# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/697a8dcb-3c78-4498-901d-a75940d3ef09/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 Ba(PrSe2)2 / I-42d (122) / materials id 33606](https://mdr.nims.go.jp/datasets/20bf2ebd-f5d9-4af9-8656-6a1d64f69ccb) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.553086575000000, 4.553086575000000, 4.544803435000000 ] # a - [ 4.553086575000000, -4.553086575000000, 4.544803435000000 ] # b - [ 4.553086575000000, 4.553086575000000, -4.544803435000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Pr # 3 coordinates: [ 0.375000000000000, 0.751306630000000, 0.876306630000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.501306630000000, 0.625000000000000, 0.376306630000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.875000000000000, 0.498693370000000, 0.123693370000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.248693370000000, 0.125000000000000, 0.623693370000000 ] mass: 140.907650 - symbol: Se # 7 coordinates: [ 0.143228130000000, 0.390082400000000, 0.913132510000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.980095620000000, 0.726949890000000, 0.586867490000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.609917600000000, 0.523050110000000, 0.753145730000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.476949890000000, 0.230095620000000, 0.086867490000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.140082400000000, 0.393228130000000, 0.413132510000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.273050110000000, 0.859917600000000, 0.253145730000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.606771870000000, 0.019904380000000, 0.746854270000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.769904380000000, 0.856771870000000, 0.246854270000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.109815614476867, 0.110015759130406 ] # a* - [ 0.109815614476867, 0.000000000000000, 0.110015759130406 ] # b* - [ 0.109815614476867, 0.109815614476867, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.106173150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.106173150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.089606870000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Pr # 5 coordinates: [ 0.126306630000000, 0.750000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.250000000000000, 0.126306630000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.873693370000000, 0.250000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.250000000000000, 0.373693370000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 8 - symbol: Pr # 9 coordinates: [ 0.626306630000000, 0.250000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 10 coordinates: [ 0.750000000000000, 0.626306630000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 11 coordinates: [ 0.373693370000000, 0.750000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 12 coordinates: [ 0.750000000000000, 0.873693370000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 8 - symbol: Se # 13 coordinates: [ 0.079993390000000, 0.833139120000000, 0.310089010000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.166860880000000, 0.420006610000000, 0.560089010000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.833139120000000, 0.920006610000000, 0.689910990000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.920006610000000, 0.166860880000000, 0.310089010000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.333139120000000, 0.079993390000000, 0.060089010000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.420006610000000, 0.833139120000000, 0.439910990000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.079993390000000, 0.666860880000000, 0.939910990000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.166860880000000, 0.079993390000000, 0.689910990000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.579993390000000, 0.333139120000000, 0.810089010000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.666860880000000, 0.920006610000000, 0.060089010000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.333139120000000, 0.420006610000000, 0.189910990000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.420006610000000, 0.666860880000000, 0.810089010000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 25 coordinates: [ 0.833139120000000, 0.579993390000000, 0.560089010000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.920006610000000, 0.333139120000000, 0.939910990000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 27 coordinates: [ 0.579993390000000, 0.166860880000000, 0.439910990000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.666860880000000, 0.579993390000000, 0.189910990000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 9.106173150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.106173150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.179213740000002 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Pr # 9 coordinates: [ 0.126306630000000, 0.750000000000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.126306630000000, 0.750000000000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.250000000000000, 0.126306630000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 12 coordinates: [ 0.250000000000000, 0.126306630000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 13 coordinates: [ 0.873693370000000, 0.250000000000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.873693370000000, 0.250000000000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 15 coordinates: [ 0.250000000000000, 0.373693370000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 16 coordinates: [ 0.250000000000000, 0.373693370000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 17 coordinates: [ 0.626306630000000, 0.250000000000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 18 coordinates: [ 0.626306630000000, 0.250000000000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 19 coordinates: [ 0.750000000000000, 0.626306630000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 20 coordinates: [ 0.750000000000000, 0.626306630000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 21 coordinates: [ 0.373693370000000, 0.750000000000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 22 coordinates: [ 0.373693370000000, 0.750000000000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 23 coordinates: [ 0.750000000000000, 0.873693370000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 24 coordinates: [ 0.750000000000000, 0.873693370000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 15 - symbol: Se # 25 coordinates: [ 0.079993390000000, 0.833139120000000, 0.155044505000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.079993390000000, 0.833139120000000, 0.655044505000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.166860880000000, 0.420006610000000, 0.280044505000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.166860880000000, 0.420006610000000, 0.780044505000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.833139120000000, 0.920006610000000, 0.344955495000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.833139120000000, 0.920006610000000, 0.844955495000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.920006610000000, 0.166860880000000, 