# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af457c70-620c-4508-a57e-ea3f906da195/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 RbAgO / I4/mmm (139) / materials id 8603](https://mdr.nims.go.jp/datasets/f1346760-d966-44e6-9d6b-f00482ac10fb) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"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: - [ -4.990037260000000, 4.990037260000000, 2.907594195000000 ] # a - [ 4.990037260000000, -4.990037260000000, 2.907594195000000 ] # b - [ 4.990037260000000, 4.990037260000000, -2.907594195000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.288568910000000, 0.288568910000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.711431090000000, 0.000000000000000, 0.711431090000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.288568910000000, 0.000000000000000, 0.288568910000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.711431090000000, 0.711431090000000 ] mass: 15.999400 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.811730820000000, 0.311730820000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.188269180000000, 0.500000000000000, 0.688269180000000 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.811730820000000, 0.500000000000000, 0.311730820000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.188269180000000, 0.688269180000000 ] mass: 85.467800 - symbol: Ag # 9 coordinates: [ 0.855402490000000, 0.855402490000000, 0.710804980000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.144597510000000, 0.855402490000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.855402490000000, 0.144597510000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.144597510000000, 0.144597510000000, 0.289195020000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.100199652617424, 0.171963474428384 ] # a* - [ 0.100199652617424, 0.000000000000000, 0.171963474428384 ] # b* - [ 0.100199652617424, 0.100199652617424, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.980074520000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.980074520000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.815188390000000 ] # c points: - symbol: O # 1 coordinates: [ 0.288568910000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.711431090000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.288568910000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.711431090000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.788568910000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.211431090000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.788568910000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.211431090000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Rb # 9 coordinates: [ 0.311730820000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.000000000000000, 0.688269180000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.000000000000000, 0.311730820000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.688269180000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.811730820000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 14 coordinates: [ 0.500000000000000, 0.188269180000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 15 coordinates: [ 0.500000000000000, 0.811730820000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 16 coordinates: [ 0.188269180000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 12 - symbol: Ag # 17 coordinates: [ 0.855402490000000, 0.855402490000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.855402490000000, 0.144597510000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.144597510000000, 0.855402490000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.144597510000000, 0.144597510000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 20 - symbol: Ag # 21 coordinates: [ 0.355402490000000, 0.355402490000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 22 coordinates: [ 0.355402490000000, 0.644597510000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 23 coordinates: [ 0.644597510000000, 0.355402490000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 24 coordinates: [ 0.644597510000000, 0.644597510000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 20supercell: lattice: - [ 9.980074520000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.980074520000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.630376780000001 ] # c points: - symbol: O # 1 coordinates: [ 0.288568910000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.288568910000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.711431090000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.711431090000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.288568910000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.288568910000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.711431090000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.711431090000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.788568910000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.788568910000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.211431090000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.211431090000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.788568910000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.788568910000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.211431090000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.211431090000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: Rb # 17 coordinates: [ 0.311730820000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.311730820000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 19 coordinates: [ 0.000000000000000, 0.688269180000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.000000000000000, 