# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a5a4694-dc95-4263-9bf9-a28e3239b77d/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 KInBr4 / Pnna (52) / materials id 22932](https://mdr.nims.go.jp/datasets/d4e6e304-3f1c-4bbc-b105-9268e3a51e6c) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.881419410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.321010310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.422712000000001 ] # c points: - symbol: K # 1 coordinates: [ 0.821564840000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.678435160000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.178435160000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.321564840000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: Br # 5 coordinates: [ 0.652881190000000, 0.190491820000000, 0.952617750000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.652881190000000, 0.309508180000000, 0.547382250000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.847118810000000, 0.690491820000000, 0.547382250000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.847118810000000, 0.809508180000000, 0.952617750000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.347118810000000, 0.809508180000000, 0.047382250000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.347118810000000, 0.690491820000000, 0.452617750000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.152881190000000, 0.309508180000000, 0.452617750000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.152881190000000, 0.190491820000000, 0.047382250000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.003291820000000, 0.044286420000000, 0.678446070000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.003291820000000, 0.455713580000000, 0.821553930000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.496708180000000, 0.544286420000000, 0.821553930000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.496708180000000, 0.955713580000000, 0.678446070000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.996708180000000, 0.955713580000000, 0.321553930000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.996708180000000, 0.544286420000000, 0.178446070000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.503291820000000, 0.455713580000000, 0.178446070000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.503291820000000, 0.044286420000000, 0.321553930000000 ] mass: 79.904000 - symbol: In # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.320351920000000 ] mass: 114.818000 - symbol: In # 22 coordinates: [ 0.250000000000000, 0.000000000000000, 0.179648080000000 ] mass: 114.818000 - symbol: In # 23 coordinates: [ 0.750000000000000, 0.500000000000000, 0.679648080000000 ] mass: 114.818000 - symbol: In # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.820351920000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.126880698511133, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.096889739469701, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095944318522857 ] # c*unit_cell: lattice: - [ 7.881419410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.321010310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.422712000000001 ] # c points: - symbol: K # 1 coordinates: [ 0.821564840000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.678435160000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.178435160000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.321564840000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.652881190000000, 0.190491820000000, 0.952617750000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.652881190000000, 0.309508180000000, 0.547382250000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.847118810000000, 0.690491820000000, 0.547382250000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.847118810000000, 0.809508180000000, 0.952617750000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.347118810000000, 0.809508180000000, 0.047382250000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.347118810000000, 0.690491820000000, 0.452617750000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.152881190000000, 0.309508180000000, 0.452617750000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.152881190000000, 0.190491820000000, 0.047382250000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.003291820000000, 0.044286420000000, 0.678446070000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.003291820000000, 0.455713580000000, 0.821553930000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.496708180000000, 0.544286420000000, 0.821553930000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.496708180000000, 0.955713580000000, 0.678446070000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.996708180000000, 0.955713580000000, 0.321553930000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.996708180000000, 0.544286420000000, 0.178446070000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.503291820000000, 0.455713580000000, 0.178446070000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.503291820000000, 0.044286420000000, 0.321553930000000 ] mass: 79.904000 reduced_to: 20 - symbol: In # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.320351920000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.250000000000000, 0.000000000000000, 0.179648080000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 23 coordinates: [ 0.750000000000000, 0.500000000000000, 0.679648080000000 ] mass: 114.818000 reduced_to: 23 - symbol: In # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.820351920000000 ] mass: 114.818000 reduced_to: 24supercell: lattice: - [ 15.762838820000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.321010310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.845424000000001 ] # c points: - symbol: K # 1 coordinates: [ 0.410782420000000, 0.250000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.910782420000000, 0.250000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.410782420000000, 0.250000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.910782420000000, 0.250000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.339217580000000, 0.750000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.839217580000000, 0.750000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.339217580000000, 0.750000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.839217580000000, 0.750000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.089217580000000, 0.750000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.589217580000000, 0.750000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.089217580000000, 0.750000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.589217580000000, 