.329972800000000, 0.029560730000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.029560730000000, 0.699587930000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.300412070000000, 0.329972800000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.699587930000000, 0.670027200000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.670027200000000, 0.970439270000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.970439270000000, 0.300412070000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.173899260000000, 0.767526120000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.767526120000000, 0.593626860000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.406373140000000, 0.173899260000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.593626860000000, 0.826100740000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.232473880000000, 0.406373140000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.826100740000000, 0.232473880000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 14supercell: lattice: - [ 7.626798150000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.813399070000000, 6.605000950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.732862839999999 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083333333333333 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666666666667 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333333333333 ] mass: 14.006700 reduced_to: 4 - symbol: N # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916666666666667 ] mass: 14.006700 reduced_to: 4 - symbol: N # 7 coordinates: [ 0.329972800000000, 0.029560730000000, 0.083333333333333 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.329972800000000, 0.029560730000000, 0.416666666666667 ] mass: 14.006700 reduced_to: 7 - symbol: N # 9 coordinates: [ 0.329972800000000, 0.029560730000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 10 coordinates: [ 0.029560730000000, 0.699587930000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.029560730000000, 0.699587930000000, 0.583333333333333 ] mass: 14.006700 reduced_to: 10 - symbol: N # 12 coordinates: [ 0.029560730000000, 0.699587930000000, 0.916666666666667 ] mass: 14.006700 reduced_to: 10 - symbol: N # 13 coordinates: [ 0.300412070000000, 0.329972800000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.300412070000000, 0.329972800000000, 0.583333333333333 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.300412070000000, 0.329972800000000, 0.916666666666667 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.699587930000000, 0.670027200000000, 0.083333333333333 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.699587930000000, 0.670027200000000, 0.416666666666667 ] mass: 14.006700 reduced_to: 16 - symbol: N # 18 coordinates: [ 0.699587930000000, 0.670027200000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 19 coordinates: [ 0.670027200000000, 0.970439270000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.670027200000000, 0.970439270000000, 0.583333333333333 ] mass: 14.006700 reduced_to: 19 - symbol: N # 21 coordinates: [ 0.670027200000000, 0.970439270000000, 0.916666666666667 ] mass: 14.006700 reduced_to: 19 - symbol: N # 22 coordinates: [ 0.970439270000000, 0.300412070000000, 0.083333333333333 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.970439270000000, 0.300412070000000, 0.416666666666667 ] mass: 14.006700 reduced_to: 22 - symbol: N # 24 coordinates: [ 0.970439270000000, 0.300412070000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 22 - symbol: Si # 25 coordinates: [ 0.173899260000000, 0.767526120000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.173899260000000, 0.767526120000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.173899260000000, 0.767526120000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.767526120000000, 0.593626860000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.767526120000000, 0.593626860000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 30 coordinates: [ 0.767526120000000, 0.593626860000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 31 coordinates: [ 0.406373140000000, 0.173899260000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.406373140000000, 0.173899260000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.406373140000000, 0.173899260000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 34 coordinates: [ 0.593626860000000, 0.826100740000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.593626860000000, 0.826100740000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 36 coordinates: [ 0.593626860000000, 0.826100740000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 37 coordinates: [ 0.232473880000000, 0.406373140000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.232473880000000, 0.406373140000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.232473880000000, 0.406373140000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.826100740000000, 0.232473880000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.826100740000000, 0.232473880000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 42 coordinates: [ 0.826100740000000, 0.232473880000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 40born_effective_charge:- # 1 (N) - [ -2.926945270000000, 0.052824690000000, 0.000000000000000 ] - [ -0.052824690000000, -2.926945270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.737621500000000 ]- # 2 (N) - [ -2.926945270000000, 0.052824690000000, 0.000000000000000 ] - [ -0.052824690000000, -2.926945270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.737621500000000 ]- # 3 (N) - [ -1.584249000000000, -0.067532450000000, 