0.688269180000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 21 coordinates: [ 0.000000000000000, 0.311730820000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.000000000000000, 0.311730820000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 23 coordinates: [ 0.688269180000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.688269180000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 25 coordinates: [ 0.811730820000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 26 coordinates: [ 0.811730820000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 27 coordinates: [ 0.500000000000000, 0.188269180000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 28 coordinates: [ 0.500000000000000, 0.188269180000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 29 coordinates: [ 0.500000000000000, 0.811730820000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 30 coordinates: [ 0.500000000000000, 0.811730820000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 31 coordinates: [ 0.188269180000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 32 coordinates: [ 0.188269180000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 23 - symbol: Ag # 33 coordinates: [ 0.855402490000000, 0.855402490000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.855402490000000, 0.855402490000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.855402490000000, 0.144597510000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 36 coordinates: [ 0.855402490000000, 0.144597510000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 37 coordinates: [ 0.144597510000000, 0.855402490000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.144597510000000, 0.855402490000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.144597510000000, 0.144597510000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 40 coordinates: [ 0.144597510000000, 0.144597510000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 41 coordinates: [ 0.355402490000000, 0.355402490000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 42 coordinates: [ 0.355402490000000, 0.355402490000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 43 coordinates: [ 0.355402490000000, 0.644597510000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 44 coordinates: [ 0.355402490000000, 0.644597510000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 45 coordinates: [ 0.644597510000000, 0.355402490000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 46 coordinates: [ 0.644597510000000, 0.355402490000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 47 coordinates: [ 0.644597510000000, 0.644597510000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 39 - symbol: Ag # 48 coordinates: [ 0.644597510000000, 0.644597510000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 39born_effective_charge:- # 1 (O) - [ -1.907931870000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.938027450000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.017226940000000 ]- # 2 (O) - [ -1.938027450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.907931870000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.017226940000000 ]- # 3 (O) - [ -1.938027450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.907931870000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.017226940000000 ]- # 4 (O) - [ -1.907931870000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.938027450000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.017226940000000 ]- # 5 (Rb) - [ 1.012620700000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.456215560000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.388333570000000 ]- # 6 (Rb) - [ 1.456215560000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.012620700000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.388333570000000 ]- # 7 (Rb) - [ 1.456215560000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.012620700000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.388333570000000 ]- # 8 (Rb) - [ 1.012620700000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.456215560000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.388333570000000 ]- # 9 (Ag) - [ 0.688561530000000, -0.989738140000000, -0.000000000000000 ] - [ -0.989738140000000, 0.688561530000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.371106640000000 ]- # 10 (Ag) - [ 0.688561530000000, 0.989738140000000, 0.000000000000000 ] - [ 0.989738140000000, 0.688561530000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.371106640000000 ]- # 11 (Ag) - [ 0.688561530000000, 0.989738140000000, 0.000000000000000 ] - [ 0.989738140000000, 0.688561530000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.371106640000000 ]- # 12 (Ag) - [ 0.688561530000000, -0.989738140000000, -0.000000000000000 ] - [ -0.989738140000000, 0.688561530000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.371106640000000 ]dielectric_constant: - [ 4.202829940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.202829940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.262520200000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1240679300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005956100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019399600000000, 0.0012756800000000, 0.0000000000000000 ] - [ -0.0000646800000000, -0.0013258200000000, 0.0000000000000000 ] - [ -0.0019399600000000, -0.0012756800000000, 0.0000000000000000 ] - [ -0.0000646800000000, 0.0013258200000000, 0.0000000000000000 ] - [ 0.0039193000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007712200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018929200000000, 0.0000000000000000, -0.0004033400000000 ] - [ 0.0018929200000000, 0.0000000000000000, 0.0004033400000000 ] - [ 