0.155044505000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.920006610000000, 0.166860880000000, 0.655044505000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.333139120000000, 0.079993390000000, 0.030044505000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.333139120000000, 0.079993390000000, 0.530044505000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.420006610000000, 0.833139120000000, 0.219955495000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.420006610000000, 0.833139120000000, 0.719955495000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.079993390000000, 0.666860880000000, 0.469955495000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.079993390000000, 0.666860880000000, 0.969955495000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.166860880000000, 0.079993390000000, 0.344955495000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.166860880000000, 0.079993390000000, 0.844955495000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.579993390000000, 0.333139120000000, 0.405044505000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.579993390000000, 0.333139120000000, 0.905044505000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 43 coordinates: [ 0.666860880000000, 0.920006610000000, 0.030044505000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.666860880000000, 0.920006610000000, 0.530044505000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 45 coordinates: [ 0.333139120000000, 0.420006610000000, 0.094955495000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.333139120000000, 0.420006610000000, 0.594955495000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 47 coordinates: [ 0.420006610000000, 0.666860880000000, 0.405044505000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.420006610000000, 0.666860880000000, 0.905044505000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 49 coordinates: [ 0.833139120000000, 0.579993390000000, 0.280044505000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 50 coordinates: [ 0.833139120000000, 0.579993390000000, 0.780044505000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 51 coordinates: [ 0.920006610000000, 0.333139120000000, 0.469955495000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 52 coordinates: [ 0.920006610000000, 0.333139120000000, 0.969955495000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 53 coordinates: [ 0.579993390000000, 0.166860880000000, 0.219955495000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 54 coordinates: [ 0.579993390000000, 0.166860880000000, 0.719955495000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 55 coordinates: [ 0.666860880000000, 0.579993390000000, 0.094955495000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 56 coordinates: [ 0.666860880000000, 0.579993390000000, 0.594955495000000 ] mass: 78.960000 reduced_to: 39born_effective_charge:- # 1 (Ba) - [ 2.621444530000000, 0.151201030000000, -0.000000000000000 ] - [ -0.151201030000000, 2.621444530000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.063569810000000 ]- # 2 (Ba) - [ 2.621444530000000, -0.151201030000000, 0.000000000000000 ] - [ 0.151201030000000, 2.621444530000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.063569810000000 ]- # 3 (Pr) - [ 4.037639540000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.388562060000000, -0.633663160000000 ] - [ 0.000000000000000, -0.472715440000000, 3.964182240000000 ]- # 4 (Pr) - [ 4.388562060000000, 0.000000000000000, -0.633663160000000 ] - [ 0.000000000000000, 4.037639540000000, -0.000000000000000 ] - [ -0.472715440000000, -0.000000000000000, 3.964182240000000 ]- # 5 (Pr) - [ 4.037639540000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.388562060000000, 0.633663160000000 ] - [ -0.000000000000000, 0.472715440000000, 3.964182240000000 ]- # 6 (Pr) - [ 4.388562060000000, 0.000000000000000, 0.633663160000000 ] - [ -0.000000000000000, 4.037639540000000, 0.000000000000000 ] - [ 0.472715440000000, 0.000000000000000, 3.964182240000000 ]- # 7 (Se) - [ -3.137237550000000, -0.093402740000000, 0.237113130000000 ] - [ -0.189205680000000, -2.386585520000000, 0.133708980000000 ] - [ 0.318481510000000, 0.076664480000000, -2.747983570000000 ]- # 8 (Se) - [ -2.386585520000000, -0.189205680000000, -0.133708980000000 ] - [ -0.093402740000000, -3.137237550000000, -0.237113130000000 ] - [ -0.076664480000000, -0.318481510000000, -2.747983570000000 ]- # 9 (Se) - [ -2.386585520000000, 0.189205680000000, -0.133708980000000 ] - [ 0.093402740000000, -3.137237550000000, 0.237113130000000 ] - [ -0.076664480000000, 0.318481510000000, -2.747983570000000 ]- # 10 (Se) - [ -3.137237550000000, -0.093402740000000, -0.237113130000000 ] - [ -0.189205680000000, -2.386585520000000, -0.133708980000000 ] - [ -0.318481510000000, -0.076664480000000, -2.747983570000000 ]- # 11 (Se) - [ -2.386585520000000, -0.189205680000000, 0.133708980000000 ] - [ -0.093402740000000, -3.137237550000000, 0.237113130000000 ] - [ 0.076664480000000, 0.318481510000000, -2.747983570000000 ]- # 12 (Se) - [ -3.137237550000000, 0.093402740000000, 0.237113130000000 ] - [ 0.189205680000000, -2.386585520000000, -0.133708980000000 ] - [ 0.318481510000000, -0.076664480000000, -2.747983570000000 ]- # 13 (Se) - [ -3.137237550000000, 0.093402740000000, -0.237113130000000 ] - [ 0.189205680000000, -2.386585520000000, 0.133708980000000 ] - [ -0.318481510000000, 0.076664480000000, -2.747983570000000 ]- # 14 (Se) - [ -2.386585520000000, 0.189205680000000, 0.133708980000000 ] - [ 0.093402740000000, -3.137237550000000, -0.237113130000000 ] - [ 0.076664480000000, -0.318481510000000, -2.747983570000000 ]dielectric_constant: - [ 10.270271270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.270271270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.230347719999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0634390300000000, 0.0000024900000000, 0.0000803800000000 ] - [ -0.0000879200000000, -0.0000001200000000, -0.0000010300000000 ] - [ 0.0028465100000000, 0.0002162500000000, 0.0000171200000000 ] - [ 0.0001520800000000, -0.0000170000000000, -0.0000011800000000 ] - [ 0.0002774700000000, -0.0000001300000000, 0.0000015000000000 ] - [ 0.0002772500000000, -0.0000001800000000, -0.0000020300000000 ] - [ -0.0007990400000000, 0.0002163700000000, 0.0000037500000000 ] - [ -0.0002147400000000, -0.0000169700000000, -0.0000003000000000 ] - [ -0.0010372400000000, 0.0015298900000000, 0.0023131000000000 ] - [ 0.0003067700000000, 0.0000931600000000, -0.0003778100000000 ] - [ 0.0006606800000000, -0.0046843900000000, 0.0015207700000000 ] - [ -0.0000298700000000, -0.0000948000000000, 0.0000160100000000 ] - [ -0.0010082500000000, 0.0015317500000000, -0.0023223300000000 ] - [ 0.0003209500000000, 0.0000933500000000, 0.0003831700000000 ] - [ 0.0004139100000000, 0.0000298500000000, 0.0010196200000000 ] - [ 0.0003887000000000, -0.0011489200000000, -0.0054927700000000 ] - [ 0.0059866800000000, 0.0045424700000000, 0.0018616700000000 ] - [ 0.0000204300000000, 0.0000230900000000, -0.0000258200000000 ] - [ 0.0004124200000000, 0.0000153200000000, -0.0010266000000000 ] - [ 0.0003932200000000, -0.0011648800000000, 0.0054491200000000 ] - [ 0.0060414200000000, 0.0046074400000000, -0.0018886600000000 ] - [ 0.0000381400000000, 