0.000000000000000 ] - [ -0.060089350000000, -3.135541160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.802385110000000 ]- # 4 (N) - [ -2.802979980436443, -0.643545308734141, 0.000000000000000 ] - [ -0.636102210509803, -1.916810179563556, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.802385110000000 ]- # 5 (N) - [ -2.692456259557369, 0.699913109957157, 0.000000000000000 ] - [ 0.707356209295022, -2.027333900442631, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.802385110000000 ]- # 6 (N) - [ -2.692456259557369, 0.699913109957157, 0.000000000000000 ] - [ 0.707356209295022, -2.027333900442631, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.802385110000000 ]- # 7 (N) - [ -1.584249000000000, -0.067532450000000, 0.000000000000000 ] - [ -0.060089350000000, -3.135541160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.802385110000000 ]- # 8 (N) - [ -2.802979980436443, -0.643545308734141, 0.000000000000000 ] - [ -0.636102210509803, -1.916810179563556, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.802385110000000 ]- # 9 (Si) - [ 3.137008940000000, 0.075504680000000, 0.000000000000000 ] - [ 0.103278040000000, 3.534078060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.381592270000000 ]- # 10 (Si) - [ 3.512225968645948, 0.113353612281621, 0.000000000000000 ] - [ 0.141126972725405, 3.158861031354053, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.381592270000000 ]- # 11 (Si) - [ 3.357395591377139, -0.230518332497406, 0.000000000000000 ] - [ -0.202744972478890, 3.313691408622861, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.381592270000000 ]- # 12 (Si) - [ 3.357395591377139, -0.230518332497406, 0.000000000000000 ] - [ -0.202744972478890, 3.313691408622861, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.381592270000000 ]- # 13 (Si) - [ 3.512225968645948, 0.113353612281621, 0.000000000000000 ] - [ 0.141126972725405, 3.158861031354053, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.381592270000000 ]- # 14 (Si) - [ 3.137008940000000, 0.075504680000000, 0.000000000000000 ] - [ 0.103278040000000, 3.534078060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.381592270000000 ]dielectric_constant: - [ 4.276845940000000, 0.000000550000000, 0.000000000000000 ] - [ -0.000000550000000, 4.276845940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.368232930000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000131117, 0.0000000000000000 ] forces: - [ -0.3708140300000000, -0.0052435500000000, 0.0000000000000000 ] - [ -0.0046045400000000, -0.0000121300000000, -0.0000584000000000 ] - [ -0.0046045400000000, -0.0000121300000000, 0.0000584000000000 ] - [ 0.0032174900000000, -0.0000116900000000, 0.0000069000000000 ] - [ -0.0000170300000000, -0.0000022200000000, 0.0000000000000000 ] - [ 0.0032174900000000, -0.0000116900000000, -0.0000069000000000 ] - [ 0.0021292400000000, -0.0117910200000000, 0.0000000000000000 ] - [ -0.0007047400000000, -0.0013345400000000, -0.0004475400000000 ] - [ -0.0007047400000000, -0.0013345400000000, 0.0004475400000000 ] - [ 0.0247697600000000, 0.0010673000000000, -0.0083315700000000 ] - [ -0.0002565300000000, 0.0009916600000000, 0.0000000000000000 ] - [ 0.0247697600000000, 0.0010673000000000, 0.0083315700000000 ] - [ 0.0003400800000000, -0.0118401500000000, 0.0057866000000000 ] - [ -0.0012516700000000, 0.0004813900000000, 0.0000000000000000 ] - [ 0.0003400800000000, -0.0118401500000000, -0.0057866000000000 ] - [ 0.0374430100000000, -0.0027775800000000, 0.0000000000000000 ] - [ 0.0053301800000000, -0.0003227000000000, 0.0005247400000000 ] - [ 0.0053301800000000, -0.0003227000000000, -0.0005247400000000 ] - [ 0.0031594900000000, 0.0122251400000000, 0.0026918500000000 ] - [ 0.0004745400000000, -0.0020328500000000, 0.0000000000000000 ] - [ 0.0031594900000000, 0.0122251400000000, -0.0026918500000000 ] - [ 0.0095458300000000, 0.0196704700000000, 0.0000000000000000 ] - [ -0.0008193400000000, 0.0011456400000000, -0.0000669400000000 ] - [ -0.0008193400000000, 0.0011456400000000, 0.0000669400000000 ] - [ 0.1351933200000000, -0.0437643400000000, 0.0000000000000000 ] - [ 0.0057490300000000, 0.0022708200000000, 0.0077267500000000 ] - [ 0.0057490300000000, 0.0022708200000000, -0.0077267500000000 ] - [ -0.0154799100000000, -0.0012244400000000, -0.0130274000000000 ] - [ -0.0019905300000000, -0.0004185400000000, 0.0000000000000000 ] - [ -0.0154799100000000, -0.0012244400000000, 0.0130274000000000 ] - [ -0.0033184300000000, 0.0051437500000000, 0.0047966800000000 ] - [ -0.0003740900000000, 0.0002245100000000, 0.0000000000000000 ] - [ -0.0033184300000000, 0.0051437500000000, -0.0047966800000000 ] - [ 0.1156931700000000, 0.0604255800000000, 0.0000000000000000 ] - [ 0.0001065800000000, 0.0034461900000000, -0.0055024300000000 ] - [ 0.0001065800000000, 0.0034461900000000, 0.0055024300000000 ] - [ 0.0376675600000000, -0.0167075400000000, 0.0000000000000000 ] - [ 0.0033260200000000, -0.0023996700000000, -0.0022567000000000 ] - [ 0.0033260200000000, -0.0023996700000000, 0.0022567000000000 ] - [ -0.0029532600000000, -0.0074743200000000, 0.0081857400000000 ] - [ 0.0003203900000000, -0.0004143900000000, 0.0000000000000000 ] - [ -0.0029532600000000, -0.0074743200000000, -0.0081857400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000131117, 0.0000000000000000 ] forces: - [ 0.3754910100000000, -0.0052425900000000, 0.0000000000000000 ] - [ 0.0046065400000000, -0.0000118800000000, -0.0000582900000000 ] - [ 0.0046065400000000, -0.0000118800000000, 0.0000582900000000 ] - [ -0.0032301600000000, -0.0000117200000000, 0.0000068900000000 ] - [ 0.0000167600000000, -0.0000015300000000, 0.0000000000000000 ] - [ -0.0032301600000000, -0.0000117200000000, -0.0000068900000000 ] - [ -0.0033264400000000, 0.0143480100000000, 0.0000000000000000 ] - [ -0.0004326600000000, 0.0037564000000000, 0.0004477800000000 ] - [ -0.0004326600000000, 0.0037564000000000, -0.0004477800000000 ] - [ -0.0235283200000000, 0.0011701700000000, 0.0085821200000000 ] - [ 0.0018093700000000, 0.0011881400000000, 0.0000000000000000 ] - [ -0.0235283200000000, 0.0011701700000000, -0.0085821200000000 ] - [ -0.0031420500000000, 0.0121368500000000, -0.0057770200000000 ] - [ -0.0014053300000000, -0.0002442200000000, 0.0000000000000000 ] - [ -0.0031420500000000, 0.0121368500000000, 0.0057770200000000 ] - [ -0.0342516400000000, 0.0025536300000000, 0.0000000000000000 ] - [ -0.0027247700000000, 0.0000962400000000, -0.0004942700000000 ] - [ -0.0027247700000000, 0.0000962400000000, 0.0004942700000000 ] - [ -0.0020482200000000, -0.0145517600000000, -0.0026566300000000 ] - [ 0.0006374900000000, -0.0003816700000000, 0.0000000000000000 ] - [ -0.0020482200000000, -0.0145517600000000, 0.0026566300000000 ] - [ -0.0110090400000000, -0.0219645400000000, 0.0000000000000000 ] - [ -0.0006666500000000, -0.0033185800000000, 0.0000569600000000 ] - [ -0.0006666500000000, -0.0033185800000000, -0.0000569600000000 ] - [ -0.1446658400000000, 0.0474666500000000, 0.0000000000000000 ] - [ -0.0064880800000000, -0.0029969700000000, -0.0077979200000000 ] - [ -0.0064880800000000, -0.0029969700000000, 0.0077979200000000 ] - [ 0.0145771200000000, 0.0014587400000000, 0.0129686100000000 ] - [ 0.0010521500000000, 0.0006235500000000, 0.0000000000000000 ] - [ 0.0145771200000000, 0.0014587400000000, -0.0129686100000000 ] - [ 0.0037112200000000, -0.0060926000000000, -0.0048438200000000 ] - [ 0.0007006000000000, -0.0011337600000000, 0.0000000000000000 ] - [ 0.0037112200000000, -0.0060926000000000, 0.0048438200000000 ] - [ -0.1110780300000000, -0.0546037800000000, 0.0000000000000000 ] - [ -0.0003540800000000, -0.0025319200000000, 0.0054542200000000 ] - [ -0.0003540800000000, -0.0025319200000000, -0.0054542200000000 ] - [ -0.0370699600000000, 0.0172954300000000, 0.0000000000000000 ] - [ -0.0024073000000000, 0.0021835500000000, 0.0023112500000000 ] - [ -0.0024073000000000, 0.0021835500000000, -0.0023112500000000 ] - [ 0.0035291400000000, 0.0081944000000000, -0.0081693800000000 ] - [ 0.0002954400000000, 0.0011348800000000, 0.0000000000000000 ] - [ 0.0035291400000000, 0.0081944000000000, 0.0081693800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0921283900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0177315400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0174489500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006986700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014739400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006976500000000 ] - [ -0.0005228800000000, 0.0011908900000000, -0.0083507400000000 ] - [ -0.0001287600000000, 0.0013703400000000, 0.0025096700000000 ] - [ -0.0009173200000000, 0.0010065700000000, 0.0025225500000000 ] - [ -0.0128327300000000, 0.0004425200000000, 0.0008253200000000 ] - [ 0.0007607000000000, 0.0010441100000000, 0.0039402300000000 ] - [ 0.0142616600000000, 0.0016474300000000, 0.0008077100000000 ] - [ 0.0060331300000000, -0.0113347300000000, 0.0008253200000000 ] - [ -0.0012845800000000, 0.0001367300000000, 0.0039402300000000 ] - [ -0.0085575400000000, 0.0115272400000000, 0.0008077100000000 ] - [ 0.0012927900000000, -0.0001426200000000, -0.0083507400000000 ] - [ 0.0012511300000000, -0.0005736600000000, 0.0025096700000000 ] - [ 0.0013303800000000, 0.0002911400000000, 0.0025225500000000 ] - [ 0.0067996000000000, 0.0108922100000000, 0.0008253200000000 ] - [ 0.0005238800000000, -0.0011808400000000, 0.0039402300000000 ] - [ -0.0057041100000000, -0.0131746700000000, 0.0008077100000000 ] - [ -0.0007699000000000, -0.0010482800000000, -0.0083507400000000 ] - [ -0.0011223700000000, -0.0007966800000000, 0.0025096700000000 ] - [ -0.0004130600000000, -0.0012977100000000, 0.0025225500000000 ] - [ 0.0000618500000000, -0.0005020600000000, 0.0252364300000000 ] - [ 0.0042449800000000, -0.0025778700000000, -0.0051520500000000 ] - [ -0.0048183800000000, 0.0018362700000000, -0.0051736900000000 ] - [ 0.0024088400000000, 0.0017179000000000, 0.0029660200000000 ] - [ -0.0004705300000000, 0.0000776900000000, -0.0041282900000000 ] - [ -0.0033498500000000, -0.0015650800000000, 0.0029536000000000 ] - [ -0.0026921600000000, 0.0012271700000000, 0.0029660200000000 ] - [ 0.0001679800000000, -0.0004463300000000, -0.0041282900000000 ] - [ 0.0030303200000000, -0.0021185100000000, 0.0029536000000000 ] - [ -0.0004657200000000, 0.0001974700000000, 0.0252364300000000 ] - [ -0.0043550000000000, -0.0023873300000000, -0.0051520500000000 ] - [ 0.0039994400000000, 0.0032547000000000, -0.0051736900000000 ] - [ 0.0004038700000000, 0.0003045900000000, 0.0252364300000000 ] - [ 0.0001100100000000, 0.0049652000000000, -0.0051520500000000 ] - [ 0.0008189400000000, -0.0050909700000000, -0.0051736900000000 ] - [ 0.0002833200000000, -0.0029450700000000, 0.0029660200000000 ] - [ 0.0003025500000000, 0.0003686400000000, -0.0041282900000000 ] - [ 0.0003195200000000, 0.0036836000000000, 0.0029536000000000 ]- atom: 7 displacement: [ 0.0100000000000000, -0.0000000000131117, 0.0000000000000000 ] forces: - [ 0.0027445400000000, -0.0165006300000000, 0.0000000000000000 ] - [ -0.0001392600000000, -0.0021964500000000, -0.0003920800000000 ] - [ -0.0001392600000000, -0.0021964500000000, 0.0003920800000000 ] - [ 0.0026115000000000, 0.0125213800000000, 0.0062743600000000 ] - [ -0.0000822800000000, -0.0004541500000000, 0.0000000000000000 ] - [ 