0.0001740900000000, 0.0004687200000000, 0.0012633500000000 ] - [ 0.0001740900000000, 0.0004687200000000, -0.0012633500000000 ] - [ 0.0001740900000000, -0.0004687200000000, 0.0012633500000000 ] - [ 0.0001740900000000, -0.0004687200000000, -0.0012633500000000 ] - [ -0.0017601300000000, 0.0000000000000000, -0.0004883300000000 ] - [ -0.0017601300000000, 0.0000000000000000, 0.0004883300000000 ] - [ 0.0004955300000000, 0.0000000000000000, -0.0011071400000000 ] - [ 0.0004955300000000, 0.0000000000000000, 0.0011071400000000 ] - [ -0.0002261100000000, 0.0003014700000000, 0.0010166600000000 ] - [ -0.0002261100000000, 0.0003014700000000, -0.0010166600000000 ] - [ -0.0002261100000000, -0.0003014700000000, 0.0010166600000000 ] - [ -0.0002261100000000, -0.0003014700000000, -0.0010166600000000 ] - [ -0.0005511400000000, 0.0000000000000000, -0.0003889300000000 ] - [ -0.0005511400000000, 0.0000000000000000, 0.0003889300000000 ] - [ -0.0017612900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006838100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0038849000000000, 0.0036177500000000, 0.0000000000000000 ] - [ -0.0000768700000000, 0.0003480600000000, 0.0000000000000000 ] - [ 0.0038849000000000, -0.0036177500000000, 0.0000000000000000 ] - [ -0.0000768700000000, -0.0003480600000000, 0.0000000000000000 ] - [ 0.0014197200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006063500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000315500000000, 0.0020009200000000, 0.0000000000000000 ] - [ 0.0002504700000000, 0.0004539600000000, 0.0000000000000000 ] - [ -0.0000315500000000, -0.0020009200000000, 0.0000000000000000 ] - [ 0.0002504700000000, -0.0004539600000000, 0.0000000000000000 ] - [ 0.0581245800000000, 0.0501773000000000, 0.0000000000000000 ] - [ -0.0000421800000000, 0.0006652600000000, 0.0000000000000000 ] - [ 0.0581245800000000, -0.0501773000000000, 0.0000000000000000 ] - [ -0.0000421800000000, -0.0006652600000000, 0.0000000000000000 ] - [ 0.0009017700000000, -0.0002609700000000, -0.0000221300000000 ] - [ 0.0009017700000000, -0.0002609700000000, 0.0000221300000000 ] - [ 0.0009017700000000, 0.0002609700000000, -0.0000221300000000 ] - [ 0.0009017700000000, 0.0002609700000000, 0.0000221300000000 ] - [ -0.0007548600000000, -0.0000893200000000, 0.0001870400000000 ] - [ -0.0007548600000000, -0.0000893200000000, -0.0001870400000000 ] - [ -0.0007548600000000, 0.0000893200000000, 0.0001870400000000 ] - [ -0.0007548600000000, 0.0000893200000000, -0.0001870400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1291002000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014258600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019644100000000, -0.0034690700000000, 0.0000000000000000 ] - [ 0.0000648100000000, -0.0006979100000000, 0.0000000000000000 ] - [ 0.0019644100000000, 0.0034690700000000, 0.0000000000000000 ] - [ 0.0000648100000000, 0.0006979100000000, 0.0000000000000000 ] - [ -0.0059167700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012708100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001411800000000, 0.0000000000000000, 0.0004043500000000 ] - [ 0.0001411800000000, 0.0000000000000000, -0.0004043500000000 ] - [ -0.0001807300000000, -0.0025070800000000, -0.0012530500000000 ] - [ -0.0001807300000000, -0.0025070800000000, 0.0012530500000000 ] - [ -0.0001807300000000, 0.0025070800000000, -0.0012530500000000 ] - [ -0.0001807300000000, 0.0025070800000000, 0.0012530500000000 ] - [ -0.0002693600000000, 0.0000000000000000, 0.0004883400000000 ] - [ -0.0002693600000000, 0.0000000000000000, -0.0004883400000000 ] - [ -0.0014581600000000, 0.0000000000000000, 0.0010968700000000 ] - [ -0.0014581600000000, 0.0000000000000000, -0.0010968700000000 ] - [ 0.0002230200000000, 0.0006639400000000, -0.0010154100000000 ] - [ 0.0002230200000000, 0.0006639400000000, 0.0010154100000000 ] - [ 0.0002230200000000, -0.0006639400000000, -0.0010154100000000 ] - [ 0.0002230200000000, -0.0006639400000000, 0.0010154100000000 ] - [ 0.0015142900000000, 0.0000000000000000, 0.0003835100000000 ] - [ 0.0015142900000000, 0.0000000000000000, -0.0003835100000000 ] - [ 0.0007872400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002867800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0036829600000000, -0.0024356400000000, 0.0000000000000000 ] - [ 0.0000812900000000, 0.0006255600000000, 0.0000000000000000 ] - [ -0.0036829600000000, 0.0024356400000000, 0.0000000000000000 ] - [ 0.0000812900000000, -0.0006255600000000, 0.0000000000000000 ] - [ -0.0004499600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003630700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007312000000000, -0.0012946000000000, 0.0000000000000000 ] - [ 0.0004365700000000, 0.0002292600000000, 0.0000000000000000 ] - [ 0.0007312000000000, 0.0012946000000000, 0.0000000000000000 ] - [ 0.0004365700000000, -0.0002292600000000, 0.0000000000000000 ] - [ -0.0605451300000000, -0.0515138400000000, 0.0000000000000000 ] - [ -0.0006438100000000, 0.0000207300000000, 0.0000000000000000 ] - [ -0.0605451300000000, 0.0515138400000000, 0.0000000000000000 ] - [ -0.0006438100000000, -0.0000207300000000, 0.0000000000000000 ] - [ -0.0002185600000000, 0.0009394000000000, 0.0000188000000000 ] - [ -0.0002185600000000, 0.0009394000000000, -0.0000188000000000 ] - [ -0.0002185600000000, -0.0009394000000000, 0.0000188000000000 ] - [ -0.0002185600000000, -0.0009394000000000, -0.0000188000000000 ] - [ 0.0000711000000000, 0.0007716400000000, -0.0001861900000000 ] - [ 0.0000711000000000, 0.0007716400000000, 0.0001861900000000 ] - [ 0.0000711000000000, -0.0007716400000000, -0.0001861900000000 ] - [ 0.0000711000000000, -0.0007716400000000, 0.0001861900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0030386700000000, -0.1181940800000000, 