0.750000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.160782420000000, 0.250000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.660782420000000, 0.250000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.160782420000000, 0.250000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.660782420000000, 0.250000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.326440595000000, 0.190491820000000, 0.476308875000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.826440595000000, 0.190491820000000, 0.476308875000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.326440595000000, 0.190491820000000, 0.976308875000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.826440595000000, 0.190491820000000, 0.976308875000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.326440595000000, 0.309508180000000, 0.273691125000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.826440595000000, 0.309508180000000, 0.273691125000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.326440595000000, 0.309508180000000, 0.773691125000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 24 coordinates: [ 0.826440595000000, 0.309508180000000, 0.773691125000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 25 coordinates: [ 0.423559405000000, 0.690491820000000, 0.273691125000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.923559405000000, 0.690491820000000, 0.273691125000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.423559405000000, 0.690491820000000, 0.773691125000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.923559405000000, 0.690491820000000, 0.773691125000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.423559405000000, 0.809508180000000, 0.476308875000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.923559405000000, 0.809508180000000, 0.476308875000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.423559405000000, 0.809508180000000, 0.976308875000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 32 coordinates: [ 0.923559405000000, 0.809508180000000, 0.976308875000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.173559405000000, 0.809508180000000, 0.023691125000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.673559405000000, 0.809508180000000, 0.023691125000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.173559405000000, 0.809508180000000, 0.523691125000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.673559405000000, 0.809508180000000, 0.523691125000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.173559405000000, 0.690491820000000, 0.226308875000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.673559405000000, 0.690491820000000, 0.226308875000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.173559405000000, 0.690491820000000, 0.726308875000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.673559405000000, 0.690491820000000, 0.726308875000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.076440595000000, 0.309508180000000, 0.226308875000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.576440595000000, 0.309508180000000, 0.226308875000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.076440595000000, 0.309508180000000, 0.726308875000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.576440595000000, 0.309508180000000, 0.726308875000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.076440595000000, 0.190491820000000, 0.023691125000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.576440595000000, 0.190491820000000, 0.023691125000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.076440595000000, 0.190491820000000, 0.523691125000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.576440595000000, 0.190491820000000, 0.523691125000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.001645910000000, 0.044286420000000, 0.339223035000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.501645910000000, 0.044286420000000, 0.339223035000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.001645910000000, 0.044286420000000, 0.839223035000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.501645910000000, 0.044286420000000, 0.839223035000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.001645910000000, 0.455713580000000, 0.410776965000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.501645910000000, 0.455713580000000, 0.410776965000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.001645910000000, 0.455713580000000, 0.910776965000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.501645910000000, 0.455713580000000, 0.910776965000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.248354090000000, 0.544286420000000, 0.410776965000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.748354090000000, 0.544286420000000, 0.410776965000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.248354090000000, 0.544286420000000, 0.910776965000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.748354090000000, 0.544286420000000, 0.910776965000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.248354090000000, 0.955713580000000, 0.339223035000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.748354090000000, 0.955713580000000, 0.339223035000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.248354090000000, 0.955713580000000, 0.839223035000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.748354090000000, 0.955713580000000, 0.839223035000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.498354090000000, 0.955713580000000, 0.160776965000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.998354090000000, 0.955713580000000, 0.160776965000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.498354090000000, 0.955713580000000, 0.660776965000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.998354090000000, 0.955713580000000, 0.660776965000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.498354090000000, 0.544286420000000, 0.089223035000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.998354090000000, 0.544286420000000, 0.089223035000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.498354090000000, 0.544286420000000, 0.589223035000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.998354090000000, 0.544286420000000, 0.589223035000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.251645910000000, 0.455713580000000, 0.089223035000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.751645910000000, 0.455713580000000, 0.089223035000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.251645910000000, 0.455713580000000, 0.589223035000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.751645910000000, 0.455713580000000, 0.589223035000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.251645910000000, 