0.0026115000000000, 0.0125213800000000, -0.0062743600000000 ] - [ -0.0791083900000000, -0.0186425700000000, 0.0000000000000000 ] - [ -0.0030147900000000, 0.0004093200000000, 0.0000297800000000 ] - [ -0.0030147900000000, 0.0004093200000000, -0.0000297800000000 ] - [ 0.0017638800000000, 0.0113619200000000, -0.0071900100000000 ] - [ 0.0009526000000000, 0.0008851400000000, 0.0000000000000000 ] - [ 0.0017638800000000, 0.0113619200000000, 0.0071900100000000 ] - [ 0.0028434100000000, -0.0119682200000000, -0.0089885600000000 ] - [ -0.0011472700000000, 0.0003259300000000, 0.0000000000000000 ] - [ 0.0028434100000000, -0.0119682200000000, 0.0089885600000000 ] - [ 0.0028541000000000, 0.0001596600000000, 0.0000000000000000 ] - [ 0.0014564100000000, -0.0004168800000000, 0.0006112800000000 ] - [ 0.0014564100000000, -0.0004168800000000, -0.0006112800000000 ] - [ 0.0072900600000000, -0.0028740700000000, 0.0054672400000000 ] - [ 0.0001714100000000, -0.0015099100000000, 0.0000000000000000 ] - [ 0.0072900600000000, -0.0028740700000000, -0.0054672400000000 ] - [ 0.0023297300000000, -0.0004589600000000, 0.0000000000000000 ] - [ 0.0011394400000000, 0.0002356100000000, 0.0000705500000000 ] - [ 0.0011394400000000, 0.0002356100000000, -0.0000705500000000 ] - [ 0.0233305900000000, 0.0106439400000000, 0.0000000000000000 ] - [ 0.0020395600000000, 0.0011849200000000, 0.0023623000000000 ] - [ 0.0020395600000000, 0.0011849200000000, -0.0023623000000000 ] - [ -0.0032101800000000, -0.0062838200000000, 0.0006491100000000 ] - [ -0.0015857300000000, -0.0008078200000000, 0.0000000000000000 ] - [ -0.0032101800000000, -0.0062838200000000, -0.0006491100000000 ] - [ 0.0252515100000000, 0.0024353200000000, 0.0006774200000000 ] - [ 0.0007967500000000, -0.0002270200000000, 0.0000000000000000 ] - [ 0.0252515100000000, 0.0024353200000000, -0.0006774200000000 ] - [ -0.0089345500000000, 0.0072459500000000, 0.0000000000000000 ] - [ 0.0014716500000000, 0.0043226600000000, -0.0034942600000000 ] - [ 0.0014716500000000, 0.0043226600000000, 0.0034942600000000 ] - [ -0.0043813300000000, 0.0087583500000000, 0.0000000000000000 ] - [ -0.0027835400000000, 0.0001206800000000, 0.0040082300000000 ] - [ -0.0027835400000000, 0.0001206800000000, -0.0040082300000000 ] - [ -0.0054281400000000, -0.0033414700000000, -0.0010717000000000 ] - [ -0.0005232200000000, -0.0004396800000000, 0.0000000000000000 ] - [ -0.0054281400000000, -0.0033414700000000, 0.0010717000000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000131117, 0.0000000000000000 ] forces: - [ -0.0027093100000000, 0.0164138500000000, 0.0000000000000000 ] - [ 0.0001343600000000, 0.0021957500000000, 0.0003900700000000 ] - [ 0.0001343600000000, 0.0021957500000000, -0.0003900700000000 ] - [ -0.0025979400000000, -0.0124559900000000, -0.0062245300000000 ] - [ 0.0000785400000000, 0.0004506400000000, 0.0000000000000000 ] - [ -0.0025979400000000, -0.0124559900000000, 0.0062245300000000 ] - [ 0.0776595500000000, 0.0211266400000000, 0.0000000000000000 ] - [ 0.0018846200000000, 0.0019761600000000, -0.0000288400000000 ] - [ 0.0018846200000000, 0.0019761600000000, 0.0000288400000000 ] - [ -0.0002388500000000, -0.0092294200000000, 0.0072375200000000 ] - [ 0.0005720300000000, 0.0012976500000000, 0.0000000000000000 ] - [ -0.0002388500000000, -0.0092294200000000, -0.0072375200000000 ] - [ -0.0054984100000000, 0.0122838900000000, 0.0090452700000000 ] - [ -0.0014941600000000, -0.0001055400000000, 0.0000000000000000 ] - [ -0.0054984100000000, 0.0122838900000000, -0.0090452700000000 ] - [ -0.0002033100000000, -0.0004021300000000, 0.0000000000000000 ] - [ 0.0011969300000000, 0.0001850500000000, -0.0006078700000000 ] - [ 0.0011969300000000, 0.0001850500000000, 0.0006078700000000 ] - [ -0.0060672800000000, 0.0004502400000000, -0.0053672700000000 ] - [ 0.0009483500000000, -0.0008924500000000, 0.0000000000000000 ] - [ -0.0060672800000000, 0.0004502400000000, 0.0053672700000000 ] - [ -0.0038544700000000, -0.0017043100000000, 0.0000000000000000 ] - [ -0.0026528100000000, -0.0024062400000000, -0.0000749300000000 ] - [ -0.0026528100000000, -0.0024062400000000, 0.0000749300000000 ] - [ -0.0237230700000000, -0.0109110500000000, 0.0000000000000000 ] - [ -0.0026625700000000, -0.0019143600000000, -0.0023597300000000 ] - [ -0.0026625700000000, -0.0019143600000000, 0.0023597300000000 ] - [ 0.0022460900000000, 0.0064950900000000, -0.0006506800000000 ] - [ 0.0006403000000000, 0.0009991000000000, 0.0000000000000000 ] - [ 0.0022460900000000, 0.0064950900000000, 0.0006506800000000 ] - [ -0.0250035800000000, -0.0036771200000000, -0.0012161900000000 ] - [ -0.0004819600000000, -0.0006526500000000, 0.0000000000000000 ] - [ -0.0250035800000000, -0.0036771200000000, 0.0012161900000000 ] - [ 0.0085594500000000, -0.0062423300000000, 0.0000000000000000 ] - [ -0.0017625800000000, -0.0033904400000000, 0.0034667400000000 ] - [ -0.0017625800000000, -0.0033904400000000, -0.0034667400000000 ] - [ 0.0053038500000000, -0.0089796400000000, 0.0000000000000000 ] - [ 0.0037159000000000, -0.0003012400000000, -0.0039995700000000 ] - [ 0.0037159000000000, -0.0003012400000000, 0.0039995700000000 ] - [ 0.0060780300000000, 0.0040141500000000, 0.0010598700000000 ] - [ 0.0011603800000000, 0.0011511400000000, 0.0000000000000000 ] - [ 0.0060780300000000, 0.0040141500000000, -0.0010598700000000 ]- atom: 7 displacement: [ -0.0049999999936275, 0.0086602540415236, 0.0000000000000000 ] forces: - [ -0.0125552800000000, 0.0338167300000000, 0.0000000000000000 ] - [ -0.0021402400000000, 0.0034306700000000, 0.0000456000000000 ] - [ -0.0021402400000000, 0.0034306700000000, -0.0000456000000000 ] - [ 0.0103182400000000, 0.0079039400000000, 