0.0000000000000000 ] - [ 0.0010088700000000, -0.0002256000000000, 0.0000000000000000 ] - [ 0.0046689900000000, -0.0029920500000000, 0.0000000000000000 ] - [ -0.0000008500000000, -0.0010752900000000, 0.0000000000000000 ] - [ -0.0048146000000000, -0.0009050800000000, 0.0000000000000000 ] - [ 0.0000017800000000, 0.0009421200000000, 0.0000000000000000 ] - [ -0.0010219600000000, -0.0043877800000000, 0.0000000000000000 ] - [ -0.0010178400000000, -0.0003993800000000, 0.0000000000000000 ] - [ 0.0010137600000000, 0.0011287600000000, 0.0000017200000000 ] - [ 0.0010137600000000, 0.0011287600000000, -0.0000017200000000 ] - [ 0.0003961000000000, -0.0008449600000000, 0.0010066300000000 ] - [ 0.0003961000000000, -0.0008449600000000, -0.0010066300000000 ] - [ -0.0004013500000000, 0.0012022800000000, -0.0010051600000000 ] - [ -0.0004013500000000, 0.0012022800000000, 0.0010051600000000 ] - [ -0.0010109100000000, 0.0014811500000000, 0.0000008700000000 ] - [ -0.0010109100000000, 0.0014811500000000, -0.0000008700000000 ] - [ -0.0004826400000000, 0.0015111400000000, 0.0000003800000000 ] - [ -0.0004826400000000, 0.0015111400000000, -0.0000003800000000 ] - [ -0.0003227300000000, -0.0000644000000000, 0.0009370700000000 ] - [ -0.0003227300000000, -0.0000644000000000, -0.0009370700000000 ] - [ 0.0003212600000000, -0.0010321500000000, -0.0009413200000000 ] - [ 0.0003212600000000, -0.0010321500000000, 0.0009413200000000 ] - [ 0.0004884800000000, 0.0006640200000000, -0.0000012800000000 ] - [ 0.0004884800000000, 0.0006640200000000, 0.0000012800000000 ] - [ -0.0004834200000000, -0.0014966000000000, 0.0000000000000000 ] - [ -0.0004833500000000, -0.0002824000000000, 0.0000000000000000 ] - [ 0.0036557100000000, 0.0057885500000000, 0.0000000000000000 ] - [ -0.0000012800000000, 0.0006727300000000, 0.0000000000000000 ] - [ -0.0034418800000000, 0.0046678900000000, 0.0000000000000000 ] - [ 0.0000085900000000, -0.0003017600000000, 0.0000000000000000 ] - [ 0.0004824500000000, -0.0025497600000000, 0.0000000000000000 ] - [ 0.0004838200000000, -0.0003196700000000, 0.0000000000000000 ] - [ -0.0010497500000000, 0.0027574200000000, 0.0000000000000000 ] - [ 0.0001874200000000, 0.0004685300000000, 0.0000000000000000 ] - [ 0.0017095700000000, 0.0020937400000000, 0.0000000000000000 ] - [ 0.0005009600000000, -0.0002147800000000, 0.0000000000000000 ] - [ 0.0417945000000000, 0.0547625800000000, 0.0000000000000000 ] - [ -0.0002022700000000, 0.0004682700000000, 0.0000000000000000 ] - [ -0.0445469400000000, 0.0556665600000000, 0.0000000000000000 ] - [ -0.0004856200000000, -0.0002150000000000, 0.0000000000000000 ] - [ 0.0010839300000000, 0.0001022600000000, 0.0004669300000000 ] - [ 0.0010839300000000, 0.0001022600000000, -0.0004669300000000 ] - [ -0.0004015700000000, -0.0005827400000000, -0.0004702300000000 ] - [ -0.0004015700000000, -0.0005827400000000, 0.0004702300000000 ] - [ -0.0008569600000000, -0.0001203800000000, 0.0001835300000000 ] - [ -0.0008569600000000, -0.0001203800000000, -0.0001835300000000 ] - [ 0.0001768400000000, -0.0008095800000000, -0.0001835600000000 ] - [ 0.0001768400000000, -0.0008095800000000, 0.0001835600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006610600000000, 0.0000000000000000, -0.0274798500000000 ] - [ 0.0009991100000000, 0.0000000000000000, 0.0037360200000000 ] - [ -0.0000206900000000, -0.0010472500000000, -0.0048776200000000 ] - [ -0.0000035100000000, -0.0010169700000000, 0.0000601900000000 ] - [ -0.0000206900000000, 0.0010472500000000, -0.0048776200000000 ] - [ -0.0000035100000000, 0.0010169700000000, 0.0000601900000000 ] - [ -0.0010112300000000, 0.0000000000000000, -0.0002496400000000 ] - [ -0.0010296100000000, 0.0000000000000000, 0.0002586100000000 ] - [ 0.0014306600000000, 0.0000000000000000, -0.0000378500000000 ] - [ 0.0006096000000000, 0.0000000000000000, -0.0000351000000000 ] - [ 0.0010109000000000, 0.0002454100000000, 0.0002104500000000 ] - [ -0.0010011000000000, -0.0022711700000000, 0.0002171000000000 ] - [ 0.0010109000000000, -0.0002454100000000, 0.0002104500000000 ] - [ -0.0010011000000000, 0.0022711700000000, 0.0002171000000000 ] - [ -0.0014982600000000, 0.0000000000000000, -0.0000244500000000 ] - [ -0.0005390800000000, 0.0000000000000000, -0.0000200800000000 ] - [ 0.0000621700000000, 0.0000000000000000, 0.0054872600000000 ] - [ -0.0009967600000000, 0.0000000000000000, 0.0050965700000000 ] - [ 0.0001713500000000, 0.0005977100000000, -0.0000161300000000 ] - [ -0.0001695800000000, 0.0003742900000000, -0.0000257100000000 ] - [ 0.0001713500000000, -0.0005977100000000, -0.0000161300000000 ] - [ -0.0001695800000000, -0.0003742900000000, -0.0000257100000000 ] - [ -0.0001290500000000, 0.0000000000000000, -0.0001280800000000 ] - [ 0.0010937100000000, 0.0000000000000000, -0.0001341000000000 ] - [ -0.0004886900000000, 0.0000000000000000, 0.0001691100000000 ] - [ -0.0004847700000000, 0.0000000000000000, -0.0002673400000000 ] - [ 0.0000003800000000, 0.0004847500000000, 0.0017614600000000 ] - [ -0.0000031900000000, 0.0004822200000000, -0.0008373500000000 ] - [ 0.0000003800000000, -0.0004847500000000, 0.0017614600000000 ] - [ -0.0000031900000000, -0.0004822200000000, -0.0008373500000000 ] - [ 0.0004873000000000, 0.0000000000000000, 0.0002815000000000 ] - [ 0.0004852800000000, 0.0000000000000000, -0.0003379500000000 ] - [ 0.0003446500000000, 0.0003462200000000, -0.0002592500000000 ] - [ 0.0003459800000000, 0.0003412000000000, 0.0000731100000000 ] - [ 0.0003446500000000, -0.0003462200000000, -0.0002592500000000 ] - [ 0.0003459800000000, -0.0003412000000000, 0.0000731100000000 ] - [ -0.0001684300000000, 0.0005223600000000, 0.0099422900000000 ] - [ -0.0003354700000000, 0.0003519700000000, 0.0002918000000000 ] - [ -0.0001684300000000, -0.0005223600000000, 