0.0000218600000000, 0.0000224700000000 ] - [ 0.0006792300000000, -0.0046301000000000, -0.0015022900000000 ] - [ -0.0000279500000000, -0.0000775600000000, -0.0000175200000000 ] - [ 0.0022638300000000, 0.0048866800000000, 0.0008995000000000 ] - [ 0.0000689400000000, -0.0000106500000000, 0.0000501400000000 ] - [ 0.0037791100000000, -0.0014178800000000, 0.0043844800000000 ] - [ 0.0001515400000000, -0.0000386300000000, 0.0003946200000000 ] - [ 0.0000254500000000, 0.0003189700000000, 0.0003695800000000 ] - [ 0.0001698100000000, -0.0000388000000000, 0.0000175800000000 ] - [ 0.0022925600000000, 0.0049199200000000, -0.0009132400000000 ] - [ 0.0000654100000000, 0.0000103900000000, -0.0000617900000000 ] - [ -0.0001788300000000, 0.0007014400000000, 0.0007323300000000 ] - [ -0.0000272900000000, 0.0000626100000000, -0.0000660400000000 ] - [ -0.0005838000000000, 0.0002819800000000, 0.0000786500000000 ] - [ -0.0000656200000000, -0.0000271700000000, 0.0000151400000000 ] - [ 0.0003382600000000, -0.0000840800000000, -0.0001442300000000 ] - [ 0.0019036300000000, 0.0009826100000000, -0.0019643000000000 ] - [ 0.0000499800000000, 0.0003235800000000, -0.0003627400000000 ] - [ 0.0001938500000000, -0.0000320500000000, -0.0000059000000000 ] - [ -0.0002687100000000, -0.0001213700000000, 0.0000937000000000 ] - [ -0.0004727700000000, -0.0002407700000000, -0.0001192100000000 ] - [ -0.0001660100000000, 0.0006761200000000, -0.0007345400000000 ] - [ -0.0000068800000000, 0.0000568800000000, 0.0000589600000000 ] - [ 0.0170805900000000, -0.0059091900000000, -0.0034555000000000 ] - [ -0.0001108600000000, -0.0000797900000000, -0.0002095800000000 ] - [ -0.0002734600000000, -0.0000985000000000, -0.0001049200000000 ] - [ -0.0004770300000000, -0.0002215600000000, 0.0001153200000000 ] - [ 0.0037095900000000, -0.0013879400000000, -0.0042770900000000 ] - [ 0.0001286800000000, -0.0000315800000000, -0.0003955900000000 ] - [ 0.0003334100000000, -0.0001051400000000, 0.0001519600000000 ] - [ 0.0019040100000000, 0.0009653300000000, 0.0019689600000000 ] - [ -0.0005847800000000, 0.0003075800000000, -0.0000751300000000 ] - [ -0.0000590900000000, -0.0000055300000000, -0.0000046200000000 ] - [ 0.0163333300000000, -0.0056575300000000, 0.0033083200000000 ] - [ -0.0000886400000000, -0.0000741800000000, 0.0002248400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0562458300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012677100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018191100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010598000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001253700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001290200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018080600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010609600000000 ] - [ 0.0024537800000000, 0.0048457300000000, 0.0037735300000000 ] - [ -0.0002454900000000, -0.0005452700000000, 0.0028995900000000 ] - [ 0.0016298900000000, -0.0017898400000000, -0.0024181400000000 ] - [ -0.0002879900000000, 0.0000096700000000, 0.0015001400000000 ] - [ -0.0024537800000000, -0.0048457300000000, 0.0037735300000000 ] - [ 0.0002454900000000, 0.0005452700000000, 0.0028995900000000 ] - [ 0.0005509600000000, -0.0002413900000000, 0.0029079200000000 ] - [ -0.0047891000000000, 0.0024376800000000, 0.0037267100000000 ] - [ 0.0017729900000000, 0.0016422400000000, -0.0023906200000000 ] - [ -0.0000235300000000, -0.0002864200000000, 0.0015003600000000 ] - [ -0.0005509600000000, 0.0002413900000000, 0.0029079200000000 ] - [ 0.0047891000000000, -0.0024376800000000, 0.0037267100000000 ] - [ -0.0017729900000000, -0.0016422400000000, -0.0023906200000000 ] - [ 0.0000235300000000, 0.0002864200000000, 0.0015003600000000 ] - [ -0.0016298900000000, 0.0017898400000000, -0.0024181400000000 ] - [ 0.0002879900000000, -0.0000096700000000, 0.0015001400000000 ] - [ 0.0008746700000000, 0.0038609100000000, 0.0030595000000000 ] - [ 0.0000916300000000, 0.0000852400000000, -0.0013279400000000 ] - [ 0.0043454800000000, -0.0022228900000000, 0.0085518300000000 ] - [ 0.0002843800000000, -0.0002676700000000, -0.0010948400000000 ] - [ 0.0003546500000000, -0.0008773100000000, -0.0001925300000000 ] - [ -0.0003615500000000, 0.0003358900000000, -0.0008738500000000 ] - [ -0.0008746700000000, -0.0038609100000000, 0.0030595000000000 ] - [ -0.0000916300000000, -0.0000852400000000, -0.0013279400000000 ] - [ -0.0001343100000000, -0.0004809200000000, 0.0012678500000000 ] - [ 0.0000627200000000, 0.0002407300000000, -0.0009313300000000 ] - [ -0.0004894100000000, 0.0001119300000000, 0.0012850000000000 ] - [ 0.0002350500000000, -0.0000842000000000, -0.0009230600000000 ] - [ -0.0002648700000000, -0.0002656500000000, -0.0010919800000000 ] - [ -0.0021208300000000, -0.0041176700000000, 0.0081841900000000 ] - [ -0.0003546500000000, 0.0008773100000000, -0.0001925300000000 ] - [ 0.0003615500000000, -0.0003358900000000, -0.0008738500000000 ] - [ 0.0003421900000000, 0.0003389600000000, -0.0008867900000000 ] - [ -0.0008626200000000, -0.0003731000000000, -0.0002007200000000 ] - [ 0.0001343100000000, 0.0004809200000000, 0.0012678500000000 ] - [ -0.0000627200000000, -0.0002407300000000, -0.0009313300000000 ] - [ -0.0039061600000000, 0.0008683400000000, 0.0031018200000000 ] - [ -0.0001076100000000, 0.0000885700000000, -0.0013115700000000 ] - [ -0.0003421900000000, -0.0003389600000000, -0.0008867900000000 ] - [ 0.0008626200000000, 0.0003731000000000, -0.0002007200000000 ] - [ -0.0043454800000000, 0.0022228900000000, 0.0085518300000000 ] - [ -0.0002843800000000, 0.0002676700000000, -0.0010948400000000 ] - [ 0.0002648700000000, 0.0002656500000000, -0.0010919800000000 ] - [ 0.0021208300000000, 0.0041176700000000, 0.0081841900000000 ] - [ 0.0004894100000000, -0.0001119300000000, 0.0012850000000000 ] - [ -0.0002350500000000, 0.0000842000000000, -0.0009230600000000 ] - [ 0.0039061600000000, -0.0008683400000000, 0.0031018200000000 ] - [ 0.0001076100000000, -0.0000885700000000, -0.0013115700000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010102400000000, 0.0011584900000000, 0.0024493800000000 ] - [ 0.0003154100000000, -0.0000221500000000, -0.0002450400000000 ] - [ 0.0060328000000000, -0.0046866500000000, -0.0017966700000000 ] - [ 0.0000279900000000, -0.0000864300000000, 0.0000163900000000 ] - [ 0.0060328000000000, 0.0046866500000000, 0.0017966700000000 ] - [ 0.0000279900000000, 0.0000864300000000, -0.0000163900000000 ] - [ 0.0003154100000000, 0.0000221500000000, 0.0002450400000000 ] - [ -0.0010102400000000, -0.0011584900000000, -0.0024493800000000 ] - [ -0.0454692800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000761500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010964400000000, 0.0024600300000000, -0.0007893800000000 ] - [ -0.0000362800000000, -0.0000744700000000, -0.0000113700000000 ] - [ -0.0022917700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000748600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010964400000000, -0.0024600300000000, 0.0007893800000000 ] - [ -0.0000362800000000, 0.0000744700000000, 0.0000113700000000 ] - [ -0.0000240100000000, 0.0002435600000000, -0.0000204600000000 ] - [ -0.0000240100000000, -0.0002435600000000, 0.0000204600000000 ] - [ 0.0073209100000000, 0.0024359400000000, -0.0064337900000000 ] - [ 0.0001045800000000, -0.0000737200000000, 0.0001933800000000 ] - [ -0.0013153800000000, -0.0007719100000000, -0.0030499300000000 ] - [ -0.0013153800000000, 0.0007719100000000, 0.0030499300000000 ] - [ 0.0073209100000000, -0.0024359400000000, 0.0064337900000000 ] - [ 0.0001045800000000, 0.0000737200000000, -0.0001933800000000 ] - [ 0.0043717800000000, -0.0012197900000000, 0.0048215100000000 ] - [ 0.0000882700000000, -0.0000946000000000, 0.0001253500000000 ] - [ 0.0040910500000000, -0.0026709900000000, -0.0012016900000000 ] - [ 0.0000222700000000, 0.0000174000000000, -0.0000871600000000 ] - [ 0.0060884400000000, -0.0020074100000000, -0.0017623300000000 ] - [ -0.0000468100000000, -0.0000089500000000, 0.0001098300000000 ] - [ 0.0005635700000000, 0.0001352300000000, -0.0004748000000000 ] - [ -0.0000416700000000, -0.0000103400000000, 0.0001507200000000 ] - [ 0.0002661800000000, -0.0000381600000000, -0.0000225300000000 ] - [ 0.0001528400000000, -0.0001546900000000, -0.0000480600000000 ] - [ 0.0012815500000000, 0.0002228100000000, 0.0017061500000000 ] - [ -0.0002364000000000, -0.0001062100000000, -0.0004037500000000 ] - [ 0.0043717800000000, 0.0012197900000000, -0.0048215100000000 ] - [ 0.0000882700000000, 0.0000946000000000, -0.0001253500000000 ] - [ 0.0040910500000000, 0.0026709900000000, 0.0012016900000000 ] - [ 0.0000222700000000, -0.0000174000000000, 0.0000871600000000 ] - [ -0.0014472600000000, 0.0003791600000000, 0.0004847800000000 ] - [ -0.0000505800000000, -0.0000178900000000, -0.0000408900000000 ] - [ -0.0005566700000000, -0.0000603600000000, -0.0000756000000000 ] - [ -0.0009098600000000, -0.0002524700000000, 0.0004512300000000 ] - [ 0.0001528400000000, 0.0001546900000000, 0.0000480600000000 ] - [ 0.0002661800000000, 0.0000381600000000, 0.0000225300000000 ] - [ 0.0012815500000000, -0.0002228100000000, -0.0017061500000000 ] - [ -0.0002364000000000, 0.0001062100000000, 0.0004037500000000 ] - [ 0.0060884400000000, 0.0020074100000000, 0.0017623300000000 ] - [ -0.0000468100000000, 0.0000089500000000, -0.0001098300000000 ] - [ 0.0005635700000000, -0.0001352300000000, 0.0004748000000000 ] - [ -0.0000416700000000, 0.0000103400000000, -0.0001507200000000 ] - [ -0.0014472600000000, -0.0003791600000000, -0.0004847800000000 ] - [ -0.0000505800000000, 0.0000178900000000, 0.0000408900000000 ] - [ -0.0009098600000000, 0.0002524700000000, -0.0004512300000000 ] - [ -0.0005566700000000, 0.0000603600000000, 0.0000756000000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010371000000000, -0.0011555600000000, -0.0024423200000000 ] - [ -0.0003101100000000, 0.0000230900000000, 0.0002416700000000 ] - [ -0.0059940900000000, 0.0046268500000000, 0.0017664600000000 ] - [ -0.0000288700000000, 0.0000861500000000, -0.0000169300000000 ] - [ -0.0059940900000000, -0.0046268500000000, -0.0017664600000000 ] - [ -0.0000288700000000, -0.0000861500000000, 0.0000169300000000 ] - [ -0.0003101100000000, -0.0000230900000000, -0.0002416700000000 ] - [ 0.0010371000000000, 0.0011555600000000, 0.0024423200000000 ] - [ 0.0457254200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000525600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010605600000000, -0.0024723400000000, 0.0008084500000000 ] - [ 0.0000334300000000, 0.0000529000000000, 0.0000098600000000 ] - [ 0.0023333200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000969900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010605600000000, 0.0024723400000000, -0.0008084500000000 ] - [ 0.0000334300000000, -0.0000529000000000, -0.0000098600000000 ] - [ 0.0000028500000000, -0.0002454700000000, 0.0000157500000000 ] - [ 0.0000028500000000, 0.0002454700000000, -0.0000157500000000 ] - [ -0.0074050500000000, -0.0024971500000000, 0.0064997500000000 ] - [ -0.0000994400000000, 0.0000535300000000, -0.0001981200000000 ] - [ 0.0013328000000000, 0.0007770800000000, 0.0030397400000000 ] - [ 0.0013328000000000, -0.0007770800000000, -0.0030397400000000 ] - [ -0.0074050500000000, 0.0024971500000000, -0.0064997500000000 ] - [ -0.0000994400000000, -0.0000535300000000, 0.0001981200000000 ] - [ -0.0042549400000000, 0.0011866600000000, -0.0047646600000000 ] - [ -0.0000828700000000, 0.0000749400000000, -0.0001277200000000 ] - [ -0.0041318800000000, 0.0026947100000000, 0.0011858700000000 ] - [ 0.0000015500000000, -0.0000232800000000, 0.0000788400000000 ] - [ -0.0065949300000000, 0.0022505400000000, 0.0018584800000000 ] - [ 0.0000228900000000, 0.0000039100000000, -0.0001040000000000 ] - [ -0.0005783500000000, -0.0001165700000000, 0.0004683400000000 ] - [ 0.0000355300000000, 0.0000320900000000, -0.0001593900000000 ] - [ -0.0002810100000000, 0.0000429300000000, 0.0000116800000000 ] - [ -0.0001722800000000, 0.0001573200000000, 0.0000408300000000 ] - [ -0.0009498100000000, -0.0001916100000000, -0.0018495100000000 ] - [ 0.0002306600000000, 0.0000815300000000, 0.0004065500000000 ] - [ -0.0042549400000000, -0.0011866600000000, 0.0047646600000000 ] - [ -0.0000828700000000, -0.0000749400000000, 0.0001277200000000 ] - [ -0.0041318800000000, -0.0026947100000000, -0.0011858700000000 ] - [ 0.0000015500000000, 0.0000232800000000, -0.0000788400000000 ] - [ 0.0014487100000000, -0.0003877900000000, -0.0004983900000000 ] - [ 0.0000570200000000, -0.0000048700000000, 0.0000343800000000 ] - [ 0.0005817100000000, 0.0000525500000000, 0.0000725800000000 ] - [ 0.0009346600000000, 0.0002433500000000, -0.0004768200000000 ] - [ -0.0001722800000000, -0.0001573200000000, -0.0000408300000000 ] - [ -0.0002810100000000, -0.0000429300000000, -0.0000116800000000 ] - [ -0.0009498100000000, 0.0001916100000000, 0.0018495100000000 ] - [ 0.0002306600000000, -0.0000815300000000, -0.0004065500000000 ] - [ -0.0065949300000000, -0.0022505400000000, -0.0018584800000000 ] - [ 0.0000228900000000, -0.0000039100000000, 0.0001040000000000 ] - [ -0.0005783500000000, 0.0001165700000000, -0.0004683400000000 ] - [ 0.0000355300000000, -0.0000320900000000, 0.0001593900000000 ] - [ 0.0014487100000000, 0.0003877900000000, 0.0004983900000000 ] - [ 0.0000570200000000, 0.0000048700000000, -0.0000343800000000 ] - [ 0.0009346600000000, -0.0002433500000000, 0.0004768200000000 ] - [ 0.0005817100000000, -0.0000525500000000, -0.0000725800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015222500000000, 0.0003956100000000, 0.0048013600000000 ] - [ 0.0000929800000000, 0.0004140100000000, -0.0005485000000000 ] - [ -0.0045460300000000, 0.0006718800000000, 0.0016313700000000 ] - [ -0.0000223800000000, -0.0000292500000000, -0.0002873300000000 ] - [ 0.0046033700000000, 0.0006660900000000, 0.0016406300000000 ] - [ 0.0000230800000000, -0.0000301000000000, -0.0002869500000000 ] - [ -0.0000932100000000, 0.0004100600000000, -0.0005470400000000 ] - [ -0.0015395700000000, 0.0003853700000000, 0.0048334600000000 ] - [ -0.0000000800000000, -0.0551022600000000, 0.0022006100000000 ] - [ -0.0000096500000000, 0.0000585800000000, -0.0004233000000000 ] - [ 0.0022025600000000, 0.0073704700000000, -0.0048732100000000 ] - [ -0.0000797000000000, 0.0000930800000000, 0.0001890100000000 ] - [ -0.0000222500000000, 0.0060992900000000, -0.0010364300000000 ] - [ 0.0000091400000000, 0.0000062200000000, -0.0001748100000000 ] - [ -0.0021721600000000, 0.0073536300000000, -0.0047652500000000 ] - [ 