0.044286420000000, 0.160776965000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.751645910000000, 0.044286420000000, 0.160776965000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.251645910000000, 0.044286420000000, 0.660776965000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.751645910000000, 0.044286420000000, 0.660776965000000 ] mass: 79.904000 reduced_to: 77 - symbol: In # 81 coordinates: [ 0.125000000000000, 0.500000000000000, 0.160175960000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 82 coordinates: [ 0.625000000000000, 0.500000000000000, 0.160175960000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 83 coordinates: [ 0.125000000000000, 0.500000000000000, 0.660175960000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 84 coordinates: [ 0.625000000000000, 0.500000000000000, 0.660175960000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 85 coordinates: [ 0.125000000000000, 0.000000000000000, 0.089824040000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 86 coordinates: [ 0.625000000000000, 0.000000000000000, 0.089824040000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 87 coordinates: [ 0.125000000000000, 0.000000000000000, 0.589824040000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 88 coordinates: [ 0.625000000000000, 0.000000000000000, 0.589824040000000 ] mass: 114.818000 reduced_to: 85 - symbol: In # 89 coordinates: [ 0.375000000000000, 0.500000000000000, 0.339824040000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 90 coordinates: [ 0.875000000000000, 0.500000000000000, 0.339824040000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 91 coordinates: [ 0.375000000000000, 0.500000000000000, 0.839824040000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 92 coordinates: [ 0.875000000000000, 0.500000000000000, 0.839824040000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 93 coordinates: [ 0.375000000000000, 0.000000000000000, 0.410175960000000 ] mass: 114.818000 reduced_to: 93 - symbol: In # 94 coordinates: [ 0.875000000000000, 0.000000000000000, 0.410175960000000 ] mass: 114.818000 reduced_to: 93 - symbol: In # 95 coordinates: [ 0.375000000000000, 0.000000000000000, 0.910175960000000 ] mass: 114.818000 reduced_to: 93 - symbol: In # 96 coordinates: [ 0.875000000000000, 0.000000000000000, 0.910175960000000 ] mass: 114.818000 reduced_to: 93born_effective_charge:- # 1 (K) - [ 1.409006660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.222656690000000, 0.200245330000000 ] - [ 0.000000000000000, 0.164422210000000, 1.188460920000000 ]- # 2 (K) - [ 1.409006660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.222656690000000, -0.200245330000000 ] - [ 0.000000000000000, -0.164422210000000, 1.188460920000000 ]- # 3 (K) - [ 1.409006660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.222656690000000, 0.200245330000000 ] - [ 0.000000000000000, 0.164422210000000, 1.188460920000000 ]- # 4 (K) - [ 1.409006660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.222656690000000, -0.200245330000000 ] - [ 0.000000000000000, -0.164422210000000, 1.188460920000000 ]- # 5 (Br) - [ -0.709098360000000, 0.173533030000000, 0.000701440000000 ] - [ 0.203836380000000, -1.043269150000000, -0.334406440000000 ] - [ 0.023482910000000, -0.373599830000000, -0.976178730000000 ]- # 6 (Br) - [ -0.709098360000000, -0.173533030000000, -0.000701440000000 ] - [ -0.203836380000000, -1.043269150000000, -0.334406440000000 ] - [ -0.023482910000000, -0.373599830000000, -0.976178730000000 ]- # 7 (Br) - [ -0.709098360000000, -0.173533030000000, 0.000701440000000 ] - [ -0.203836380000000, -1.043269150000000, 0.334406440000000 ] - [ 0.023482910000000, 0.373599830000000, -0.976178730000000 ]- # 8 (Br) - [ -0.709098360000000, 0.173533030000000, -0.000701440000000 ] - [ 0.203836380000000, -1.043269150000000, 0.334406440000000 ] - [ -0.023482910000000, 0.373599830000000, -0.976178730000000 ]- # 9 (Br) - [ -0.709098360000000, 0.173533030000000, 0.000701440000000 ] - [ 0.203836380000000, -1.043269150000000, -0.334406440000000 ] - [ 0.023482910000000, -0.373599830000000, -0.976178730000000 ]- # 10 (Br) - [ -0.709098360000000, -0.173533030000000, -0.000701440000000 ] - [ -0.203836380000000, -1.043269150000000, -0.334406440000000 ] - [ -0.023482910000000, -0.373599830000000, -0.976178730000000 ]- # 11 (Br) - [ -0.709098360000000, -0.173533030000000, 0.000701440000000 ] - [ -0.203836380000000, -1.043269150000000, 0.334406440000000 ] - [ 0.023482910000000, 0.373599830000000, -0.976178730000000 ]- # 12 (Br) - [ -0.709098360000000, 0.173533030000000, -0.000701440000000 ] - [ 0.203836380000000, -1.043269150000000, 0.334406440000000 ] - [ -0.023482910000000, 0.373599830000000, -0.976178730000000 ]- # 13 (Br) - [ -1.321622410000000, -0.165710750000000, 0.410656100000000 ] - [ -0.244201590000000, -0.778620570000000, 0.160207620000000 ] - [ 0.466637510000000, 0.120006520000000, -0.806275980000000 ]- # 14 (Br) - [ -1.321622410000000, 0.165710750000000, -0.410656100000000 ] - [ 0.244201590000000, -0.778620570000000, 0.160207620000000 ] - [ -0.466637510000000, 0.120006520000000, -0.806275980000000 ]- # 15 (Br) - [ -1.321622410000000, 0.165710750000000, 0.410656100000000 ] - [ 0.244201590000000, -0.778620570000000, -0.160207620000000 ] - [ 0.466637510000000, -0.120006520000000, -0.806275980000000 ]- # 16 (Br) - [ -1.321622410000000, -0.165710750000000, -0.410656100000000 ] - [ -0.244201590000000, -0.778620570000000, -0.160207620000000 ] - [ -0.466637510000000, -0.120006520000000, -0.806275980000000 ]- # 17 (Br) - [ -1.321622410000000, -0.165710750000000, 0.410656100000000 ] - [ -0.244201590000000, -0.778620570000000, 0.160207620000000 ] - [ 0.466637510000000, 0.120006520000000, -0.806275980000000 ]- # 18 (Br) - [ -1.321622410000000, 0.165710750000000, -0.410656100000000 ] - [ 0.244201590000000, -0.778620570000000, 0.160207620000000 ] - [ -0.466637510000000, 0.120006520000000, -0.806275980000000 ]- # 19 (Br) - [ -1.321622410000000, 0.165710750000000, 0.410656100000000 ] - [ 0.244201590000000, -0.778620570000000, -0.160207620000000 ] - [ 0.466637510000000, -0.120006520000000, -0.806275980000000 ]- # 20 (Br) - [ -1.321622410000000, -0.165710750000000, -0.410656100000000 ] - [ -0.244201590000000, -0.778620570000000, -0.160207620000000 ] - [ -0.466637510000000, -0.120006520000000, -0.806275980000000 ]- # 21 (In) - [ 2.652434890000000, 0.118548220000000, 0.000000000000000 ] - [ 0.071579250000000, 2.421122750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.376448510000000 ]- # 22 (In) - [ 2.652434890000000, -0.118548220000000, 0.000000000000000 ] - [ -0.071579250000000, 2.421122750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.376448510000000 ]- # 23 (In) - [ 