0.0099422900000000 ] - [ -0.0003354700000000, -0.0003519700000000, 0.0002918000000000 ] - [ 0.0006708300000000, 0.0002529900000000, 0.0001258700000000 ] - [ 0.0000219600000000, 0.0004300900000000, 0.0001286200000000 ] - [ 0.0006708300000000, -0.0002529900000000, 0.0001258700000000 ] - [ 0.0000219600000000, -0.0004300900000000, 0.0001286200000000 ] - [ -0.0005923600000000, 0.0000522000000000, 0.0000227200000000 ] - [ -0.0000974400000000, 0.0006319600000000, 0.0000251200000000 ] - [ -0.0005923600000000, -0.0000522000000000, 0.0000227200000000 ] - [ -0.0000974400000000, -0.0006319600000000, 0.0000251200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019871600000000, 0.0000000000000000, 0.0005401400000000 ] - [ 0.0019871600000000, 0.0000000000000000, -0.0005401400000000 ] - [ -0.0005514400000000, -0.0011955600000000, -0.0001111000000000 ] - [ -0.0005514400000000, -0.0011955600000000, 0.0001111000000000 ] - [ -0.0005514400000000, 0.0011955600000000, -0.0001111000000000 ] - [ -0.0005514400000000, 0.0011955600000000, 0.0001111000000000 ] - [ -0.0020485900000000, 0.0000000000000000, 0.0006146700000000 ] - [ -0.0020485900000000, 0.0000000000000000, -0.0006146700000000 ] - [ -0.0002587500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008085000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0053075400000000, 0.0021126900000000, 0.0000000000000000 ] - [ 0.0001854800000000, -0.0011494000000000, 0.0000000000000000 ] - [ 0.0053075400000000, -0.0021126900000000, 0.0000000000000000 ] - [ 0.0001854800000000, 0.0011494000000000, 0.0000000000000000 ] - [ -0.0000727500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008967600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0201585400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008178100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008384900000000, 0.0016224400000000, 0.0000000000000000 ] - [ 0.0001485800000000, 0.0006072800000000, 0.0000000000000000 ] - [ 0.0008384900000000, -0.0016224400000000, 0.0000000000000000 ] - [ 0.0001485800000000, -0.0006072800000000, 0.0000000000000000 ] - [ 0.0055205100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006173600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002295400000000, 0.0000000000000000, -0.0001690900000000 ] - [ -0.0002295400000000, 0.0000000000000000, 0.0001690900000000 ] - [ 0.0002040700000000, 0.0013225400000000, -0.0017747300000000 ] - [ 0.0002040700000000, 0.0013225400000000, 0.0017747300000000 ] - [ 0.0002040700000000, -0.0013225400000000, -0.0017747300000000 ] - [ 0.0002040700000000, -0.0013225400000000, 0.0017747300000000 ] - [ 0.0002647100000000, 0.0000000000000000, -0.0001706800000000 ] - [ 0.0002647100000000, 0.0000000000000000, 0.0001706800000000 ] - [ 0.0006683200000000, -0.0001061000000000, -0.0000142600000000 ] - [ 0.0006683200000000, -0.0001061000000000, 0.0000142600000000 ] - [ 0.0006683200000000, 0.0001061000000000, -0.0000142600000000 ] - [ 0.0006683200000000, 0.0001061000000000, 0.0000142600000000 ] - [ 0.0004726000000000, 0.0012128100000000, 0.0011460900000000 ] - [ 0.0004726000000000, 0.0012128100000000, -0.0011460900000000 ] - [ 0.0004726000000000, -0.0012128100000000, 0.0011460900000000 ] - [ 0.0004726000000000, -0.0012128100000000, -0.0011460900000000 ] - [ -0.0007476600000000, 0.0021011500000000, 0.0000000000000000 ] - [ 0.0002472300000000, 0.0004783900000000, 0.0000000000000000 ] - [ -0.0007476600000000, -0.0021011500000000, 0.0000000000000000 ] - [ 0.0002472300000000, -0.0004783900000000, 0.0000000000000000 ] - [ 0.0003744100000000, 0.0008532300000000, 0.0000000000000000 ] - [ -0.0002857800000000, 0.0003960500000000, 0.0000000000000000 ] - [ 0.0003744100000000, -0.0008532300000000, 0.0000000000000000 ] - [ -0.0002857800000000, -0.0003960500000000, 0.0000000000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000321500000000, 0.0000000000000000, -0.0005182000000000 ] - [ 0.0000321500000000, 0.0000000000000000, 0.0005182000000000 ] - [ 0.0005463000000000, -0.0008366900000000, 0.0001124200000000 ] - [ 0.0005463000000000, -0.0008366900000000, -0.0001124200000000 ] - [ 0.0005463000000000, 0.0008366900000000, 0.0001124200000000 ] - [ 0.0005463000000000, 0.0008366900000000, -0.0001124200000000 ] - [ 0.0000156600000000, 0.0000000000000000, -0.0006080500000000 ] - [ 0.0000156600000000, 0.0000000000000000, 0.0006080500000000 ] - [ 0.0022937800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012022300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0051464100000000, -0.0039366200000000, 0.0000000000000000 ] - [ -0.0001850300000000, -0.0008809500000000, 0.0000000000000000 ] - [ -0.0051464100000000, 0.0039366200000000, 0.0000000000000000 ] - [ -0.0001850300000000, 0.0008809500000000, 0.0000000000000000 ] - [ -0.0019402000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011365900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0188423800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001503000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008431400000000, -0.0006633700000000, 0.0000000000000000 ] - [ -0.0001449000000000, 0.0003618400000000, 0.0000000000000000 ] - [ -0.0008431400000000, 0.0006633700000000, 0.0000000000000000 ] - [ -0.0001449000000000, -0.0003618400000000, 0.0000000000000000 ] - [ -0.0044889300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003515800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007388600000000, 0.0000000000000000, 0.0001724300000000 ] - [ -0.0007388600000000, 0.0000000000000000, -0.0001724300000000 ] - [ -0.0002090700000000, -0.0003506100000000, 0.0017716000000000 ] - [ -0.0002090700000000, -0.0003506100000000, -0.0017716000000000 ] - [ -0.0002090700000000, 0.0003506100000000, 0.0017716000000000 ] - [ -0.0002090700000000, 