0.0000768500000000, 0.0001109900000000, 0.0001838900000000 ] - [ -0.0002518900000000, 0.0004744500000000, -0.0000422100000000 ] - [ 0.0002374400000000, 0.0004750500000000, -0.0000415100000000 ] - [ 0.0021829400000000, -0.0010874700000000, -0.0018202100000000 ] - [ -0.0000779100000000, -0.0000425000000000, -0.0000942000000000 ] - [ 0.0007807100000000, -0.0009733500000000, -0.0010562100000000 ] - [ -0.0007683200000000, -0.0009890500000000, -0.0010740700000000 ] - [ -0.0021915300000000, -0.0010695000000000, -0.0018137200000000 ] - [ 0.0000789100000000, -0.0000275000000000, -0.0000957100000000 ] - [ -0.0013393000000000, 0.0031171600000000, -0.0043130400000000 ] - [ -0.0000753300000000, 0.0002956300000000, 0.0003195900000000 ] - [ -0.0026860300000000, 0.0070046800000000, 0.0035997400000000 ] - [ 0.0000045100000000, 0.0000125700000000, 0.0001525300000000 ] - [ -0.0034934000000000, 0.0047966600000000, 0.0012450800000000 ] - [ 0.0000027300000000, -0.0000107300000000, 0.0001897100000000 ] - [ -0.0002054700000000, -0.0009635400000000, -0.0002646400000000 ] - [ 0.0000536700000000, -0.0001037300000000, 0.0000582400000000 ] - [ -0.0003941200000000, -0.0002457500000000, 0.0008016200000000 ] - [ -0.0005128800000000, 0.0000849500000000, -0.0011233600000000 ] - [ 0.0003447800000000, 0.0029695900000000, 0.0002120100000000 ] - [ -0.0000001400000000, 0.0001717000000000, 0.0002802500000000 ] - [ 0.0013767100000000, 0.0031646700000000, -0.0043230500000000 ] - [ 0.0000818700000000, 0.0003156000000000, 0.0003261100000000 ] - [ 0.0028022000000000, 0.0077637200000000, 0.0038411800000000 ] - [ 0.0000171600000000, 0.0000203900000000, 0.0001613800000000 ] - [ -0.0002316300000000, -0.0005779700000000, 0.0003277600000000 ] - [ 0.0000030800000000, -0.0001344900000000, 0.0000816200000000 ] - [ 0.0000731800000000, -0.0001851400000000, 0.0004501900000000 ] - [ 0.0005582200000000, 0.0005871300000000, -0.0004127200000000 ] - [ 0.0004845800000000, 0.0000738800000000, -0.0010981000000000 ] - [ 0.0003695500000000, -0.0002557600000000, 0.0008022400000000 ] - [ -0.0003111500000000, 0.0029867400000000, 0.0002319300000000 ] - [ -0.0000064800000000, 0.0001920200000000, 0.0002705000000000 ] - [ 0.0032814400000000, 0.0046776900000000, 0.0012020700000000 ] - [ -0.0000239400000000, -0.0000050000000000, 0.0001816300000000 ] - [ 0.0002009900000000, -0.0010019700000000, -0.0002612200000000 ] - [ -0.0000593900000000, -0.0001239200000000, 0.0000694400000000 ] - [ 0.0002313700000000, -0.0005547600000000, 0.0003408600000000 ] - [ 0.0000021100000000, -0.0001125600000000, 0.0000893900000000 ] - [ -0.0005361400000000, 0.0005897200000000, -0.0004020800000000 ] - [ -0.0000482500000000, -0.0001829900000000, 0.0004634400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0023021000000000, 0.0054352500000000, 0.0037272600000000 ] - [ -0.0003802300000000, -0.0010248000000000, 0.0029122600000000 ] - [ -0.0018770100000000, 0.0015133300000000, -0.0023988800000000 ] - [ 0.0000247500000000, 0.0000167700000000, 0.0015016600000000 ] - [ 0.0018736800000000, 0.0015095900000000, -0.0024080700000000 ] - [ -0.0000237900000000, 0.0000163300000000, 0.0015017400000000 ] - [ 0.0003806700000000, -0.0010207800000000, 0.0028969600000000 ] - [ -0.0023339600000000, 0.0055062800000000, 0.0037745100000000 ] - [ 0.0000826600000000, 0.0022080600000000, -0.0710106600000000 ] - [ -0.0000100900000000, -0.0004227000000000, 0.0026892500000000 ] - [ -0.0018067500000000, -0.0064505100000000, -0.0023433200000000 ] - [ -0.0000959500000000, 0.0001867000000000, 0.0017417400000000 ] - [ 0.0000112300000000, 0.0010359200000000, -0.0043845100000000 ] - [ 0.0000097000000000, 0.0001745100000000, 0.0019062600000000 ] - [ 0.0018272600000000, -0.0064834900000000, -0.0023633600000000 ] - [ 0.0000952800000000, 0.0002042400000000, 0.0017407100000000 ] - [ 0.0000083500000000, -0.0000425100000000, 0.0006584700000000 ] - [ -0.0000269800000000, -0.0000403000000000, 0.0006555300000000 ] - [ -0.0048506900000000, -0.0008089800000000, -0.0023632100000000 ] - [ 0.0001843000000000, -0.0000186500000000, 0.0017414900000000 ] - [ -0.0030209000000000, 0.0010682400000000, 0.0038473400000000 ] - [ 0.0030686000000000, 0.0010607600000000, 0.0038479900000000 ] - [ 0.0047877400000000, -0.0007879600000000, -0.0023433800000000 ] - [ -0.0001867900000000, -0.0000025600000000, 0.0017407200000000 ] - [ 0.0051538500000000, -0.0048925500000000, 0.0179896300000000 ] - [ 0.0002518500000000, -0.0003454400000000, -0.0022188300000000 ] - [ -0.0006893500000000, 0.0028555700000000, 0.0054971200000000 ] - [ -0.0001195700000000, -0.0002999000000000, -0.0014185600000000 ] - [ -0.0013267800000000, 0.0000366900000000, 0.0068997700000000 ] - [ -0.0001109400000000, 0.0001375500000000, -0.0013980500000000 ] - [ -0.0012256400000000, 0.0013372300000000, 0.0015557100000000 ] - [ -0.0000204100000000, -0.0000138900000000, -0.0011188500000000 ] - [ 0.0005582000000000, 0.0011810600000000, -0.0009274600000000 ] - [ -0.0003618500000000, -0.0004854100000000, -0.0002986900000000 ] - [ -0.0003863700000000, -0.0007730600000000, 0.0034864300000000 ] - [ 0.0001518000000000, -0.0001795800000000, -0.0015341800000000 ] - [ -0.0053146300000000, -0.0051926300000000, 0.0190267800000000 ] - [ -0.0002437700000000, -0.0003228300000000, -0.0022039200000000 ] - [ 0.0007044100000000, 0.0028532100000000, 0.0054674000000000 ] - [ 0.0001413300000000, -0.0002937200000000, -0.0014096100000000 ] - [ -0.0008470800000000, 0.0004835400000000, 0.0014586900000000 ] - [ 0.0002830800000000, 0.0000821500000000, -0.0010640500000000 ] - [ -0.0000432900000000, 0.0001335200000000, -0.0008417300000000 ] - [ -0.0001112500000000, -0.0005542200000000, -0.0002902000000000 ] - [ 0.0003371200000000, -0.0004891300000000, -0.0002943900000000 ] - [ -0.0005812900000000, 0.0011796600000000, -0.0009197500000000 ] - [ 0.0005206700000000, -0.0007798800000000, 0.0035831600000000 ] - [ -0.0001574900000000, -0.0001568900000000, -0.0015424200000000 ] - [ 0.0012800500000000, 0.0000262800000000, 0.0068931600000000 ] - [ 0.0000896000000000, 0.0001439400000000, -0.0014051000000000 ] - [ 0.0012332000000000, 0.0013309700000000, 0.0015699300000000 ] - [ 0.0000147300000000, -0.0000315900000000, -0.0011060700000000 ] - [ 0.0008493100000000, 0.0005007600000000, 0.0014620900000000 ] - [ -0.0002774400000000, 0.0001046000000000, -0.0010548600000000 ] - [ 0.0001372600000000, -0.0005478600000000, -0.0002826100000000 ] - [ 0.0000675000000000, 0.0001391100000000, -0.0008290600000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0022874700000000, 0.0057674000000000, 0.0008663800000000 ] - [ 0.0000660000000000, 0.0000760800000000, 0.0000911500000000 ] - [ -0.0005778400000000, 0.0006907600000000, -0.0004857300000000 ] - [ -0.0000637100000000, 0.0000600900000000, 0.0002391200000000 ] - [ -0.0004689000000000, -0.0003238200000000, -0.0008755100000000 ] - [ -0.0002713300000000, 0.0000340600000000, 0.0003409700000000 ] - [ 0.0019013000000000, -0.0014024400000000, 0.0021683800000000 ] - [ 0.0003321300000000, -0.0000348100000000, 0.0002654600000000 ] - [ 0.0042585700000000, -0.0013568800000000, 0.0052394100000000 ] - [ 0.0000740600000000, -0.0000779300000000, 0.0002464000000000 ] - [ 0.0047972300000000, 0.0021977700000000, 0.0000463400000000 ] - [ -0.0000090300000000, -0.0000066900000000, 0.0001413700000000 ] - [ 0.0005775500000000, -0.0002024000000000, 0.0012233700000000 ] - [ -0.0000255600000000, 0.0000566900000000, 0.0000184100000000 ] - [ -0.0001803800000000, -0.0000424800000000, -0.0001333200000000 ] - [ 0.0005904700000000, -0.0002350200000000, 0.0005497200000000 ] - [ -0.0014568000000000, -0.0002312800000000, -0.0008448300000000 ] - [ -0.0000655700000000, 0.0000010600000000, 0.0002784900000000 ] - [ -0.0002522900000000, -0.0000532000000000, 0.0011740600000000 ] - [ 0.0000729600000000, -0.0001672400000000, -0.0004832600000000 ] - [ 0.0012919900000000, -0.0003588500000000, -0.0005465000000000 ] - [ -0.0002190000000000, -0.0000033200000000, 0.0001552200000000 ] - [ 0.0070275500000000, -0.0026181600000000, -0.0027697500000000 ] - [ 0.0000171900000000, 0.0000336400000000, 0.0002962600000000 ] - [ -0.0488025600000000, -0.0008515800000000, -0.0075434000000000 ] - [ 0.0000375400000000, 0.0000718500000000, -0.0000508900000000 ] - [ -0.0005402100000000, 0.0004694200000000, 0.0005595700000000 ] - [ -0.0000434200000000, -0.0000943600000000, -0.0001916700000000 ] - [ 0.0010413200000000, -0.0003396800000000, -0.0022189500000000 ] - [ -0.0000025000000000, 0.0000638700000000, -0.0000273200000000 ] - [ 0.0024800300000000, -0.0057517900000000, -0.0004318900000000 ] - [ -0.0000538300000000, -0.0000005300000000, -0.0001246800000000 ] - [ 0.0019192800000000, 0.0021464900000000, -0.0022723500000000 ] - [ -0.0000019400000000, 0.0000339400000000, 0.0000324400000000 ] - [ 0.0184533300000000, 0.0011554100000000, 0.0055872400000000 ] - [ 0.0001108000000000, 0.0000091600000000, -0.0002251300000000 ] - [ -0.0005498700000000, -0.0004235200000000, 0.0010453600000000 ] - [ -0.0007717100000000, -0.0000509700000000, -0.0000253300000000 ] - [ -0.0002325000000000, 0.0003311900000000, 0.0011607900000000 ] - [ -0.0001649800000000, -0.0000636400000000, 0.0000312600000000 ] - [ 0.0004049800000000, 0.0002604700000000, -0.0003023500000000 ] - [ 0.0004057700000000, 0.0001345600000000, -0.0001121600000000 ] - [ 0.0018198600000000, 0.0004635600000000, 0.0015218600000000 ] - [ 0.0001943700000000, -0.0000945300000000, -0.0004330100000000 ] - [ 0.0003547200000000, -0.0004074800000000, -0.0002548800000000 ] - [ 0.0000505500000000, -0.0000182100000000, -0.0000996400000000 ] - [ -0.0000338000000000, 0.0000437300000000, -0.0001884000000000 ] - [ -0.0000336900000000, -0.0001506200000000, -0.0010502400000000 ] - [ 0.0017070100000000, 0.0021309200000000, -0.0026168400000000 ] - [ -0.0000376800000000, 0.0000340200000000, -0.0000610000000000 ] - [ -0.0001476500000000, 0.0000375400000000, -0.0004069000000000 ] - [ -0.0000660500000000, -0.0000097500000000, 0.0003476700000000 ] - [ 0.0012000200000000, -0.0013419300000000, 0.0002487500000000 ] - [ 0.0000155900000000, -0.0000086300000000, -0.0001441400000000 ] - [ 0.0015183200000000, 0.0003993900000000, 0.0013063400000000 ] - [ 0.0000648600000000, 0.0000186800000000, -0.0002616700000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022672200000000, -0.0057973700000000, -0.0008771400000000 ] - [ -0.0000664500000000, -0.0000777000000000, -0.0000889300000000 ] - [ 0.0005920500000000, -0.0006866900000000, 0.0004839100000000 ] - [ 0.0000623000000000, -0.0000590900000000, -0.0002362300000000 ] - [ 0.0004817600000000, 0.0003191000000000, 0.0008636800000000 ] - [ 0.0002724300000000, -0.0000364100000000, -0.0003369000000000 ] - [ -0.0019045300000000, 0.0014035400000000, -0.0021736100000000 ] - [ -0.0003381000000000, 0.0000357200000000, -0.0002671900000000 ] - [ -0.0043677900000000, 0.0013583200000000, -0.0052263300000000 ] - [ -0.0000961700000000, 0.0000783700000000, -0.0002490600000000 ] - [ -0.0046767000000000, -0.0020558100000000, -0.0000167300000000 ] - [ 0.0000069200000000, -0.0000176200000000, -0.0001388800000000 ] - [ -0.0005656100000000, 0.0002056300000000, -0.0012377200000000 ] - [ 0.0000505800000000, -0.0000561500000000, -0.0000170800000000 ] - [ 0.0001855500000000, 0.0000685200000000, 0.0001388300000000 ] - [ -0.0005884400000000, 0.0002589900000000, -0.0005512200000000 ] - [ 0.0014397100000000, 0.0002317400000000, 0.0008513300000000 ] - [ 0.0000428600000000, -0.0000013600000000, -0.0002822300000000 ] - [ 0.0002497800000000, 0.0000310300000000, -0.0011863100000000 ] - [ -0.0000854600000000, 0.0001464700000000, 0.0004925700000000 ] - [ -0.0009407500000000, 0.0002989100000000, 0.0003605500000000 ] - [ 0.0002445600000000, 0.0000031900000000, -0.0001546800000000 ] - [ -0.0077410200000000, 0.0027489900000000, 0.0029412000000000 ] - [ -0.0000170600000000, -0.0000085600000000, -0.0002960100000000 ] - [ 0.0489753500000000, 0.0005827600000000, 0.0074194000000000 ] - [ -0.0000317300000000, -0.0000968700000000, 0.0000403800000000 ] - [ 0.0005631400000000, -0.0004608000000000, -0.0005719200000000 ] - [ 0.0000637600000000, 0.0000888700000000, 0.0001841600000000 ] - [ -0.0010559100000000, 0.0003329000000000, 0.0022615700000000 ] - [ -0.0000181400000000, -0.0000682900000000, 0.0000338200000000 ] - [ -0.0024832300000000, 0.0058290700000000, 0.0004279900000000 ] - [ 0.0000503000000000, 0.0000242400000000, 0.0001156400000000 ] - [ -0.0019465300000000, -0.0021342200000000, 0.0022660400000000 ] - [ -0.0000222500000000, -0.0000274200000000, -0.0000407200000000 ] - [ -0.0182786300000000, -0.0011792400000000, -0.0054635000000000 ] - [ -0.0001170100000000, -0.0000315100000000, 0.0002292300000000 ] - [ 0.0005705500000000, 0.0004527600000000, -0.0010652300000000 ] - [ 0.0007808500000000, 0.0000834400000000, 0.0000606900000000 ] - [ 0.0002532400000000, -0.0003412800000000, -0.0011708900000000 ] - [ 0.0001880700000000, 0.0000684300000000, -0.0000233000000000 ] - [ -0.0004042800000000, -0.0002835900000000, 0.0002981100000000 ] - [ -0.0004030500000000, -0.0001589100000000, 0.0001022600000000 ] - [ -0.0018053600000000, -0.0004665600000000, -0.0015525300000000 ] - [ -0.0001731000000000, 0.0000887900000000, 0.0004280500000000 ] - [ -0.0003861500000000, 0.0004009000000000, 0.0002684600000000 ] - [ -0.0000753400000000, 0.0000146200000000, 0.0001057400000000 ] - [ 0.0000212000000000, -0.0000215900000000, 0.0001774600000000 ] - [ 0.0000213700000000, 0.0001709300000000, 0.0010313200000000 ] - [ -0.0017270300000000, -0.0021504100000000, 0.0026412400000000 ] - [ 0.0000176700000000, -0.0000270700000000, 0.0000536800000000 ] - [ 0.0001463000000000, -0.0000590800000000, 0.0004158100000000 ] - [ 0.0000624200000000, -0.0000125800000000, -0.0003405600000000 ] - [ -0.0012147000000000, 0.0013827500000000, -0.0002426300000000 ] - [ -0.0000100200000000, 0.0000308900000000, 0.0001490300000000 ] - [ -0.0014944500000000, -0.0004095500000000, -0.0013042600000000 ] - [ -0.0000405300000000, -0.0000141400000000, 0.0002696500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0048049800000000, 0.0163360100000000, 0.0038067900000000 ] - [ -0.0000000200000000, -0.0001013400000000, 0.0000969100000000 ] - [ -0.0002958300000000, -0.0001786000000000, -0.0001247100000000 ] - [ 0.0000158000000000, -0.0000181200000000, 0.0000743900000000 ] - [ -0.0002323700000000, 0.0000383700000000, -0.0003635800000000 ] - [ -0.0001106500000000, 0.0001815900000000, 0.0003493800000000 ] - [ -0.0009835700000000, 0.0037635800000000, -0.0042854500000000 ] - [ 0.0000942900000000, 