2.652434890000000, 0.118548220000000, 0.000000000000000 ] - [ 0.071579250000000, 2.421122750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.376448510000000 ]- # 24 (In) - [ 2.652434890000000, -0.118548220000000, 0.000000000000000 ] - [ -0.071579250000000, 2.421122750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.376448510000000 ]dielectric_constant: - [ 3.220995470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.196151450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.172760580000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0145614100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005106200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002811800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001387300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010372200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008585300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001451700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002530100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003698800000000, -0.0000210200000000, -0.0001705900000000 ] - [ 0.0000911700000000, 0.0000045400000000, 0.0002280000000000 ] - [ 0.0003698800000000, 0.0000210200000000, 0.0001705900000000 ] - [ 0.0000911700000000, -0.0000045400000000, -0.0002280000000000 ] - [ -0.0000661500000000, 0.0000413300000000, -0.0002757400000000 ] - [ -0.0000667500000000, -0.0000939400000000, 0.0005250400000000 ] - [ -0.0000661500000000, -0.0000413300000000, 0.0002757400000000 ] - [ -0.0000667500000000, 0.0000939400000000, -0.0005250400000000 ] - [ -0.0001271000000000, -0.0001685500000000, -0.0011183600000000 ] - [ -0.0003482200000000, -0.0001392800000000, -0.0012405100000000 ] - [ 0.0008196000000000, -0.0006383100000000, -0.0002049000000000 ] - [ -0.0005332700000000, 0.0000078500000000, -0.0010817000000000 ] - [ 0.0008196000000000, 0.0006383100000000, 0.0002049000000000 ] - [ -0.0005332700000000, -0.0000078500000000, 0.0010817000000000 ] - [ -0.0001271000000000, 0.0001685500000000, 0.0011183600000000 ] - [ -0.0003482200000000, 0.0001392800000000, 0.0012405100000000 ] - [ 0.0005860000000000, 0.0001297500000000, 0.0010910400000000 ] - [ 0.0000590300000000, -0.0002181100000000, 0.0011969400000000 ] - [ 0.0003801300000000, -0.0001599100000000, 0.0012341600000000 ] - [ 0.0001633900000000, -0.0001463400000000, 0.0011845200000000 ] - [ 0.0003801300000000, 0.0001599100000000, -0.0012341600000000 ] - [ 0.0001633900000000, 0.0001463400000000, -0.0011845200000000 ] - [ 0.0005860000000000, -0.0001297500000000, -0.0010910400000000 ] - [ 0.0000590300000000, 0.0002181100000000, -0.0011969400000000 ] - [ 0.0000660400000000, -0.0001439200000000, 0.0007784900000000 ] - [ -0.0000364400000000, 0.0006169800000000, 0.0014155000000000 ] - [ 0.0002390500000000, 0.0001543700000000, 0.0012198300000000 ] - [ 0.0002600200000000, 0.0001293900000000, 0.0011581800000000 ] - [ 0.0000660400000000, 0.0001439200000000, -0.0007784900000000 ] - [ -0.0000364400000000, -0.0006169800000000, -0.0014155000000000 ] - [ 0.0002390500000000, -0.0001543700000000, -0.0012198300000000 ] - [ 0.0002600200000000, -0.0001293900000000, -0.0011581800000000 ] - [ -0.0006410800000000, 0.0000533500000000, -0.0009403700000000 ] - [ 0.0015836800000000, -0.0001465700000000, 0.0005795000000000 ] - [ -0.0002796400000000, 0.0001366500000000, -0.0012123400000000 ] - [ -0.0002311900000000, 0.0001270800000000, -0.0011415100000000 ] - [ -0.0006410800000000, -0.0000533500000000, 0.0009403700000000 ] - [ 0.0015836800000000, 0.0001465700000000, -0.0005795000000000 ] - [ -0.0002796400000000, -0.0001366500000000, 0.0012123400000000 ] - [ -0.0002311900000000, -0.0001270800000000, 0.0011415100000000 ] - [ -0.0046864000000000, 0.0051277900000000, 0.0006591900000000 ] - [ -0.0039851200000000, 0.0052321000000000, 0.0003585000000000 ] - [ -0.0046391500000000, 0.0051633500000000, 0.0005959500000000 ] - [ -0.0039903100000000, 0.0051355400000000, 0.0004922700000000 ] - [ -0.0046391500000000, -0.0051633500000000, -0.0005959500000000 ] - [ -0.0039903100000000, -0.0051355400000000, -0.0004922700000000 ] - [ -0.0046864000000000, -0.0051277900000000, -0.0006591900000000 ] - [ -0.0039851200000000, -0.0052321000000000, -0.0003585000000000 ] - [ 0.0044240900000000, 0.0053675100000000, -0.0003630200000000 ] - [ 0.0043019000000000, 0.0051362800000000, -0.0006159800000000 ] - [ 0.0047480500000000, 0.0051541600000000, -0.0007328800000000 ] - [ 0.0041747100000000, 0.0051959300000000, -0.0004106200000000 ] - [ 0.0047480500000000, -0.0051541600000000, 0.0007328800000000 ] - [ 0.0041747100000000, -0.0051959300000000, 0.0004106200000000 ] - [ 0.0044240900000000, -0.0053675100000000, 0.0003630200000000 ] - [ 0.0043019000000000, -0.0051362800000000, 0.0006159800000000 ] - [ 0.0053880900000000, -0.0058974700000000, -0.0003513100000000 ] - [ 0.0036270400000000, -0.0053198700000000, -0.0003903800000000 ] - [ 0.0044726200000000, -0.0051621700000000, -0.0005774100000000 ] - [ 0.0043796300000000, -0.0051755800000000, -0.0005377100000000 ] - [ 0.0053880900000000, 0.0058974700000000, 0.0003513100000000 ] - [ 0.0036270400000000, 0.0053198700000000, 0.0003903800000000 ] - [ 0.0044726200000000, 0.0051621700000000, 0.0005774100000000 ] - [ 0.0043796300000000, 0.0051755800000000, 0.0005377100000000 ] - [ -0.0028095300000000, -0.0069340500000000, 0.0020646400000000 ] - [ -0.0051008000000000, -0.0052851000000000, 0.0007982500000000 ] - [ -0.0044323600000000, -0.0051740800000000, 0.0005553800000000 ] - [ -0.0044332000000000, -0.0051694300000000, 0.0005612600000000 ] - [ -0.0028095300000000, 0.0069340500000000, -0.0020646400000000 ] - [ -0.0051008000000000, 0.0052851000000000, -0.0007982500000000 ] - [ -0.0044323600000000, 0.0051740800000000, -0.0005553800000000 ] - [ -0.0044332000000000, 0.0051694300000000, -0.0005612600000000 ] - [ 0.0022218700000000, -0.0005311800000000, -0.0016136400000000 ] - [ 0.0020654500000000, 0.0023748400000000, -0.0009626300000000 ] - [ 0.0000733100000000, 0.0000184100000000, -0.0005114900000000 ] - [ -0.0000465400000000, 0.0000061100000000, -0.0006059900000000 ] - [ 0.0022218700000000, 0.0005311800000000, 0.0016136400000000 ] - [ 0.0020654500000000, -0.0023748400000000, 0.0009626300000000 ] - [ 0.0000733100000000, -0.0000184100000000, 0.0005114900000000 ] - [ -0.0000465400000000, -0.0000061100000000, 0.0006059900000000 ] - [ -0.0011179300000000, -0.0012304400000000, 0.0001118600000000 ] - [ 0.0005191400000000, 0.0002529400000000, 0.0007060100000000 ] - [ -0.0008451400000000, -0.0000110600000000, 0.0005448500000000 ] - [ 0.0005280400000000, -0.0000263800000000, 0.0005021600000000 ] - [ -0.0008451400000000, 0.0000110600000000, -0.0005448500000000 ] - [ 0.0005280400000000, 