0.0003506100000000, -0.0017716000000000 ] - [ 0.0007054200000000, 0.0000000000000000, 0.0001679100000000 ] - [ 0.0007054200000000, 0.0000000000000000, -0.0001679100000000 ] - [ 0.0000200900000000, 0.0007937400000000, 0.0000165600000000 ] - [ 0.0000200900000000, 0.0007937400000000, -0.0000165600000000 ] - [ 0.0000200900000000, -0.0007937400000000, 0.0000165600000000 ] - [ 0.0000200900000000, -0.0007937400000000, -0.0000165600000000 ] - [ -0.0011532600000000, -0.0005252600000000, -0.0011594300000000 ] - [ -0.0011532600000000, -0.0005252600000000, 0.0011594300000000 ] - [ -0.0011532600000000, 0.0005252600000000, -0.0011594300000000 ] - [ -0.0011532600000000, 0.0005252600000000, 0.0011594300000000 ] - [ 0.0014323100000000, -0.0014216800000000, 0.0000000000000000 ] - [ 0.0004386800000000, 0.0002101300000000, 0.0000000000000000 ] - [ 0.0014323100000000, 0.0014216800000000, 0.0000000000000000 ] - [ 0.0004386800000000, -0.0002101300000000, 0.0000000000000000 ] - [ -0.0010626700000000, -0.0001623200000000, 0.0000000000000000 ] - [ -0.0003983000000000, 0.0002928500000000, 0.0000000000000000 ] - [ -0.0010626700000000, 0.0001623200000000, 0.0000000000000000 ] - [ -0.0003983000000000, -0.0002928500000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010102400000000, 0.0015105800000000, 0.0000087700000000 ] - [ 0.0010102400000000, 0.0015105800000000, -0.0000087700000000 ] - [ -0.0003229800000000, -0.0012519700000000, -0.0001690900000000 ] - [ -0.0003229800000000, -0.0012519700000000, 0.0001690900000000 ] - [ 0.0003211000000000, 0.0008004200000000, 0.0001718700000000 ] - [ 0.0003211000000000, 0.0008004200000000, -0.0001718700000000 ] - [ -0.0010198900000000, 0.0006631300000000, -0.0000001100000000 ] - [ -0.0010198900000000, 0.0006631300000000, 0.0000001100000000 ] - [ 0.0010204200000000, -0.0014954300000000, 0.0000000000000000 ] - [ 0.0010111000000000, -0.0002842300000000, 0.0000000000000000 ] - [ 0.0036622800000000, 0.0028660400000000, 0.0000000000000000 ] - [ -0.0000046000000000, -0.0010985500000000, 0.0000000000000000 ] - [ -0.0034358800000000, 0.0047048900000000, 0.0000000000000000 ] - [ 0.0000056300000000, 0.0009410600000000, 0.0000000000000000 ] - [ -0.0010064800000000, -0.0025490100000000, 0.0000000000000000 ] - [ -0.0010220200000000, -0.0003210400000000, 0.0000000000000000 ] - [ -0.0007209100000000, -0.0234999700000000, 0.0000000000000000 ] - [ -0.0004847700000000, -0.0003039900000000, 0.0000000000000000 ] - [ 0.0009292900000000, 0.0013259300000000, 0.0000000000000000 ] - [ 0.0000656500000000, 0.0006328000000000, 0.0000000000000000 ] - [ -0.0009409400000000, 0.0003548900000000, 0.0000000000000000 ] - [ -0.0000631100000000, -0.0003385900000000, 0.0000000000000000 ] - [ 0.0004802000000000, -0.0013651600000000, 0.0000000000000000 ] - [ 0.0004850600000000, -0.0002010700000000, 0.0000000000000000 ] - [ -0.0004843700000000, 0.0002718000000000, 0.0000000000000000 ] - [ -0.0004843700000000, 0.0002718000000000, 0.0000000000000000 ] - [ 0.0009509300000000, 0.0006885300000000, -0.0017487600000000 ] - [ 0.0009509300000000, 0.0006885300000000, 0.0017487600000000 ] - [ -0.0009465400000000, -0.0002750900000000, 0.0017397200000000 ] - [ -0.0009465400000000, -0.0002750900000000, -0.0017397200000000 ] - [ 0.0004836500000000, 0.0004443000000000, -0.0000038800000000 ] - [ 0.0004836500000000, 0.0004443000000000, 0.0000038800000000 ] - [ 0.0006085400000000, 0.0001467600000000, -0.0000252600000000 ] - [ 0.0006085400000000, 0.0001467600000000, 0.0000252600000000 ] - [ 0.0000714300000000, -0.0005399300000000, 0.0000250700000000 ] - [ 0.0000714300000000, -0.0005399300000000, -0.0000250700000000 ] - [ 0.0001751600000000, 0.0006874300000000, 0.0009433800000000 ] - [ 0.0001751600000000, 0.0006874300000000, -0.0009433800000000 ] - [ -0.0008508900000000, -0.0000084900000000, -0.0009530400000000 ] - [ -0.0008508900000000, -0.0000084900000000, 0.0009530400000000 ] - [ -0.0012299000000000, 0.0064989500000000, 0.0000000000000000 ] - [ 0.0001963000000000, 0.0004669900000000, 0.0000000000000000 ] - [ 0.0019208700000000, 0.0056620900000000, 0.0000000000000000 ] - [ 0.0004895900000000, -0.0002175000000000, 0.0000000000000000 ] - [ 0.0011990000000000, 0.0011919300000000, 0.0000000000000000 ] - [ -0.0001994100000000, 0.0004671200000000, 0.0000000000000000 ] - [ -0.0018681600000000, 0.0005070200000000, 0.0000000000000000 ] - [ -0.0004819700000000, -0.0002201000000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001198700000000, 0.0000000000000000, 0.0050782300000000 ] - [ 0.0020897800000000, 0.0000000000000000, 0.0055053100000000 ] - [ -0.0009375000000000, -0.0020335500000000, -0.0000213600000000 ] - [ 0.0009389100000000, 0.0000112800000000, -0.0000216000000000 ] - [ -0.0009375000000000, 0.0020335500000000, -0.0000213600000000 ] - [ 0.0009389100000000, -0.0000112800000000, -0.0000216000000000 ] - [ -0.0006199900000000, 0.0000000000000000, -0.0001333000000000 ] - [ -0.0014051900000000, 0.0000000000000000, -0.0001308000000000 ] - [ 0.0010133200000000, 0.0000000000000000, 0.0001690700000000 ] - [ 0.0010051000000000, 0.0000000000000000, -0.0002687900000000 ] - [ 0.0000008800000000, -0.0010055700000000, 0.0017612500000000 ] - [ -0.0000000700000000, -0.0010107800000000, -0.0008385700000000 ] - [ 0.0000008800000000, 0.0010055700000000, 0.0017612500000000 ] - [ -0.0000000700000000, 0.0010107800000000, -0.0008385700000000 ] - [ -0.0010057700000000, 0.0000000000000000, 0.0002802300000000 ] - [ -0.0010102600000000, 0.0000000000000000, -0.0003382100000000 ] - [ -0.0003943500000000, 0.0000000000000000, -0.0286962900000000 ] - [ -0.0004829700000000, 0.0000000000000000, 0.0014172300000000 ] - [ 0.0000000700000000, 0.0004848300000000, -0.0009821200000000 ] - [ 0.0000011800000000, 0.0004842500000000, 0.0009346400000000 ] - [ 