0.0001404800000000, -0.0002751000000000 ] - [ -0.0012140400000000, 0.0031557200000000, -0.0050200500000000 ] - [ -0.0000958100000000, 0.0003045500000000, -0.0003345800000000 ] - [ 0.0035245400000000, 0.0065622200000000, 0.0013507500000000 ] - [ -0.0000152600000000, -0.0000452100000000, 0.0001004500000000 ] - [ 0.0001371100000000, -0.0009794000000000, -0.0013410100000000 ] - [ -0.0000105400000000, -0.0001133600000000, 0.0000241700000000 ] - [ 0.0000602400000000, -0.0005588400000000, 0.0000516800000000 ] - [ 0.0005469500000000, -0.0009101800000000, 0.0001286000000000 ] - [ 0.0003745900000000, -0.0005591300000000, 0.0004959000000000 ] - [ -0.0000164300000000, -0.0001235100000000, 0.0000932500000000 ] - [ -0.0003823000000000, 0.0002614600000000, 0.0005682800000000 ] - [ -0.0004995100000000, 0.0001499300000000, -0.0003475500000000 ] - [ -0.0001886900000000, 0.0029735000000000, 0.0007745800000000 ] - [ 0.0001047800000000, 0.0001811400000000, 0.0001682300000000 ] - [ -0.0027483800000000, 0.0041103500000000, 0.0006968200000000 ] - [ -0.0000047400000000, 0.0000207600000000, 0.0001305200000000 ] - [ -0.0006970900000000, -0.0538031700000000, 0.0035805700000000 ] - [ 0.0000867500000000, -0.0001214600000000, 0.0000506500000000 ] - [ -0.0005702400000000, 0.0018094500000000, -0.0004207500000000 ] - [ -0.0000573200000000, 0.0001806100000000, 0.0000115400000000 ] - [ 0.0000630900000000, -0.0002464700000000, 0.0005926700000000 ] - [ -0.0001545100000000, -0.0001792000000000, -0.0003631000000000 ] - [ -0.0058474700000000, 0.0121634500000000, -0.0000454600000000 ] - [ -0.0000142400000000, 0.0000445500000000, 0.0000126400000000 ] - [ 0.0018222400000000, 0.0017180300000000, -0.0021074000000000 ] - [ 0.0001359800000000, -0.0000252200000000, 0.0001533200000000 ] - [ -0.0011835800000000, -0.0023558300000000, 0.0003708400000000 ] - [ -0.0000228600000000, -0.0000900400000000, -0.0000610100000000 ] - [ 0.0004431200000000, 0.0006948200000000, -0.0013519900000000 ] - [ 0.0000693500000000, 0.0007189100000000, 0.0027727200000000 ] - [ -0.0000600200000000, 0.0010492500000000, 0.0019660300000000 ] - [ 0.0001540200000000, 0.0000097700000000, -0.0003769700000000 ] - [ 0.0001483000000000, 0.0002931200000000, -0.0001183400000000 ] - [ 0.0002741300000000, 0.0002934600000000, -0.0002638000000000 ] - [ -0.0005619500000000, -0.0005549000000000, -0.0000992000000000 ] - [ -0.0000571400000000, -0.0000565600000000, 0.0000034700000000 ] - [ -0.0006814500000000, 0.0015056400000000, -0.0003802600000000 ] - [ -0.0000839400000000, 0.0000506500000000, -0.0000639400000000 ] - [ -0.0001635300000000, -0.0000690300000000, -0.0001718100000000 ] - [ 0.0000309200000000, -0.0000693000000000, 0.0000217600000000 ] - [ 0.0018172900000000, 0.0019408000000000, -0.0020011000000000 ] - [ 0.0001360200000000, 0.0000130200000000, 0.0000511500000000 ] - [ -0.0000506700000000, 0.0004056000000000, 0.0002386400000000 ] - [ -0.0000036300000000, 0.0005173500000000, 0.0007713200000000 ] - [ 0.0013726900000000, -0.0009203100000000, 0.0003169100000000 ] - [ 0.0000227900000000, 0.0000488400000000, -0.0000743000000000 ] - [ 0.0006835000000000, 0.0003774400000000, 0.0002803700000000 ] - [ 0.0000842900000000, 0.0000647700000000, -0.0001138400000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0050044300000000, -0.0170759400000000, -0.0039622600000000 ] - [ 0.0000002800000000, 0.0001002800000000, -0.0000962200000000 ] - [ 0.0002935700000000, 0.0001681900000000, 0.0001213500000000 ] - [ -0.0000166700000000, 0.0000185200000000, -0.0000734000000000 ] - [ 0.0002300900000000, -0.0000354800000000, 0.0003640300000000 ] - [ 0.0001097300000000, -0.0001804900000000, -0.0003502000000000 ] - [ 0.0009642400000000, -0.0037231900000000, 0.0041741500000000 ] - [ -0.0000945100000000, -0.0001367600000000, 0.0002742000000000 ] - [ 0.0011935400000000, -0.0031270700000000, 0.0050593200000000 ] - [ 0.0000754800000000, -0.0003065100000000, 0.0003328900000000 ] - [ -0.0032516000000000, -0.0061190100000000, -0.0012560700000000 ] - [ 0.0000128100000000, 0.0000264100000000, -0.0000994300000000 ] - [ -0.0001153800000000, 0.0009872300000000, 0.0013259500000000 ] - [ 0.0000304300000000, 0.0001156700000000, -0.0000216100000000 ] - [ -0.0000626900000000, 0.0005788100000000, -0.0000583300000000 ] - [ -0.0005480100000000, 0.0009334400000000, -0.0001193900000000 ] - [ -0.0003907500000000, 0.0005730200000000, -0.0004895000000000 ] - [ -0.0000024400000000, 0.0001244900000000, -0.0000953400000000 ] - [ 0.0003822500000000, -0.0002841900000000, -0.0005698300000000 ] - [ 0.0004990300000000, -0.0001738900000000, 0.0003514000000000 ] - [ 0.0002237100000000, -0.0029817000000000, -0.0007787800000000 ] - [ -0.0000845600000000, -0.0001820400000000, -0.0001692700000000 ] - [ 0.0027362400000000, -0.0041145100000000, -0.0006955700000000 ] - [ 0.0000064900000000, -0.0000002700000000, -0.0001295400000000 ] - [ 0.0007460000000000, 0.0538383700000000, -0.0034362800000000 ] - [ -0.0000818400000000, 0.0000977100000000, -0.0000608300000000 ] - [ 0.0005887800000000, -0.0018146500000000, 0.0004304700000000 ] - [ 0.0000789100000000, -0.0001858600000000, -0.0000184600000000 ] - [ -0.0000783400000000, 0.0002403800000000, -0.0005975500000000 ] - [ 0.0001304300000000, 0.0001749100000000, 0.0003706500000000 ] - [ 0.0057333900000000, -0.0119950200000000, 0.0000605800000000 ] - [ 0.0000103600000000, -0.0000215500000000, -0.0000214900000000 ] - [ -0.0018390800000000, -0.0017147500000000, 0.0020918400000000 ] - [ -0.0001575900000000, 0.0000311700000000, -0.0001587100000000 ] - [ 0.0011507900000000, 0.0023355500000000, -0.0003823900000000 ] - [ 0.0000175300000000, 0.0000685700000000, 0.0000658700000000 ] - [ -0.0004329500000000, -0.0006718100000000, 0.0013446900000000 ] - [ -0.0000649100000000, -0.0006891800000000, -0.0027767700000000 ] - [ 0.0000813200000000, -0.0010468800000000, -0.0019498400000000 ] - [ -0.0001309500000000, -0.0000049600000000, 0.0003862300000000 ] - [ -0.0001449400000000, -0.0003164600000000, 0.0001112600000000 ] - [ -0.0002696300000000, -0.0003163300000000, 0.0002554400000000 ] - [ 0.0005969500000000, 0.0005494200000000, 0.0001039500000000 ] - [ 0.0000791600000000, 0.0000515100000000, -0.0000114500000000 ] - [ 0.0006660100000000, -0.0015061500000000, 0.0003779400000000 ] - [ 0.0000613500000000, -0.0000538500000000, 0.0000727300000000 ] - [ 0.0001577800000000, 0.0000948800000000, 0.0001634300000000 ] - [ -0.0000346600000000, 0.0000946900000000, -0.0000299400000000 ] - [ -0.0018442100000000, -0.0019244800000000, 0.0020064000000000 ] - [ -0.0001575100000000, -0.0000059700000000, -0.0000579700000000 ] - [ 0.0000454900000000, -0.0004253500000000, -0.0002304800000000 ] - [ -0.0000011000000000, -0.0005443100000000, -0.0007712700000000 ] - [ -0.0013516000000000, 0.0009242200000000, -0.0003081500000000 ] - [ -0.0000167500000000, -0.0000264300000000, 0.0000797300000000 ] - [ -0.0006639500000000, -0.0003624700000000, -0.0002694800000000 ] - [ -0.0000611100000000, -0.0000599500000000, 0.0001212500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009094800000000, 0.0033823500000000, 0.0030984600000000 ] - [ 0.0000567300000000, 0.0002185800000000, -0.0013215400000000 ] - [ 0.0000776300000000, 0.0007338300000000, 0.0012821500000000 ] - [ 