0.0000263800000000, -0.0005021600000000 ] - [ -0.0011179300000000, 0.0012304400000000, -0.0001118600000000 ] - [ 0.0005191400000000, -0.0002529400000000, -0.0007060100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0141458100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009181000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001265300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002689200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014471700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004510200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002622400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001541700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000379000000000, 0.0000208900000000, 0.0001709000000000 ] - [ 0.0003156400000000, -0.0000043400000000, -0.0002278200000000 ] - [ 0.0000379000000000, -0.0000208900000000, -0.0001709000000000 ] - [ 0.0003156400000000, 0.0000043400000000, 0.0002278200000000 ] - [ -0.0003400000000000, -0.0000408800000000, 0.0002758200000000 ] - [ -0.0003407100000000, 0.0000938300000000, -0.0005243800000000 ] - [ -0.0003400000000000, 0.0000408800000000, -0.0002758200000000 ] - [ -0.0003407100000000, -0.0000938300000000, 0.0005243800000000 ] - [ -0.0003830000000000, -0.0000996100000000, -0.0012503500000000 ] - [ -0.0001620000000000, -0.0001293900000000, -0.0011288900000000 ] - [ -0.0013292400000000, 0.0003648000000000, -0.0021854400000000 ] - [ 0.0000241500000000, -0.0002759100000000, -0.0012871300000000 ] - [ -0.0013292400000000, -0.0003648000000000, 0.0021854400000000 ] - [ 0.0000241500000000, 0.0002759100000000, 0.0012871300000000 ] - [ -0.0003830000000000, 0.0000996100000000, 0.0012503500000000 ] - [ -0.0001620000000000, 0.0001293900000000, 0.0011288900000000 ] - [ -0.0000764500000000, -0.0003972200000000, 0.0012779800000000 ] - [ 0.0004514600000000, -0.0000501900000000, 0.0011715500000000 ] - [ 0.0001298800000000, -0.0001080500000000, 0.0011343100000000 ] - [ 0.0003461300000000, -0.0001219100000000, 0.0011845100000000 ] - [ 0.0001298800000000, 0.0001080500000000, -0.0011343100000000 ] - [ 0.0003461300000000, 0.0001219100000000, -0.0011845100000000 ] - [ -0.0000764500000000, 0.0003972200000000, -0.0012779800000000 ] - [ 0.0004514600000000, 0.0000501900000000, -0.0011715500000000 ] - [ 0.0004443100000000, 0.0004123000000000, 0.0015911600000000 ] - [ 0.0005466100000000, -0.0003464500000000, 0.0009534200000000 ] - [ 0.0002706700000000, 0.0001140000000000, 0.0011493600000000 ] - [ 0.0002498100000000, 0.0001390400000000, 0.0012111300000000 ] - [ 0.0004443100000000, -0.0004123000000000, -0.0015911600000000 ] - [ 0.0005466100000000, 0.0003464500000000, -0.0009534200000000 ] - [ 0.0002706700000000, -0.0001140000000000, -0.0011493600000000 ] - [ 0.0002498100000000, -0.0001390400000000, -0.0012111300000000 ] - [ 0.0001321700000000, 0.0002138900000000, -0.0014295000000000 ] - [ -0.0020127600000000, 0.0004351700000000, -0.0028711100000000 ] - [ -0.0002303300000000, 0.0001316700000000, -0.0011565800000000 ] - [ -0.0002788200000000, 0.0001406700000000, -0.0012270500000000 ] - [ 0.0001321700000000, -0.0002138900000000, 0.0014295000000000 ] - [ -0.0020127600000000, -0.0004351700000000, 0.0028711100000000 ] - [ -0.0002303300000000, -0.0001316700000000, 0.0011565800000000 ] - [ -0.0002788200000000, -0.0001406700000000, 0.0012270500000000 ] - [ -0.0041736000000000, 0.0052069400000000, 0.0004510100000000 ] - [ -0.0048749900000000, 0.0051025800000000, 0.0007529600000000 ] - [ -0.0042210800000000, 0.0051714300000000, 0.0005155000000000 ] - [ -0.0048697500000000, 0.0051993500000000, 0.0006186800000000 ] - [ -0.0042210800000000, -0.0051714300000000, -0.0005155000000000 ] - [ -0.0048697500000000, -0.0051993500000000, -0.0006186800000000 ] - [ -0.0041736000000000, -0.0052069400000000, -0.0004510100000000 ] - [ -0.0048749900000000, -0.0051025800000000, -0.0007529600000000 ] - [ 0.0044345100000000, 0.0049683000000000, -0.0007471200000000 ] - [ 0.0045588000000000, 0.0051981300000000, -0.0004952900000000 ] - [ 0.0041116300000000, 0.0051807300000000, -0.0003775300000000 ] - [ 0.0046855600000000, 0.0051386100000000, -0.0007010700000000 ] - [ 0.0041116300000000, -0.0051807300000000, 0.0003775300000000 ] - [ 0.0046855600000000, -0.0051386100000000, 0.0007010700000000 ] - [ 0.0044345100000000, -0.0049683000000000, 0.0007471200000000 ] - [ 0.0045588000000000, -0.0051981300000000, 0.0004952900000000 ] - [ 0.0034823100000000, -0.0044565600000000, -0.0007580100000000 ] - [ 0.0052328300000000, -0.0050144800000000, -0.0007205800000000 ] - [ 0.0043874500000000, -0.0051724500000000, -0.0005335100000000 ] - [ 0.0044801600000000, -0.0051593400000000, -0.0005734700000000 ] - [ 0.0034823100000000, 0.0044565600000000, 0.0007580100000000 ] - [ 0.0052328300000000, 0.0050144800000000, 0.0007205800000000 ] - [ 0.0043874500000000, 0.0051724500000000, 0.0005335100000000 ] - [ 0.0044801600000000, 0.0051593400000000, 0.0005734700000000 ] - [ -0.0061342600000000, -0.0033177200000000, -0.0009794900000000 ] - [ -0.0037590800000000, -0.0050508300000000, 0.0003133300000000 ] - [ -0.0044272700000000, -0.0051607300000000, 0.0005556800000000 ] - [ -0.0044273600000000, -0.0051651900000000, 0.0005500500000000 ] - [ -0.0061342600000000, 0.0033177200000000, 0.0009794900000000 ] - [ -0.0037590800000000, 0.0050508300000000, -0.0003133300000000 ] - [ -0.0044272700000000, 0.0051607300000000, -0.0005556800000000 ] - [ -0.0044273600000000, 0.0051651900000000, -0.0005500500000000 ] - [ -0.0022277800000000, 0.0005353800000000, 0.0005021700000000 ] - [ -0.0020608900000000, -0.0023570100000000, -0.0001474600000000 ] - [ -0.0000732800000000, -0.0000202300000000, -0.0005977700000000 ] - [ 0.0000463000000000, -0.0000079100000000, -0.0005040500000000 ] - [ -0.0022277800000000, -0.0005353800000000, -0.0005021700000000 ] - [ -0.0020608900000000, 0.0023570100000000, 0.0001474600000000 ] - [ -0.0000732800000000, 0.0000202300000000, 0.0005977700000000 ] - [ 0.0000463000000000, 0.0000079100000000, 0.0005040500000000 ] - [ 0.0011148100000000, 0.0012295200000000, 0.0009945700000000 ] - [ -0.0005196500000000, -0.0002505500000000, 0.0004043500000000 ] - [ 0.0008452200000000, 0.0000125000000000, 0.0005652500000000 ] - [ -0.0005284300000000, 0.0000283000000000, 0.0006068400000000 ] - [ 0.0008452200000000, -0.0000125000000000, -0.0005652500000000 ] - [ -0.0005284300000000, -0.0000283000000000, -0.0006068400000000 ] - [ 0.0011148100000000, -0.0012295200000000, -0.0009945700000000 ] - [ -0.0005196500000000, 0.0002505500000000, -0.0004043500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002066500000000, -0.0120315500000000, 0.0008068100000000 ] - [ -0.0002033700000000, -0.0002812800000000, -0.0000469000000000 ] - [ -0.0002034700000000, -0.0000025800000000, 0.0000331400000000 ] - [ -0.0002033400000000, 0.0000013100000000, 0.0000285200000000 ] - [ 0.0002011700000000, 0.0017074200000000, -0.0000125300000000 ] - [ 0.0002033900000000, 0.0002832700000000, -0.0000453000000000 ] - [ 0.0002032900000000, 0.0000040800000000, 0.0000224900000000 ] - [ 0.0002033600000000, 0.0000000700000000, 0.0000252800000000 ] - [ 0.0001824300000000, 0.0000621700000000, 0.0000496200000000 ] - [ 0.0002079100000000, 0.0001174200000000, 0.0000410200000000 ] - [ 0.0002244000000000, 0.0000624600000000, 0.0000492900000000 ] - [ 0.0001989500000000, 0.0001175800000000, 0.0000403000000000 ] - [ -0.0002967600000000, -0.0000964900000000, 0.0000898200000000 ] - [ -0.0001625100000000, -0.0000966200000000, 0.0001521200000000 ] - [ -0.0001088600000000, -0.0000972000000000, 0.0000901400000000 ] - [ -0.0002446400000000, -0.0000971500000000, 0.0001529200000000 ] - [ -0.0002933300000000, -0.0000533100000000, -0.0011835500000000 ] - [ -0.0002668600000000, -0.0001214800000000, -0.0011964200000000 ] - [ -0.0002183900000000, -0.0001921600000000, -0.0011459600000000 ] - [ -0.0002274500000000, -0.0001426900000000, -0.0012120600000000 ] - [ -0.0002902200000000, 0.0000735100000000, 0.0012168700000000 ] - [ -0.0002847200000000, 0.0001201900000000, 0.0011526200000000 ] - [ -0.0002190800000000, 0.0002097400000000, 0.0011810900000000 ] - [ -0.0002454600000000, 0.0001419800000000, 0.0011689000000000 ] - [ 0.0002413200000000, -0.0003553500000000, 0.0009572300000000 ] - [ 0.0002458700000000, -0.0001533500000000, 0.0011704500000000 ] - [ 0.0002486500000000, -0.0001905900000000, 0.0012062700000000 ] - [ 0.0002501000000000, -0.0001377000000000, 0.0011727100000000 ] - [ 0.0002639500000000, 0.0000719000000000, -0.0011580800000000 ] - [ 0.0002620700000000, 0.0001252800000000, -0.0011921100000000 ] - [ 0.0002714700000000, -0.0000938600000000, -0.0014034800000000 ] - [ 0.0002663900000000, 0.0001094200000000, -0.0011940300000000 ] - [ 0.0001605100000000, -0.0002881800000000, 0.0008358000000000 ] - [ 0.0005558200000000, -0.0003022900000000, 0.0008420600000000 ] - [ 0.0002547400000000, 0.0001173400000000, 0.0011636700000000 ] - [ 0.0002596600000000, 0.0001189400000000, 0.0011604100000000 ] - [ 0.0003528400000000, -0.0005506200000000, -0.0015290600000000 ] - [ -0.0000444000000000, -0.0005646300000000, -0.0015240900000000 ] - [ 0.0002574700000000, -0.0001457300000000, -0.0012015200000000 ] - [ 0.0002525400000000, -0.0001443300000000, -0.0012046100000000 ] - [ -0.0000253900000000, 0.0003786400000000, -0.0014004300000000 ] - [ -0.0001603900000000, 0.0006173400000000, -0.0012879800000000 ] - [ -0.0002548600000000, 0.0001466200000000, -0.0012106900000000 ] - [ -0.0002586400000000, 0.0001507700000000, -0.0012012000000000 ] - [ -0.0004862900000000, 0.0001154200000000, 0.0009651100000000 ] - [ -0.0003553000000000, 0.0003527500000000, 0.0010823500000000 ] - [ -0.0002572800000000, -0.0001163900000000, 0.0011540100000000 ] - [ -0.0002539800000000, -0.0001113000000000, 0.0011627400000000 ] - [ -0.0044222900000000, 0.0051756700000000, 0.0005501200000000 ] - [ -0.0044976800000000, 0.0051471800000000, 0.0006533000000000 ] - [ -0.0044382300000000, 0.0051549600000000, 0.0005411100000000 ] - [ -0.0043706800000000, 0.0051257800000000, 0.0004598100000000 ] - [ -0.0044214900000000, -0.0051750900000000, -0.0005672200000000 ] - [ -0.0044891100000000, -0.0052032500000000, -0.0006482500000000 ] - [ -0.0044373100000000, -0.0051543900000000, -0.0005579000000000 ] - [ -0.0043614300000000, -0.0051828100000000, -0.0004539800000000 ] - [ 0.0044901000000000, 0.0051085300000000, -0.0006244200000000 ] - [ 0.0044102500000000, 0.0051615900000000, -0.0005682800000000 ] - [ 0.0044090900000000, 0.0051984800000000, -0.0005122600000000 ] - [ 0.0044384300000000, 0.0051636200000000, -0.0005599300000000 ] - [ 0.0044514000000000, -0.0051317700000000, 0.0005961800000000 ] - [ 0.0044209600000000, -0.0051664500000000, 0.0005484700000000 ] - [ 0.0043682900000000, -0.0052234000000000, 0.0004828000000000 ] - [ 0.0044500400000000, -0.0051685200000000, 0.0005405400000000 ] - [ 0.0042728600000000, -0.0022527100000000, -0.0019530700000000 ] - [ 0.0039185700000000, -0.0052922700000000, -0.0005013400000000 ] - [ 0.0044460300000000, -0.0051606300000000, -0.0005801600000000 ] - [ 0.0044421300000000, -0.0051619100000000, -0.0005760500000000 ] - [ 0.0046526400000000, 0.0082197100000000, -0.0008858500000000 ] - [ 0.0049419100000000, 0.0050374800000000, 0.0006072500000000 ] - [ 0.0044132600000000, 0.0051694600000000, 0.0005280800000000 ] - [ 0.0044177300000000, 0.0051684300000000, 0.0005324100000000 ] - [ -0.0056742400000000, -0.0035441600000000, -0.0010021700000000 ] - [ -0.0049979700000000, -0.0050373600000000, 0.0006659000000000 ] - [ -0.0044136200000000, -0.0051682700000000, 0.0005283200000000 ] - [ -0.0044192500000000, -0.0051671600000000, 0.0005333800000000 ] - [ -0.0032533100000000, 0.0067446900000000, -0.0020925100000000 ] - [ -0.0038641800000000, 0.0052913200000000, -0.0004422000000000 ] - [ -0.0044451800000000, 0.0051620400000000, -0.0005799100000000 ] - [ -0.0044409600000000, 0.0051628600000000, -0.0005754500000000 ] - [ -0.0016914800000000, 0.0004213700000000, 0.0008165500000000 ] - [ 0.0029609500000000, 0.0001878600000000, 0.0009299500000000 ] - [ -0.0000037000000000, -0.0000017000000000, -0.0004892000000000 ] - [ 0.0000110500000000, -0.0000077100000000, -0.0004939800000000 ] - [ 0.0016895900000000, 0.0004211100000000, 0.0019250800000000 ] - [ -0.0029470400000000, 0.0001981500000000, 0.0020267300000000 ] - [ 0.0000037300000000, 0.0000001400000000, 0.0006189500000000 ] - [ -0.0000111000000000, -0.0000059300000000, 0.0006147900000000 ] - [ -0.0000243000000000, 0.0004691900000000, 0.0012186100000000 ] - [ 0.0000176100000000, 0.0000371500000000, 0.0005933300000000 ] - [ -0.0001108900000000, -0.0000277900000000, 0.0004219300000000 ] - [ -0.0000050600000000, -0.0000072700000000, 0.0005533700000000 ] - [ 0.0001098900000000, -0.0000289300000000, -0.0006857000000000 ] - [ 0.0000051000000000, -0.0000090500000000, -0.0005545400000000 ] - [ 0.0000200400000000, 0.0004773700000000, 0.0001090900000000 ] - [ -0.0000178000000000, 0.0000355900000000, -0.0005154200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001964300000000, 0.0008060000000000, -0.0104456300000000 ] - [ -0.0002039500000000, -0.0000470600000000, -0.0002376600000000 ] - [ -0.0002040400000000, 0.0000331400000000, 0.0003237500000000 ] - [ -0.0002040300000000, 0.0000283900000000, 0.0001540800000000 ] - [ 0.0002039600000000, 0.0000126600000000, -0.0006000900000000 ] - [ 0.0002037700000000, 0.0000454800000000, -0.0002178600000000 ] - [ 