0.0073064400000000 ] - [ -0.0006797400000000, -0.0003058000000000, 0.0000000000000000 ] - [ 0.0103182400000000, 0.0079039400000000, -0.0073064400000000 ] - [ 0.0217956600000000, -0.3235599800000000, 0.0000000000000000 ] - [ -0.0000219900000000, -0.0035341900000000, -0.0044357600000000 ] - [ -0.0000219900000000, -0.0035341900000000, 0.0044357600000000 ] - [ 0.0090549900000000, 0.0106975200000000, -0.0079473500000000 ] - [ 0.0001641000000000, 0.0009491200000000, 0.0000000000000000 ] - [ 0.0090549900000000, 0.0106975200000000, 0.0079473500000000 ] - [ -0.0138986800000000, 0.0182874700000000, 0.0174060700000000 ] - [ -0.0008963400000000, -0.0002332400000000, 0.0000000000000000 ] - [ -0.0138986800000000, 0.0182874700000000, -0.0174060700000000 ] - [ 0.0002111800000000, 0.0029429900000000, 0.0000000000000000 ] - [ 0.0020716100000000, 0.0018732900000000, -0.0005248700000000 ] - [ 0.0020716100000000, 0.0018732900000000, 0.0005248700000000 ] - [ -0.0042027500000000, -0.0033305300000000, -0.0038545800000000 ] - [ 0.0004879300000000, -0.0014437200000000, 0.0000000000000000 ] - [ -0.0042027500000000, -0.0033305300000000, 0.0038545800000000 ] - [ -0.0011794600000000, 0.0004352400000000, 0.0000000000000000 ] - [ -0.0016407700000000, -0.0014447800000000, 0.0010225400000000 ] - [ -0.0016407700000000, -0.0014447800000000, -0.0010225400000000 ] - [ -0.0016690600000000, 0.1213856800000000, 0.0000000000000000 ] - [ 0.0031848300000000, 0.0003981300000000, 0.0054400400000000 ] - [ 0.0031848300000000, 0.0003981300000000, -0.0054400400000000 ] - [ -0.0057327300000000, -0.0085287300000000, 0.0001441200000000 ] - [ -0.0013253000000000, -0.0016040700000000, 0.0000000000000000 ] - [ -0.0057327300000000, -0.0085287300000000, -0.0001441200000000 ] - [ -0.0115036800000000, 0.0630731500000000, 0.0450492400000000 ] - [ 0.0000750100000000, 0.0031927600000000, 0.0000000000000000 ] - [ -0.0115036800000000, 0.0630731500000000, -0.0450492400000000 ] - [ 0.0128055800000000, 0.0014146500000000, 0.0000000000000000 ] - [ -0.0005789000000000, -0.0013142200000000, 0.0026021300000000 ] - [ -0.0005789000000000, -0.0013142200000000, -0.0026021300000000 ] - [ 0.0085437900000000, -0.0198495500000000, 0.0000000000000000 ] - [ 0.0044970700000000, -0.0027455800000000, -0.0066585500000000 ] - [ 0.0044970700000000, -0.0027455800000000, 0.0066585500000000 ] - [ -0.0026219600000000, 0.0058581800000000, 0.0003710900000000 ] - [ 0.0006518300000000, 0.0016105300000000, 0.0000000000000000 ] - [ -0.0026219600000000, 0.0058581800000000, -0.0003710900000000 ]- atom: 7 displacement: [ 0.0049999999936275, -0.0086602540415236, 0.0000000000000000 ] forces: - [ 0.0128077700000000, -0.0343304200000000, 0.0000000000000000 ] - [ 0.0021298000000000, -0.0034078800000000, -0.0000332900000000 ] - [ 0.0021298000000000, -0.0034078800000000, 0.0000332900000000 ] - [ -0.0102649300000000, -0.0079966500000000, -0.0072831800000000 ] - [ 0.0006714800000000, 0.0003004600000000, 0.0000000000000000 ] - [ -0.0102649300000000, -0.0079966500000000, 0.0072831800000000 ] - [ -0.0220926500000000, 0.3324644000000000, 0.0000000000000000 ] - [ -0.0011136900000000, 0.0059206700000000, 0.0043872200000000 ] - [ -0.0011136900000000, 0.0059206700000000, -0.0043872200000000 ] - [ -0.0076249900000000, -0.0085652100000000, 0.0079816300000000 ] - [ 0.0013576200000000, 0.0012371000000000, 0.0000000000000000 ] - [ -0.0076249900000000, -0.0085652100000000, -0.0079816300000000 ] - [ 0.0111249600000000, -0.0179071100000000, -0.0171340800000000 ] - [ -0.0017412700000000, 0.0004480800000000, 0.0000000000000000 ] - [ 0.0111249600000000, -0.0179071100000000, 0.0171340800000000 ] - [ 0.0024612800000000, -0.0031734400000000, 0.0000000000000000 ] - [ 0.0005803600000000, -0.0020985400000000, 0.0005227800000000 ] - [ 0.0005803600000000, -0.0020985400000000, -0.0005227800000000 ] - [ 0.0053528600000000, 0.0009603500000000, 0.0038820500000000 ] - [ 0.0006323100000000, -0.0009560300000000, 0.0000000000000000 ] - [ 0.0053528600000000, 0.0009603500000000, -0.0038820500000000 ] - [ -0.0003739400000000, -0.0026286600000000, 0.0000000000000000 ] - [ 0.0001095600000000, -0.0007327600000000, -0.0010180200000000 ] - [ 0.0001095600000000, -0.0007327600000000, 0.0010180200000000 ] - [ -0.0005102600000000, -0.1292148100000000, 0.0000000000000000 ] - [ -0.0037919100000000, -0.0011410900000000, -0.0054553300000000 ] - [ -0.0037919100000000, -0.0011410900000000, 0.0054553300000000 ] - [ 0.0047553500000000, 0.0087488500000000, -0.0001606700000000 ] - [ 0.0003808900000000, 0.0018014700000000, 0.0000000000000000 ] - [ 0.0047553500000000, 0.0087488500000000, 0.0001606700000000 ] - [ 0.0122202400000000, -0.0634829000000000, -0.0433506100000000 ] - [ 0.0002176400000000, -0.0040416100000000, 0.0000000000000000 ] - [ 0.0122202400000000, -0.0634829000000000, 0.0433506100000000 ] - [ -0.0132308300000000, -0.0005478900000000, 0.0000000000000000 ] - [ 0.0002617300000000, 0.0022109000000000, -0.0026130800000000 ] - [ 0.0002617300000000, 0.0022109000000000, 0.0026130800000000 ] - [ -0.0075545200000000, 0.0196818700000000, 0.0000000000000000 ] - [ -0.0035611400000000, 0.0025664700000000, 0.0066434300000000 ] - [ -0.0035611400000000, 0.0025664700000000, -0.0066434300000000 ] - [ 0.0033102200000000, -0.0051502100000000, -0.0003702800000000 ] - [ -0.0000023500000000, -0.0008903000000000, 0.0000000000000000 ] - [ 0.0033102200000000, -0.0051502100000000, 0.0003702800000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000393400000000, 0.0001198600000000, -0.0083521300000000 ] - [ 0.0004495800000000, -0.0003373500000000, 0.0025066100000000 ] - [ -0.0004448500000000, 0.0003230500000000, 