0.0000095700000000, -0.0000618800000000, -0.0009285800000000 ] - [ -0.0001175800000000, -0.0003678200000000, -0.0001923100000000 ] - [ 0.0000990400000000, -0.0000119000000000, -0.0008831800000000 ] - [ 0.0019177400000000, -0.0042110200000000, 0.0081767900000000 ] - [ 0.0001487000000000, -0.0003976300000000, -0.0010945700000000 ] - [ 0.0048734500000000, -0.0044636800000000, 0.0190151800000000 ] - [ 0.0001160200000000, 0.0003245300000000, -0.0022154400000000 ] - [ 0.0012224000000000, 0.0018076300000000, 0.0069011200000000 ] - [ 0.0001840100000000, -0.0001171800000000, -0.0014042800000000 ] - [ 0.0004832000000000, 0.0002623600000000, 0.0015781100000000 ] - [ -0.0001433800000000, -0.0000648600000000, -0.0011158900000000 ] - [ -0.0004565300000000, 0.0000853200000000, -0.0008334100000000 ] - [ 0.0004052300000000, -0.0004531300000000, -0.0002931400000000 ] - [ 0.0004791800000000, 0.0003329700000000, 0.0014559500000000 ] - [ -0.0000477000000000, 0.0000855900000000, -0.0010611700000000 ] - [ 0.0008033600000000, -0.0000259000000000, -0.0009220100000000 ] - [ -0.0011091300000000, -0.0000545500000000, -0.0003035000000000 ] - [ 0.0018489800000000, -0.0002347300000000, 0.0034874800000000 ] - [ -0.0003969600000000, -0.0002769500000000, -0.0015426600000000 ] - [ -0.0037266300000000, 0.0012016900000000, 0.0054770000000000 ] - [ -0.0001552600000000, 0.0000926300000000, -0.0014176100000000 ] - [ -0.0075959200000000, 0.0035752700000000, -0.0543948600000000 ] - [ -0.0000439000000000, 0.0000442500000000, 0.0012675500000000 ] - [ 0.0001128300000000, -0.0015454700000000, -0.0005247100000000 ] - [ 0.0000040300000000, 0.0004266100000000, 0.0009202000000000 ] - [ -0.0019836100000000, 0.0011698700000000, 0.0009355600000000 ] - [ 0.0003691600000000, 0.0000235500000000, 0.0011565200000000 ] - [ 0.0004437000000000, 0.0000374800000000, -0.0029969200000000 ] - [ 0.0001182200000000, -0.0000056400000000, 0.0008213300000000 ] - [ -0.0020072200000000, -0.0026220800000000, 0.0005539100000000 ] - [ 0.0000440800000000, -0.0000541800000000, 0.0009138700000000 ] - [ 0.0055354800000000, -0.0003879200000000, -0.0003223900000000 ] - [ -0.0002300400000000, 0.0000525000000000, 0.0009446900000000 ] - [ -0.0010586200000000, -0.0013451900000000, 0.0051138300000000 ] - [ 0.0000455900000000, 0.0027647200000000, 0.0056050500000000 ] - [ 0.0006103600000000, 0.0022582600000000, 0.0009317500000000 ] - [ -0.0003542600000000, 0.0000335700000000, 0.0011571800000000 ] - [ -0.0001046200000000, -0.0002719800000000, 0.0003244700000000 ] - [ -0.0002984900000000, -0.0001261600000000, 0.0003281700000000 ] - [ 0.0004352700000000, -0.0005679400000000, -0.0005102400000000 ] - [ -0.0000045000000000, 0.0001860100000000, 0.0009194200000000 ] - [ -0.0002890400000000, 0.0013040200000000, -0.0012545400000000 ] - [ 0.0001067200000000, -0.0002684400000000, 0.0008998400000000 ] - [ 0.0010462600000000, -0.0000153300000000, 0.0007380200000000 ] - [ 0.0001810800000000, 0.0001796200000000, 0.0007380900000000 ] - [ -0.0021183800000000, -0.0022747300000000, 0.0005463800000000 ] - [ 0.0001439000000000, 0.0000389300000000, 0.0009145600000000 ] - [ -0.0004148600000000, -0.0002460900000000, 0.0003069700000000 ] - [ 0.0003401000000000, -0.0007756800000000, -0.0000540400000000 ] - [ -0.0002452200000000, 0.0003216900000000, -0.0013690600000000 ] - [ 0.0001499500000000, -0.0000660300000000, 0.0008021700000000 ] - [ -0.0003624600000000, 0.0002654800000000, -0.0012552600000000 ] - [ -0.0000571300000000, 0.0001048000000000, 0.0008995300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009032600000000, -0.0033787300000000, -0.0030651200000000 ] - [ -0.0000555300000000, -0.0002162700000000, 0.0013169000000000 ] - [ -0.0000761200000000, -0.0007328000000000, -0.0012724200000000 ] - [ -0.0000097200000000, 0.0000622300000000, 0.0009240500000000 ] - [ 0.0001164600000000, 0.0003645300000000, 0.0001989700000000 ] - [ -0.0000995600000000, 0.0000122200000000, 0.0008759900000000 ] - [ -0.0020164200000000, 0.0044522900000000, -0.0085613900000000 ] - [ -0.0001470700000000, 0.0003925500000000, 0.0010907300000000 ] - [ -0.0047122000000000, 0.0041748300000000, -0.0180011200000000 ] - [ -0.0001328500000000, -0.0003223800000000, 0.0022075400000000 ] - [ -0.0012241100000000, -0.0018076100000000, -0.0068912000000000 ] - [ -0.0001855600000000, 0.0001006600000000, 0.0014009200000000 ] - [ -0.0004639800000000, -0.0002627400000000, -0.0015490800000000 ] - [ 0.0001622900000000, 0.0000636100000000, 0.0011093600000000 ] - [ 0.0004555500000000, -0.0000657100000000, 0.0008382600000000 ] - [ -0.0004104000000000, 0.0004708300000000, 0.0002797300000000 ] - [ -0.0005000300000000, -0.0003368000000000, -0.0014668100000000 ] - [ 0.0000311900000000, -0.0000859400000000, 0.0010573700000000 ] - [ -0.0007993800000000, 0.0000125300000000, 0.0009267200000000 ] - [ 0.0011133400000000, 0.0000369300000000, 0.0002897800000000 ] - [ -0.0017117300000000, 0.0002108600000000, -0.0035838800000000 ] - [ 0.0004099600000000, 0.0002739000000000, 0.0015334400000000 ] - [ 0.0037095200000000, -0.0011903200000000, -0.0054871800000000 ] - [ 0.0001573400000000, -0.0000773600000000, 0.0014129300000000 ] - [ 0.0073748200000000, -0.0034535900000000, 0.0538737400000000 ] - [ 0.0000478300000000, -0.0000670600000000, -0.0012731300000000 ] - [ -0.0000909000000000, 0.0015282200000000, 0.0004978000000000 ] - [ 0.0000185800000000, -0.0004348100000000, -0.0009245000000000 ] - [ 0.0019328400000000, -0.0011622700000000, -0.0009155900000000 ] - [ -0.0003938600000000, -0.0000313700000000, -0.0011466600000000 ] - [ -0.0004163800000000, -0.0000688600000000, 0.0029758200000000 ] - [ -0.0001225800000000, 0.0000282600000000, -0.0008289200000000 ] - [ 0.0020002800000000, 0.0026361000000000, -0.0005582400000000 ] - [ -0.0000646200000000, 0.0000607600000000, -0.0009203100000000 ] - [ -0.0055148400000000, 0.0003655200000000, 0.0003024400000000 ] - [ 0.0002240500000000, -0.0000742100000000, -0.0009349600000000 ] - [ 0.0010526600000000, 0.0013514200000000, -0.0050616300000000 ] - [ -0.0000399500000000, -0.0027849800000000, -0.0056610700000000 ] - [ -0.0005803000000000, -0.0022220800000000, -0.0009189900000000 ] - [ 0.0003793100000000, -0.0000274000000000, -0.0011459800000000 ] - [ 0.0001102700000000, 0.0002473700000000, -0.0003366000000000 ] - [ 0.0003024000000000, 0.0001034300000000, -0.0003330200000000 ] - [ -0.0004157100000000, 0.0005629100000000, 0.0005121000000000 ] - [ 0.0000251600000000, -0.0001903500000000, -0.0009253100000000 ] - [ 0.0002607800000000, -0.0013067300000000, 0.0012722500000000 ] - [ -0.0001283000000000, 0.0002621600000000, -0.0008898000000000 ] - [ -0.0010356300000000, 0.0000361000000000, -0.0007419300000000 ] - [ -0.0001852600000000, -0.0001559300000000, -0.0007419800000000 ] - [ 0.0020815900000000, 0.0022641300000000, -0.0005655900000000 ] - [ -0.0001678100000000, -0.0000340300000000, -0.0009196700000000 ] - [ 0.0004072600000000, 0.0002228000000000, -0.0003047500000000 ] - [ -0.0003485300000000, 0.0007667000000000, 0.0000732100000000 ] - [ 0.0002463700000000, -0.0003034900000000, 0.0013683200000000 ] - [ -0.0001427500000000, 0.0000876800000000, -0.0007928600000000 ] - [ 0.0003958800000000, -0.0002575700000000, 0.0012713900000000 ] - [ 0.0000796300000000, -0.0001001500000000, -0.0008900800000000 ]