0.0002037900000000, -0.0000223800000000, 0.0003005000000000 ] - [ 0.0002039500000000, -0.0000252400000000, 0.0001467900000000 ] - [ 0.0000329400000000, 0.0000494100000000, -0.0000099300000000 ] - [ 0.0004322100000000, 0.0000405700000000, 0.0000997500000000 ] - [ 0.0003742000000000, 0.0000495500000000, -0.0000090400000000 ] - [ -0.0000233800000000, 0.0000408700000000, 0.0001005100000000 ] - [ -0.0007293900000000, -0.0001525500000000, 0.0002831700000000 ] - [ 0.0000721000000000, -0.0000897900000000, 0.0002823400000000 ] - [ 0.0003197500000000, -0.0001524200000000, 0.0002828100000000 ] - [ -0.0004791100000000, -0.0000902400000000, 0.0002836700000000 ] - [ -0.0002434200000000, -0.0001063500000000, -0.0014509400000000 ] - [ -0.0002788200000000, -0.0001420800000000, -0.0012691200000000 ] - [ 0.0013745900000000, -0.0007559300000000, 0.0007438300000000 ] - [ -0.0001486700000000, -0.0001755600000000, -0.0011737100000000 ] - [ -0.0019505700000000, -0.0004665500000000, 0.0032339100000000 ] - [ -0.0003638400000000, 0.0000859800000000, 0.0011896500000000 ] - [ -0.0002690900000000, 0.0001545800000000, 0.0009118800000000 ] - [ -0.0002337700000000, 0.0001195300000000, 0.0010936500000000 ] - [ 0.0001140900000000, -0.0006446900000000, 0.0012261600000000 ] - [ 0.0002420100000000, -0.0001788100000000, 0.0012501100000000 ] - [ 0.0002480300000000, -0.0000210700000000, 0.0009484200000000 ] - [ 0.0002564600000000, -0.0001065000000000, 0.0011029000000000 ] - [ 0.0002647300000000, 0.0002401200000000, -0.0014138400000000 ] - [ 0.0002558500000000, 0.0001546400000000, -0.0012593000000000 ] - [ 0.0003973000000000, -0.0003799100000000, -0.0011374900000000 ] - [ 0.0002703400000000, 0.0000829100000000, -0.0011133100000000 ] - [ 0.0002075100000000, 0.0003342600000000, 0.0016142500000000 ] - [ 0.0003393300000000, -0.0000848100000000, 0.0014883700000000 ] - [ 0.0002839100000000, 0.0000325100000000, 0.0009869000000000 ] - [ 0.0002413300000000, 0.0000829200000000, 0.0010160400000000 ] - [ 0.0003051300000000, 0.0000737100000000, -0.0007464400000000 ] - [ 0.0001736900000000, -0.0003462700000000, -0.0008729800000000 ] - [ 0.0002286500000000, -0.0002289200000000, -0.0013763400000000 ] - [ 0.0002707000000000, -0.0001788500000000, -0.0013470600000000 ] - [ -0.0001857600000000, -0.0000355900000000, -0.0008025000000000 ] - [ 0.0012461200000000, -0.0004293900000000, 0.0013206900000000 ] - [ -0.0002743100000000, 0.0001879100000000, -0.0013582500000000 ] - [ -0.0002287400000000, 0.0002358100000000, -0.0014032300000000 ] - [ -0.0003266500000000, -0.0002963800000000, 0.0015579400000000 ] - [ -0.0016961500000000, -0.0007020500000000, 0.0036396500000000 ] - [ -0.0002376900000000, -0.0000735900000000, 0.0010044800000000 ] - [ -0.0002844400000000, -0.0000244100000000, 0.0009585100000000 ] - [ -0.0043764300000000, 0.0051835700000000, 0.0005181900000000 ] - [ -0.0043823900000000, 0.0053095600000000, 0.0002934600000000 ] - [ -0.0044740500000000, 0.0051396100000000, 0.0005590100000000 ] - [ -0.0040332200000000, 0.0050062300000000, 0.0001716600000000 ] - [ -0.0043831700000000, -0.0051906200000000, -0.0005464400000000 ] - [ -0.0048268000000000, -0.0053248100000000, -0.0009356500000000 ] - [ -0.0044818800000000, -0.0051464000000000, -0.0005884400000000 ] - [ -0.0044760900000000, -0.0050218900000000, -0.0008108800000000 ] - [ 0.0049115300000000, 0.0047156700000000, -0.0010976900000000 ] - [ 0.0043502700000000, 0.0051447600000000, -0.0005519900000000 ] - [ 0.0042896100000000, 0.0052949200000000, -0.0006361500000000 ] - [ 0.0045255100000000, 0.0051686600000000, -0.0006022200000000 ] - [ 0.0045705500000000, -0.0050341300000000, 0.0004708500000000 ] - [ 0.0043323900000000, -0.0051611800000000, 0.0005046400000000 ] - [ 0.0039469200000000, -0.0056137300000000, 0.0000095300000000 ] - [ 0.0045079300000000, -0.0051852300000000, 0.0005541900000000 ] - [ 0.0042301700000000, -0.0063012100000000, 0.0005898100000000 ] - [ 0.0045134300000000, -0.0051570500000000, -0.0003930300000000 ] - [ 0.0045481200000000, -0.0051289100000000, -0.0007499000000000 ] - [ 0.0044976500000000, -0.0051516900000000, -0.0006824400000000 ] - [ 0.0046324200000000, 0.0040297500000000, 0.0017044500000000 ] - [ 0.0043435700000000, 0.0051732200000000, 0.0007136100000000 ] - [ 0.0043090200000000, 0.0052011100000000, 0.0003560400000000 ] - [ 0.0043610900000000, 0.0051783000000000, 0.0004240100000000 ] - [ -0.0039435800000000, -0.0059823200000000, 0.0014998100000000 ] - [ -0.0046473000000000, -0.0052248800000000, 0.0009954900000000 ] - [ -0.0043092000000000, -0.0051974800000000, 0.0003542600000000 ] - [ -0.0043615200000000, -0.0051766500000000, 0.0004239400000000 ] - [ -0.0049174000000000, 0.0043466800000000, 0.0003806400000000 ] - [ -0.0042106100000000, 0.0051060000000000, -0.0001115700000000 ] - [ -0.0045473600000000, 0.0051328400000000, -0.0007516000000000 ] - [ -0.0044974700000000, 0.0051533000000000, -0.0006829000000000 ] - [ 0.0003728500000000, 0.0000895400000000, -0.0018220000000000 ] - [ 0.0001354300000000, 0.0017464800000000, -0.0030310200000000 ] - [ -0.0000223600000000, 0.0000558900000000, -0.0000828500000000 ] - [ 0.0000227700000000, -0.0000825500000000, -0.0000759800000000 ] - [ -0.0003679100000000, 0.0000922800000000, -0.0007040900000000 ] - [ -0.0001438400000000, 0.0017471100000000, -0.0019124900000000 ] - [ 0.0000212200000000, 0.0000577900000000, 0.0010265300000000 ] - [ -0.0000218100000000, -0.0000811300000000, 0.0010341200000000 ] - [ 0.0006987100000000, 0.0022496400000000, 0.0022624600000000 ] - [ 0.0000644400000000, 0.0001205100000000, 0.0004944400000000 ] - [ 0.0002277700000000, -0.0002705500000000, 0.0011662900000000 ] - [ -0.0000403000000000, -0.0000127300000000, 0.0007425000000000 ] - [ -0.0002305900000000, -0.0002738800000000, 0.0000580100000000 ] - [ 0.0000402300000000, -0.0000145400000000, -0.0003685500000000 ] - [ -0.0006976900000000, 0.0022381700000000, 0.0011432800000000 ] - [ -0.0000648300000000, 0.0001184000000000, -0.0006133100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000780100000000, -0.0000373700000000, 0.0000124900000000 ] - [ -0.0002987000000000, -0.0000109600000000, -0.0000228100000000 ] - [ 0.0008638900000000, 0.0000378900000000, 0.0016722600000000 ] - [ -0.0004840200000000, 0.0000284400000000, 0.0001072700000000 ] - [ 0.0003299100000000, 0.0000076600000000, -0.0000087600000000 ] - [ 0.0001135000000000, 0.0000058200000000, 0.0000005600000000 ] - [ 0.0005352600000000, 0.0000142600000000, -0.0001407600000000 ] - [ 0.0000090700000000, 0.0000102800000000, -0.0000141900000000 ] - [ 0.0000147900000000, -0.0000968800000000, -0.0000479300000000 ] - [ -0.0000857000000000, 0.0003001500000000, 0.0000823700000000 ] - [ 0.0001893300000000, -0.0000012700000000, 