0.0025266100000000 ] - [ 0.0026974500000000, 0.0082520300000000, 0.0008283600000000 ] - [ 0.0000056200000000, 0.0000168400000000, 0.0039389300000000 ] - [ -0.0026525100000000, -0.0081901500000000, 0.0008085900000000 ] - [ -0.0007423500000000, -0.0044267200000000, -0.3369814400000000 ] - [ -0.0005951500000000, 0.0062862000000000, 0.0283092200000000 ] - [ -0.0005428600000000, -0.0038700100000000, 0.0279414000000000 ] - [ -0.0075258400000000, -0.0141127900000000, 0.0040887400000000 ] - [ 0.0007529900000000, 0.0010716900000000, 0.0069064100000000 ] - [ 0.0089841800000000, 0.0162380000000000, 0.0041734200000000 ] - [ -0.0093195400000000, 0.0130917300000000, 0.0041113900000000 ] - [ -0.0013358000000000, 0.0001341200000000, 0.0069071700000000 ] - [ 0.0066082300000000, -0.0127586700000000, 0.0041508300000000 ] - [ 0.0013195200000000, -0.0001052700000000, -0.0056591300000000 ] - [ 0.0003031900000000, 0.0005623800000000, 0.0031858800000000 ] - [ 0.0023444800000000, -0.0007774600000000, 0.0032065300000000 ] - [ 0.0059874400000000, -0.0025424400000000, -0.0001249800000000 ] - [ 0.0005718300000000, -0.0012056700000000, 0.0045357000000000 ] - [ -0.0048496000000000, 0.0001316700000000, -0.0000853500000000 ] - [ -0.0007537100000000, -0.0010824800000000, -0.0056596700000000 ] - [ -0.0006763500000000, -0.0017399800000000, 0.0031867800000000 ] - [ -0.0008415400000000, -0.0004356200000000, 0.0032057600000000 ] - [ -0.0002363200000000, 0.0001029100000000, 0.0411816700000000 ] - [ -0.0004335100000000, 0.0072236500000000, -0.0094580500000000 ] - [ -0.0001514700000000, -0.0078192900000000, -0.0095092400000000 ] - [ 0.0086321600000000, -0.0039626100000000, 0.0044093900000000 ] - [ -0.0004598900000000, 0.0000810100000000, -0.0056627400000000 ] - [ -0.0096068000000000, 0.0041073800000000, 0.0044002700000000 ] - [ 0.0008133700000000, 0.0551576800000000, 0.1212694400000000 ] - [ 0.0001536300000000, -0.0004957100000000, -0.0175043000000000 ] - [ -0.0003148800000000, -0.0511735200000000, 0.1154061200000000 ] - [ -0.0001022700000000, 0.0004598300000000, 0.0083506100000000 ] - [ -0.0016895000000000, 0.0001338200000000, -0.0040154500000000 ] - [ 0.0013531300000000, 0.0007767800000000, -0.0040393500000000 ] - [ 0.0004765400000000, -0.0001212200000000, 0.0128594200000000 ] - [ 0.0020145700000000, 0.0003692000000000, -0.0075613400000000 ] - [ -0.0010709200000000, -0.0005695000000000, -0.0075931000000000 ] - [ -0.0054143300000000, 0.0008845000000000, 0.0026084700000000 ] - [ 0.0003027100000000, 0.0003603800000000, -0.0053854700000000 ] - [ 0.0060287400000000, -0.0001582600000000, 0.0025880100000000 ]- atom: 25 displacement: [ 0.0100000000000000, -0.0000000000131117, 0.0000000000000000 ] forces: - [ 0.1443956400000000, -0.0443356100000000, 0.0000000000000000 ] - [ 0.0061220700000000, 0.0004169700000000, -0.0045581800000000 ] - [ 0.0061220700000000, 0.0004169700000000, 0.0045581800000000 ] - [ -0.0032436300000000, -0.0054646300000000, -0.0000135700000000 ] - [ 0.0000080800000000, -0.0003632900000000, 0.0000000000000000 ] - [ -0.0032436300000000, -0.0054646300000000, 0.0000135700000000 ] - [ 0.0228534100000000, 0.0137024400000000, 0.0000000000000000 ] - [ 0.0017888000000000, 0.0065890000000000, 0.0001473700000000 ] - [ 0.0017888000000000, 0.0065890000000000, -0.0001473700000000 ] - [ 0.0645997900000000, 0.0202037400000000, -0.0452952000000000 ] - [ 0.0043702700000000, 0.0025923200000000, 0.0000000000000000 ] - [ 0.0645997900000000, 0.0202037400000000, 0.0452952000000000 ] - [ -0.0062021700000000, 0.0077467000000000, -0.0080413600000000 ] - [ -0.0023769500000000, 0.0009865000000000, 0.0000000000000000 ] - [ -0.0062021700000000, 0.0077467000000000, 0.0080413600000000 ] - [ -0.0197464300000000, 0.0004587200000000, 0.0000000000000000 ] - [ -0.0030171200000000, 0.0003064700000000, 0.0003550600000000 ] - [ -0.0030171200000000, 0.0003064700000000, -0.0003550600000000 ] - [ -0.0051963400000000, -0.0079733200000000, -0.0057396100000000 ] - [ -0.0002778400000000, -0.0013120800000000, 0.0000000000000000 ] - [ -0.0051963400000000, -0.0079733200000000, 0.0057396100000000 ] - [ 0.0080888200000000, 0.0022969400000000, 0.0000000000000000 ] - [ 0.0016604500000000, -0.0044985200000000, -0.0010416900000000 ] - [ 0.0016604500000000, -0.0044985200000000, 0.0010416900000000 ] - [ -0.3485427200000000, -0.0078120300000000, 0.0000000000000000 ] - [ -0.0249614400000000, -0.0077638100000000, -0.0091136700000000 ] - [ -0.0249614400000000, -0.0077638100000000, 0.0091136700000000 ] - [ 0.0271793400000000, 0.0142766800000000, -0.0098746400000000 ] - [ 0.0048794200000000, 0.0022284700000000, 0.0000000000000000 ] - [ 0.0271793400000000, 0.0142766800000000, 0.0098746400000000 ] - [ 0.0046518000000000, -0.0013954000000000, 0.0058292800000000 ] - [ 0.0030447500000000, -0.0011970300000000, 0.0000000000000000 ] - [ 0.0046518000000000, -0.0013954000000000, -0.0058292800000000 ] - [ 0.0520205500000000, 0.0155760200000000, 0.0000000000000000 ] - [ 0.0049358400000000, -0.0019930700000000, 0.0065920900000000 ] - [ 0.0049358400000000, -0.0019930700000000, -0.0065920900000000 ] - [ 0.0064581900000000, -0.0418498900000000, 0.0000000000000000 ] - [ -0.0020161400000000, -0.0020386300000000, 0.0058528600000000 ] - [ -0.0020161400000000, -0.0020386300000000, -0.0058528600000000 ] - [ -0.0033422700000000, 0.0098375900000000, 0.0034232100000000 ] - [ -0.0010931200000000, 0.0025290200000000, 0.0000000000000000 ] - [ -0.0033422700000000, 0.0098375900000000, -0.0034232100000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000131117, 0.0000000000000000 ] forces: - [ -0.1354670900000000, 0.0400918800000000, 0.0000000000000000 ] - [ -0.0061177700000000, -0.0004074100000000, 0.0045068500000000 ] - [ -0.0061177700000000, -0.0004074100000000, -0.0045068500000000 ] - [ 0.0032404900000000, 0.0054581200000000, 0.0000202800000000 ] - [ -0.0000150300000000, 0.0003634600000000, 0.0000000000000000 ] - [ 0.0032404900000000, 0.0054581200000000, -0.0000202800000000 ] - [ -0.0241967200000000, -0.0120751600000000, 0.0000000000000000 ] - [ -0.0029100000000000, -0.0041798600000000, -0.0001353400000000 ] - [ -0.0029100000000000, -0.0041798600000000, 0.0001353400000000 ] - [ -0.0635509500000000, -0.0186709000000000, 0.0472914000000000 ] - [ -0.0028286500000000, -0.0004038700000000, 0.0000000000000000 ] - [ -0.0635509500000000, -0.0186709000000000, -0.0472914000000000 ] - [ 0.0035161900000000, -0.0074881400000000, 0.0080659000000000 ] - [ -0.0002803700000000, -0.0007416700000000, 0.0000000000000000 ] - [ 0.0035161900000000, -0.0074881400000000, -0.0080659000000000 ] - [ 0.0225388600000000, -0.0006293100000000, 0.0000000000000000 ] - [ 0.0056120400000000, -0.0005051800000000, -0.0003763000000000 ] - [ 0.0056120400000000, -0.0005051800000000, 0.0003763000000000 ] - [ 0.0063047000000000, 0.0055178500000000, 0.0057026400000000 ] - [ 0.0014015000000000, -0.0010967200000000, 0.0000000000000000 ] - [ 0.0063047000000000, 0.0055178500000000, -0.0057026400000000 ] - [ -0.0095664500000000, -0.0045045000000000, 0.0000000000000000 ] - [ -0.0031659900000000, 0.0022986500000000, 0.0010356700000000 ] - [ -0.0031659900000000, 0.0022986500000000, -0.0010356700000000 ] - [ 0.3398272200000000, 0.0138313000000000, 0.0000000000000000 ] - [ 0.0242167900000000, 0.0070373700000000, 0.0089860300000000 ] - [ 0.0242167900000000, 0.0070373700000000, -0.0089860300000000 ] - [ -0.0280951200000000, -0.0142430900000000, 0.0101039800000000 ] - [ -0.0057511800000000, -0.0020362500000000, 0.0000000000000000 ] - [ -0.0280951200000000, -0.0142430900000000, -0.0101039800000000 ] - [ -0.0043516800000000, 0.0004086500000000, -0.0058904300000000 ] - [ -0.0027359900000000, 0.0002673600000000, 0.0000000000000000 ] - [ -0.0043516800000000, 0.0004086500000000, 0.0058904300000000 ] - [ -0.0519832700000000, -0.0146302200000000, 0.0000000000000000 ] - [ -0.0052283900000000, 0.0028786600000000, -0.0065544900000000 ] - [ -0.0052283900000000, 0.0028786600000000, 0.0065544900000000 ] - [ -0.0054521800000000, 0.0415248300000000, 0.0000000000000000 ] - [ 0.0029495000000000, 0.0018248300000000, -0.0058489600000000 ] - [ 0.0029495000000000, 0.0018248300000000, 0.0058489600000000 ] - [ 0.0039748900000000, -0.0090171000000000, -0.0034332800000000 ] - [ 0.0017198900000000, -0.0017860000000000, 0.0000000000000000 ] - [ 0.0039748900000000, -0.0090171000000000, 0.0034332800000000 ]- atom: 25 displacement: [ -0.0049999999936275, 0.0086602540415236, 0.0000000000000000 ] forces: - [ -0.1060152600000000, 0.0666995300000000, 0.0000000000000000 ] - [ -0.0007640100000000, -0.0001891800000000, 0.0041683600000000 ] - [ -0.0007640100000000, -0.0001891800000000, -0.0041683600000000 ] - [ -0.0051433600000000, -0.0070529400000000, -0.0028549600000000 ] - [ -0.0006767900000000, -0.0010132300000000, 0.0000000000000000 ] - [ -0.0051433600000000, -0.0070529400000000, 0.0028549600000000 ] - [ -0.0023296300000000, 0.1289486900000000, 0.0000000000000000 ] - [ -0.0003911000000000, 0.0000668700000000, -0.0065938800000000 ] - [ -0.0003911000000000, 0.0000668700000000, 0.0065938800000000 ] - [ -0.0122587600000000, 0.0225933300000000, 0.0002185000000000 ] - [ 0.0002060000000000, 0.0015018900000000, 0.0000000000000000 ] - [ -0.0122587600000000, 0.0225933300000000, -0.0002185000000000 ] - [ 0.0087604400000000, -0.0137024300000000, -0.0010750800000000 ] - [ 0.0005750500000000, -0.0025316200000000, 0.0000000000000000 ] - [ 0.0087604400000000, -0.0137024300000000, 0.0010750800000000 ] - [ 0.0144356500000000, -0.0015819900000000, 0.0000000000000000 ] - [ 0.0015826300000000, -0.0019386400000000, 0.0011812700000000 ] - [ 0.0015826300000000, -0.0019386400000000, -0.0011812700000000 ] - [ 0.0002525500000000, 0.0058516600000000, 0.0032921700000000 ] - [ 0.0002923300000000, -0.0002876300000000, 0.0000000000000000 ] - [ 0.0002525500000000, 0.0058516600000000, -0.0032921700000000 ] - [ -0.0050088100000000, -0.0135579000000000, 0.0000000000000000 ] - [ -0.0019456000000000, 0.0000824800000000, 0.0015021600000000 ] - [ -0.0019456000000000, 0.0000824800000000, -0.0015021600000000 ] - [ 0.1574961100000000, -0.2730435700000000, 0.0000000000000000 ] - [ 0.0055313900000000, -0.0074331300000000, 0.0008430300000000 ] - [ 0.0055313900000000, -0.0074331300000000, -0.0008430300000000 ] - [ -0.0050327200000000, 0.0026495400000000, -0.0017098200000000 ] - [ -0.0030590900000000, 0.0019407400000000, 0.0000000000000000 ] - [ -0.0050327200000000, 0.0026495400000000, 0.0017098200000000 ] - [ 0.0003318000000000, 0.0297706000000000, 0.0308422200000000 ] - [ -0.0001261300000000, 0.0049141500000000, 0.0000000000000000 ] - [ 0.0003318000000000, 0.0297706000000000, -0.0308422200000000 ] - [ -0.0251044400000000, -0.0234472500000000, 0.0000000000000000 ] - [ -0.0026942900000000, -0.0014635900000000, -0.0031881800000000 ] - [ -0.0026942900000000, -0.0014635900000000, 0.0031881800000000 ] - [ -0.0263746700000000, 0.0442771400000000, 0.0000000000000000 ] - [ -0.0020668000000000, 0.0043229700000000, -0.0018572600000000 ] - [ -0.0020668000000000, 0.0043229700000000, 0.0018572600000000 ] - [ 0.0102461000000000, 0.0003626900000000, -0.0075742800000000 ] - [ 0.0028731200000000, -0.0006594000000000, 0.0000000000000000 ] - [ 0.0102461000000000, 0.0003626900000000, 0.0075742800000000 ]- atom: 25 displacement: [ 0.0049999999936275, -0.0086602540415236, 