0.0000000700000000, -0.0004848300000000, -0.0009821200000000 ] - [ 0.0000011800000000, -0.0004842500000000, 0.0009346400000000 ] - [ 0.0004716000000000, 0.0000000000000000, -0.0017413200000000 ] - [ 0.0004840100000000, 0.0000000000000000, 0.0007623600000000 ] - [ -0.0003137800000000, 0.0000000000000000, -0.0000008400000000 ] - [ -0.0006537300000000, 0.0000000000000000, -0.0000082800000000 ] - [ -0.0017348500000000, -0.0012824100000000, 0.0020859600000000 ] - [ 0.0017541500000000, 0.0022663500000000, 0.0020941400000000 ] - [ -0.0017348500000000, 0.0012824100000000, 0.0020859600000000 ] - [ 0.0017541500000000, -0.0022663500000000, 0.0020941400000000 ] - [ 0.0003143000000000, 0.0000000000000000, -0.0000176900000000 ] - [ 0.0006540500000000, 0.0000000000000000, -0.0000194300000000 ] - [ 0.0004712700000000, 0.0001417100000000, -0.0000437700000000 ] - [ 0.0002153700000000, 0.0005463200000000, -0.0000431000000000 ] - [ 0.0004712700000000, -0.0001417100000000, -0.0000437700000000 ] - [ 0.0002153700000000, -0.0005463200000000, -0.0000431000000000 ] - [ 0.0023820200000000, 0.0029625600000000, 0.0020070400000000 ] - [ -0.0031056800000000, -0.0023068700000000, 0.0020617500000000 ] - [ 0.0023820200000000, -0.0029625600000000, 0.0020070400000000 ] - [ -0.0031056800000000, 0.0023068700000000, 0.0020617500000000 ] - [ 0.0003466300000000, 0.0003322200000000, 0.0001236400000000 ] - [ 0.0003425800000000, 0.0003421800000000, -0.0001951200000000 ] - [ 0.0003466300000000, -0.0003322200000000, 0.0001236400000000 ] - [ 0.0003425800000000, -0.0003421800000000, -0.0001951200000000 ] - [ -0.0003466600000000, 0.0003398400000000, 0.0003308000000000 ] - [ -0.0003414000000000, 0.0003429900000000, -0.0001823300000000 ] - [ -0.0003466600000000, -0.0003398400000000, 0.0003308000000000 ] - [ -0.0003414000000000, -0.0003429900000000, -0.0001823300000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006425300000000, -0.0013660400000000, 0.0000000000000000 ] - [ 0.0009083700000000, -0.0001561200000000, 0.0000000000000000 ] - [ 0.0560365200000000, -0.0531088000000000, 0.0000000000000000 ] - [ 0.0001227400000000, -0.0013309800000000, 0.0000000000000000 ] - [ 0.0024195700000000, 0.0026692800000000, 0.0000000000000000 ] - [ 0.0001229500000000, 0.0011201200000000, 0.0000000000000000 ] - [ 0.0574622500000000, -0.0419940100000000, 0.0000000000000000 ] - [ -0.0007177400000000, -0.0001412700000000, 0.0000000000000000 ] - [ 0.0015693100000000, 0.0007441900000000, -0.0003270100000000 ] - [ 0.0015693100000000, 0.0007441900000000, 0.0003270100000000 ] - [ -0.0004663900000000, -0.0005846700000000, 0.0002897900000000 ] - [ -0.0004663900000000, -0.0005846700000000, -0.0002897900000000 ] - [ -0.0002410000000000, 0.0004158600000000, 0.0000915300000000 ] - [ -0.0002410000000000, 0.0004158600000000, -0.0000915300000000 ] - [ -0.0014215500000000, 0.0005177800000000, -0.0002460000000000 ] - [ -0.0014215500000000, 0.0005177800000000, 0.0002460000000000 ] - [ -0.0001629700000000, 0.0002685600000000, 0.0001244700000000 ] - [ -0.0001629700000000, 0.0002685600000000, -0.0001244700000000 ] - [ 0.0003372900000000, -0.0003895900000000, 0.0026426300000000 ] - [ 0.0003372900000000, -0.0003895900000000, -0.0026426300000000 ] - [ -0.0001988900000000, -0.0009329400000000, -0.0002030300000000 ] - [ -0.0001988900000000, -0.0009329400000000, 0.0002030300000000 ] - [ 0.0012943400000000, -0.0005085400000000, -0.0027321100000000 ] - [ 0.0012943400000000, -0.0005085400000000, 0.0027321100000000 ] - [ -0.0015741300000000, -0.0015729400000000, 0.0000000000000000 ] - [ -0.0005832400000000, -0.0001468000000000, 0.0000000000000000 ] - [ 0.0008399700000000, -0.0000192000000000, 0.0000000000000000 ] - [ 0.0001231600000000, 0.0004337600000000, 0.0000000000000000 ] - [ 0.0060094500000000, 0.0012662700000000, 0.0000000000000000 ] - [ 0.0001250300000000, -0.0003504500000000, 0.0000000000000000 ] - [ 0.0012066800000000, -0.0015388200000000, 0.0000000000000000 ] - [ 0.0005383200000000, -0.0001412800000000, 0.0000000000000000 ] - [ -0.1368053600000000, 0.0970264800000000, 0.0000000000000000 ] - [ 0.0000115600000000, 0.0006615700000000, 0.0000000000000000 ] - [ -0.0059368000000000, -0.0044168600000000, 0.0000000000000000 ] - [ 0.0002342600000000, -0.0004565200000000, 0.0000000000000000 ] - [ 0.0197755000000000, 0.0043847100000000, 0.0000000000000000 ] - [ -0.0002124200000000, 0.0004568600000000, 0.0000000000000000 ] - [ -0.0008683200000000, 0.0012864100000000, 0.0000000000000000 ] - [ -0.0004241600000000, -0.0002614800000000, 0.0000000000000000 ] - [ 0.0006319900000000, 0.0000266500000000, 0.0000078000000000 ] - [ 0.0006319900000000, 0.0000266500000000, -0.0000078000000000 ] - [ 0.0003709000000000, -0.0001525400000000, -0.0000826500000000 ] - [ 0.0003709000000000, -0.0001525400000000, 0.0000826500000000 ] - [ -0.0006547300000000, 0.0001529000000000, 0.0000490200000000 ] - [ -0.0006547300000000, 0.0001529000000000, -0.0000490200000000 ] - [ -0.0007866400000000, -0.0007096200000000, 0.0006493400000000 ] - [ -0.0007866400000000, -0.0007096200000000, -0.0006493400000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014121500000000, 0.0013902300000000, 0.0000000000000000 ] - [ 0.0010940300000000, 0.0001557500000000, 0.0000000000000000 ] - [ -0.0543894900000000, 0.0485845900000000, 0.0000000000000000 ] - [ -0.0001277200000000, -0.0007003700000000, 0.0000000000000000 ] - [ -0.0024312600000000, -0.0006279200000000, 0.0000000000000000 ] - [ -0.0001275300000000, 0.0009036400000000, 0.0000000000000000 ] - [ -0.0612342900000000, 0.0443473900000000, 0.0000000000000000 ] - [ -0.0013292000000000, 0.0001405400000000, 0.0000000000000000 ] - [ 0.0004639200000000, -0.0007426000000000, 0.0003264800000000 ] - [ 0.0004639200000000, -0.0007426000000000, -0.0003264800000000 ] - [ 0.0004644100000000, -0.0014554200000000, -0.0002881600000000 ] - [ 0.0004644100000000, -0.0014554200000000, 0.0002881600000000 ] - [ 0.0002395100000000, 0.0016273000000000, -0.0000915600000000 ] - [ 0.0002395100000000, 0.0016273000000000, 0.0000915600000000 ] - [ -0.0006085500000000, -0.0005167000000000, 0.0002466700000000 ] - [ -0.0006085500000000, -0.0005167000000000, -0.0002466700000000 ] - [ -0.0008099100000000, -0.0002683600000000, -0.0001286400000000 ] - [ -0.0008099100000000, -0.0002683600000000, 0.0001286400000000 ] - [ -0.0003414800000000, 0.0013494600000000, -0.0026256200000000 ] - [ -0.0003414800000000, 0.0013494600000000, 0.0026256200000000 ] - [ 0.0001960300000000, -0.0000357100000000, 0.0002045600000000 ] - [ 0.0001960300000000, -0.0000357100000000, -0.0002045600000000 ] - [ -0.0003315500000000, 0.0005166800000000, 0.0027529100000000 ] - [ -0.0003315500000000, 0.0005166800000000, -0.0027529100000000 ] - [ 0.0006048000000000, 0.0015784900000000, 0.0000000000000000 ] - [ -0.0003878300000000, 0.0001465600000000, 0.0000000000000000 ] - [ -0.0008565100000000, 0.0009985300000000, 0.0000000000000000 ] - [ -0.0001253400000000, 0.0005378100000000, 0.0000000000000000 ] - [ -0.0061483200000000, -0.0022575200000000, 0.0000000000000000 ] - [ -0.0001271300000000, -0.0006218200000000, 0.0000000000000000 ] - [ -0.0002314100000000, 0.0015281500000000, 0.0000000000000000 ] - [ 0.0004265500000000, 0.0001410500000000, 0.0000000000000000 ] - [ 0.1371437300000000, -0.0961596800000000, 0.0000000000000000 ] - [ 0.0006727800000000, 0.0000175800000000, 0.0000000000000000 ] - [ 0.0066132400000000, 0.0036359700000000, 0.0000000000000000 ] - [ 0.0004506800000000, -0.0002232300000000, 0.0000000000000000 ] - [ -0.0197507300000000, -0.0036666200000000, 0.0000000000000000 ] - [ -0.0004744300000000, 0.0002276100000000, 0.0000000000000000 ] - [ 0.0001899200000000, -0.0019678900000000, 0.0000000000000000 ] - [ -0.0002643400000000, -0.0004237000000000, 0.0000000000000000 ] - [ 0.0000444900000000, 0.0006600900000000, -0.0000081700000000 ] - [ 0.0000444900000000, 0.0006600900000000, 0.0000081700000000 ] - [ 0.0003049100000000, -0.0005342400000000, 0.0000808200000000 ] - [ 0.0003049100000000, -0.0005342400000000, -0.0000808200000000 ] - [ -0.0000269800000000, 0.0005334300000000, -0.0000499400000000 ] - [ -0.0000269800000000, 0.0005334300000000, 0.0000499400000000 ] - [ 0.0001040500000000, 0.0000234900000000, -0.0006543000000000 ] - [ 0.0001040500000000, 0.0000234900000000, 0.0006543000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010109200000000, -0.0000015800000000, -0.0002606500000000 ] - [ 0.0010099000000000, -0.0000008100000000, 0.0000718200000000 ] - [ -0.0000579200000000, -0.0009371400000000, 0.0099382400000000 ] - [ 0.0000009200000000, -0.0010172000000000, 0.0002880500000000 ] - [ -0.0000015800000000, 0.0010109200000000, -0.0002606500000000 ] - [ -0.0000008100000000, 0.0010099000000000, 0.0000718200000000 ] - [ -0.0009371400000000, -0.0000579200000000, 0.0099382400000000 ] - [ -0.0010172000000000, 0.0000009200000000, 0.0002880500000000 ] - [ 0.0010318700000000, -0.0004657000000000, 0.0001254800000000 ] - [ 0.0009845400000000, 0.0004699800000000, 0.0001260600000000 ] - [ -0.0001820500000000, -0.0008259300000000, 0.0000209000000000 ] - [ 0.0001847500000000, -0.0011936400000000, 0.0000195000000000 ] - [ -0.0004657000000000, 0.0010318700000000, 0.0001254800000000 ] - [ 0.0004699800000000, 0.0009845400000000, 0.0001260600000000 ] - [ -0.0008259300000000, -0.0001820500000000, 0.0000209000000000 ] - [ -0.0011936400000000, 0.0001847500000000, 0.0000195000000000 ] - [ -0.0004996400000000, -0.0000253000000000, -0.0000446000000000 ] - [ -0.0004682900000000, 0.0000258300000000, -0.0000439800000000 ] - [ 0.0009636000000000, -0.0006849800000000, 0.0020535600000000 ] - [ -0.0009329300000000, 0.0016204600000000, 0.0020105300000000 ] - [ -0.0000253000000000, -0.0004996400000000, -0.0000446000000000 ] - [ 0.0000258300000000, -0.0004682900000000, -0.0000439800000000 ] - [ -0.0006849800000000, 0.0009636000000000, 0.0020535600000000 ] - [ 0.0016204600000000, -0.0009329300000000, 0.0020105300000000 ] - [ -0.0004789200000000, 0.0000068600000000, 0.0001226000000000 ] - [ -0.0004831700000000, 0.0000004700000000, -0.0001957800000000 ] - [ -0.0000042100000000, 0.0004895900000000, 0.0003275200000000 ] - [ 0.0000008300000000, 0.0004842900000000, -0.0001847900000000 ] - [ 0.0000068600000000, -0.0004789200000000, 0.0001226000000000 ] - [ 0.0000004700000000, -0.0004831700000000, -0.0001957800000000 ] - [ 0.0004895900000000, -0.0000042100000000, 0.0003275200000000 ] - [ 0.0004842900000000, 0.0000008300000000, -0.0001847900000000 ] - [ 0.0003673100000000, 0.0003673100000000, -0.0281813400000000 ] - [ 0.0003424800000000, 0.0003424800000000, 0.0002777200000000 ] - [ 0.0003314200000000, -0.0003884200000000, 0.0003732200000000 ] - [ 0.0003404900000000, -0.0003430400000000, 0.0000883900000000 ] - [ -0.0003884200000000, 0.0003314200000000, 0.0003732200000000 ] - [ -0.0003430400000000, 0.0003404900000000, 0.0000883900000000 ] - [ -0.0003455100000000, -0.0003455100000000, -0.0003051900000000 ] - [ -0.0003420100000000, -0.0003420100000000, 0.0000465800000000 ] - [ 0.0003357500000000, 0.0003357500000000, 0.0000134700000000 ] - [ 0.0003520400000000, 0.0003520400000000, 0.0000130200000000 ] - [ 0.0004254600000000, -0.0002915900000000, 0.0000318100000000 ] - [ 0.0002603100000000, -0.0003933500000000, 0.0000314400000000 ] - [ -0.0002915900000000, 0.0004254600000000, 0.0000318100000000 ] - [ -0.0003933500000000, 0.0002603100000000, 0.0000314400000000 ] - [ 0.0003132100000000, 0.0003132100000000, -0.0008364700000000 ] - [ -0.0009899300000000, -0.0009899300000000, -0.0008264500000000 ]