0.0000000000000000 ] forces: - [ 0.1128785100000000, -0.0687744600000000, 0.0000000000000000 ] - [ 0.0007959000000000, 0.0001804000000000, -0.0041864600000000 ] - [ 0.0007959000000000, 0.0001804000000000, 0.0041864600000000 ] - [ 0.0051832600000000, 0.0070229800000000, 0.0028682900000000 ] - [ 0.0006769500000000, 0.0010066400000000, 0.0000000000000000 ] - [ 0.0051832600000000, 0.0070229800000000, -0.0028682900000000 ] - [ 0.0024872400000000, -0.1195400500000000, 0.0000000000000000 ] - [ -0.0007266900000000, 0.0023610800000000, 0.0065739600000000 ] - [ -0.0007266900000000, 0.0023610800000000, -0.0065739600000000 ] - [ 0.0142616200000000, -0.0201210800000000, -0.0009032300000000 ] - [ 0.0013394900000000, 0.0006832200000000, 0.0000000000000000 ] - [ 0.0142616200000000, -0.0201210800000000, 0.0009032300000000 ] - [ -0.0114473000000000, 0.0138888500000000, 0.0010554600000000 ] - [ -0.0032290000000000, 0.0027533200000000, 0.0000000000000000 ] - [ -0.0114473000000000, 0.0138888500000000, -0.0010554600000000 ] - [ -0.0117496500000000, 0.0013941900000000, 0.0000000000000000 ] - [ 0.0010131300000000, 0.0017249500000000, -0.0011743800000000 ] - [ 0.0010131300000000, 0.0017249500000000, 0.0011743800000000 ] - [ 0.0008730700000000, -0.0082239800000000, -0.0033327300000000 ] - [ 0.0008327600000000, -0.0020999300000000, 0.0000000000000000 ] - [ 0.0008730700000000, -0.0082239800000000, 0.0033327300000000 ] - [ 0.0035376500000000, 0.0115722600000000, 0.0000000000000000 ] - [ 0.0004509900000000, -0.0022729100000000, -0.0015409000000000 ] - [ 0.0004509900000000, -0.0022729100000000, 0.0015409000000000 ] - [ -0.1678767400000000, 0.2664960300000000, 0.0000000000000000 ] - [ -0.0062389700000000, 0.0066868600000000, -0.0009904900000000 ] - [ -0.0062389700000000, 0.0066868600000000, 0.0009904900000000 ] - [ 0.0042173700000000, -0.0024074800000000, 0.0016682200000000 ] - [ 0.0021543100000000, -0.0017251000000000, 0.0000000000000000 ] - [ 0.0042173700000000, -0.0024074800000000, -0.0016682200000000 ] - [ 0.0000858100000000, -0.0305188200000000, -0.0307981900000000 ] - [ 0.0004422100000000, -0.0058155600000000, 0.0000000000000000 ] - [ 0.0000858100000000, -0.0305188200000000, 0.0307981900000000 ] - [ 0.0247962100000000, 0.0242397900000000, 0.0000000000000000 ] - [ 0.0023973000000000, 0.0023265300000000, 0.0032070300000000 ] - [ 0.0023973000000000, 0.0023265300000000, -0.0032070300000000 ] - [ 0.0277259300000000, -0.0445794500000000, 0.0000000000000000 ] - [ 0.0030044800000000, -0.0044843400000000, 0.0019017900000000 ] - [ 0.0030044800000000, -0.0044843400000000, -0.0019017900000000 ] - [ -0.0097422700000000, 0.0003416100000000, 0.0077279500000000 ] - [ -0.0022712300000000, 0.0013798100000000, 0.0000000000000000 ] - [ -0.0097422700000000, 0.0003416100000000, -0.0077279500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004428100000000, 0.0001432000000000, 0.0252393300000000 ] - [ -0.0077970300000000, 0.0018646600000000, -0.0051702300000000 ] - [ 0.0077283600000000, -0.0018237200000000, -0.0051610300000000 ] - [ 0.0081996900000000, 0.0103039600000000, 0.0029708800000000 ] - [ -0.0000074800000000, -0.0000090100000000, -0.0041242400000000 ] - [ -0.0081560600000000, -0.0102696900000000, 0.0029459000000000 ] - [ -0.0006369000000000, 0.0007699700000000, 0.0411879600000000 ] - [ -0.0029286600000000, -0.0064809600000000, -0.0094941900000000 ] - [ 0.0017879000000000, 0.0088232800000000, -0.0094804500000000 ] - [ -0.0464866400000000, -0.0250029600000000, 0.1213754100000000 ] - [ 0.0007775600000000, 0.0010988400000000, -0.0174995000000000 ] - [ 0.0438773200000000, 0.0249714700000000, 0.1152947000000000 ] - [ -0.0011757400000000, -0.0007247100000000, 0.0044443800000000 ] - [ -0.0013266300000000, 0.0001196900000000, -0.0056560500000000 ] - [ -0.0014820800000000, 0.0009584000000000, 0.0043579800000000 ] - [ 0.0013764500000000, -0.0001123600000000, 0.0128677800000000 ] - [ 0.0079427100000000, 0.0006772100000000, -0.0075680100000000 ] - [ -0.0053591000000000, -0.0008830300000000, -0.0075951800000000 ] - [ -0.0004990000000000, -0.0013866600000000, 0.0026214200000000 ] - [ 0.0005525700000000, -0.0012078500000000, -0.0053796900000000 ] - [ 0.0016292700000000, -0.0010169200000000, 0.0025692800000000 ] - [ -0.0007692100000000, -0.0011112300000000, 0.0083561100000000 ] - [ -0.0016273300000000, 0.0024348600000000, -0.0040240600000000 ] - [ 0.0001237000000000, -0.0045979200000000, -0.0040386900000000 ] - [ 0.0045371900000000, 0.0021091600000000, -0.3691860400000000 ] - [ 0.0086832900000000, 0.0037771000000000, 0.0532812300000000 ] - [ -0.0094161600000000, -0.0045574200000000, 0.0527894300000000 ] - [ -0.0371683600000000, -0.0143337900000000, -0.0051472900000000 ] - [ -0.0004718700000000, 0.0000988200000000, 0.0125651900000000 ] - [ 0.0361904700000000, 0.0144870400000000, -0.0051970500000000 ] - [ -0.0015414100000000, 0.0120824000000000, -0.0052661100000000 ] - [ 0.0001689800000000, -0.0004287300000000, 0.0125652700000000 ] - [ 0.0018358600000000, -0.0129344900000000, -0.0050790700000000 ] - [ -0.0002238200000000, 0.0004468500000000, -0.0052147000000000 ] - [ 0.0017617600000000, 0.0061425800000000, 0.0024644000000000 ] - [ -0.0019985200000000, -0.0051994100000000, 0.0024898600000000 ] - [ 0.0004414800000000, -0.0000530000000000, -0.0052160600000000 ] - [ 0.0038506000000000, -0.0057698000000000, 0.0024524900000000 ] - [ -0.0029003300000000, 0.0055124500000000, 0.0025029300000000 ] - [ 0.0037449200000000, -0.0064966700000000, -0.0033855800000000 ] - [ 0.0003164700000000, 0.0003643100000000, 0.0068694000000000 ] - [ -0.0031113700000000, 0.0072140700000000, -0.0033280700000000 ]