0.0000274200000000 ] - [ 0.0002101800000000, 0.0000034400000000, -0.0000148700000000 ] - [ 0.0015541000000000, -0.0000861600000000, 0.0014344900000000 ] - [ -0.0005918500000000, -0.0002304600000000, 0.0000706000000000 ] - [ -0.0001823800000000, 0.0000025400000000, 0.0000274800000000 ] - [ -0.0002304400000000, -0.0000014500000000, -0.0000183600000000 ] - [ -0.0175426700000000, 0.0188404900000000, 0.0073315100000000 ] - [ -0.0000467900000000, -0.0001680600000000, -0.0011662800000000 ] - [ -0.0002891500000000, -0.0001318600000000, -0.0011885800000000 ] - [ -0.0002236000000000, -0.0001436600000000, -0.0011891500000000 ] - [ -0.0005704500000000, 0.0000254000000000, 0.0013239300000000 ] - [ -0.0001506800000000, 0.0001650300000000, 0.0011894200000000 ] - [ -0.0003017100000000, 0.0001224400000000, 0.0011941500000000 ] - [ -0.0002120200000000, 0.0001514800000000, 0.0011830200000000 ] - [ 0.0000519000000000, -0.0002373600000000, 0.0011543000000000 ] - [ 0.0003423400000000, -0.0001450700000000, 0.0012241900000000 ] - [ 0.0002139000000000, -0.0001612600000000, 0.0012036900000000 ] - [ 0.0002907800000000, -0.0001183800000000, 0.0011730500000000 ] - [ 0.0001560000000000, -0.0018279500000000, -0.0013178600000000 ] - [ 0.0003926800000000, 0.0001206900000000, -0.0011823900000000 ] - [ 0.0002173800000000, 0.0001479900000000, -0.0012015800000000 ] - [ 0.0002825100000000, 0.0001327000000000, -0.0011898100000000 ] - [ 0.0002480800000000, 0.0001537100000000, 0.0012108500000000 ] - [ 0.0002860300000000, 0.0001121200000000, 0.0011482100000000 ] - [ 0.0003063600000000, 0.0004035200000000, 0.0010313400000000 ] - [ 0.0003765000000000, 0.0000213800000000, 0.0012547300000000 ] - [ 0.0002424400000000, -0.0001041600000000, -0.0011145900000000 ] - [ 0.0002791100000000, -0.0001489600000000, -0.0012458700000000 ] - [ 0.0002418000000000, -0.0001939300000000, -0.0012843100000000 ] - [ 0.0002790700000000, -0.0001242700000000, -0.0011485800000000 ] - [ -0.0002289700000000, 0.0000639900000000, -0.0010142900000000 ] - [ -0.0002416500000000, 0.0002155900000000, -0.0012787500000000 ] - [ -0.0002419600000000, 0.0001358600000000, -0.0012585100000000 ] - [ -0.0002291700000000, 0.0001385700000000, -0.0011067700000000 ] - [ -0.0002445800000000, -0.0001454300000000, 0.0012126600000000 ] - [ -0.0002448600000000, -0.0001005300000000, 0.0011388600000000 ] - [ 0.0012376900000000, -0.0000881400000000, 0.0003416000000000 ] - [ 0.0012757400000000, -0.0005087400000000, 0.0019252500000000 ] - [ -0.0040756400000000, 0.0052767300000000, 0.0004915200000000 ] - [ -0.0026906200000000, 0.0039077800000000, -0.0017230600000000 ] - [ -0.0043731800000000, 0.0051771000000000, 0.0005287600000000 ] - [ -0.0044888200000000, 0.0051634300000000, 0.0005815700000000 ] - [ -0.0041334000000000, -0.0052641400000000, -0.0004560700000000 ] - [ -0.0042943100000000, -0.0046205600000000, -0.0009420900000000 ] - [ -0.0043925900000000, -0.0051702900000000, -0.0005536500000000 ] - [ -0.0044680600000000, -0.0051706800000000, -0.0005616200000000 ] - [ 0.0041752000000000, 0.0046076500000000, -0.0003072400000000 ] - [ 0.0046470600000000, 0.0051417400000000, -0.0006184100000000 ] - [ 0.0043814000000000, 0.0051714900000000, -0.0005462600000000 ] - [ 0.0044734900000000, 0.0051675700000000, -0.0005693800000000 ] - [ 0.0045262100000000, -0.0035971000000000, 0.0024533700000000 ] - [ 0.0047645500000000, -0.0051225000000000, 0.0006740000000000 ] - [ 0.0043563100000000, -0.0051784500000000, 0.0005152400000000 ] - [ 0.0044831900000000, -0.0051632900000000, 0.0005799300000000 ] - [ 0.0044886600000000, -0.0051636200000000, -0.0007113600000000 ] - [ 0.0044505600000000, -0.0051649800000000, -0.0005397200000000 ] - [ 0.0043548700000000, -0.0052552500000000, -0.0003695800000000 ] - [ 0.0046285600000000, -0.0050694500000000, -0.0007305200000000 ] - [ 0.0043688100000000, 0.0051926900000000, 0.0004977900000000 ] - [ 0.0045048000000000, 0.0051472700000000, 0.0006244600000000 ] - [ 0.0044568100000000, 0.0051638100000000, 0.0006119100000000 ] - [ 0.0045145100000000, 0.0051394700000000, 0.0005286000000000 ] - [ -0.0045057400000000, -0.0051566400000000, 0.0006221600000000 ] - [ -0.0043501200000000, -0.0051759800000000, 0.0005025500000000 ] - [ -0.0042705800000000, -0.0053485700000000, 0.0003287900000000 ] - [ -0.0043202300000000, -0.0051522400000000, 0.0005694300000000 ] - [ -0.0044294100000000, 0.0051683100000000, -0.0005076600000000 ] - [ -0.0043651600000000, 0.0051791300000000, -0.0005666500000000 ] - [ -0.0045679300000000, 0.0052797300000000, -0.0009681100000000 ] - [ -0.0041439600000000, 0.0051422300000000, -0.0003613400000000 ] - [ 0.0000229600000000, 0.0000273400000000, -0.0007651000000000 ] - [ -0.0000543400000000, -0.0000871200000000, -0.0003663400000000 ] - [ -0.0000554600000000, 0.0000069700000000, -0.0003836200000000 ] - [ -0.0001379300000000, -0.0000786600000000, -0.0006766600000000 ] - [ -0.0000400000000000, -0.0000179000000000, 0.0004844800000000 ] - [ -0.0001800800000000, -0.0000373700000000, 0.0006862600000000 ] - [ -0.0004571800000000, -0.0006166700000000, 0.0015821600000000 ] - [ -0.0003453400000000, 0.0006441100000000, -0.0001082400000000 ] - [ 0.0010809300000000, 0.0002450100000000, 0.0004998400000000 ] - [ -0.0004624100000000, 0.0000166800000000, 0.0004673100000000 ] - [ 0.0001205600000000, 0.0000478600000000, 0.0005452100000000 ] - [ -0.0001193700000000, -0.0000361300000000, 0.0005685900000000 ] - [ 0.0096941200000000, -0.0168709400000000, -0.0114659200000000 ] - [ -0.0006251600000000, -0.0000341800000000, -0.0005836300000000 ] - [ 0.0001644800000000, -0.0000132200000000, -0.0005370000000000 ] - [ -0.0001320000000000, 0.0000027400000000, -0.0005453900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003296300000000, 0.0000374900000000, -0.0000131200000000 ] - [ -0.0001090700000000, 0.0000110800000000, 0.0000228200000000 ] - [ -0.0012809100000000, -0.0000341700000000, -0.0016517400000000 ] - [ 0.0000775600000000, -0.0000284900000000, -0.0001079700000000 ] - [ 0.0000769300000000, -0.0000076200000000, 0.0000080200000000 ] - [ 0.0002934900000000, -0.0000056400000000, -0.0000006200000000 ] - [ -0.0001309100000000, -0.0000155000000000, 0.0001424800000000 ] - [ 0.0003988000000000, -0.0000101700000000, 0.0000142900000000 ] - [ 0.0003902300000000, 0.0000952000000000, 0.0000496300000000 ] - [ 0.0004949400000000, -0.0003000800000000, -0.0000832100000000 ] - [ 0.0002176800000000, 0.0000013200000000, -0.0000282400000000 ] - [ 0.0001968000000000, -0.0000034200000000, 0.0000147000000000 ] - [ -0.0020386300000000, 0.0001095900000000, -0.0015085300000000 ] - [ 0.0001856100000000, 0.0002303600000000, -0.0000702000000000 ] - [ -0.0002256100000000, -0.0000023800000000, -0.0000282100000000 ] - [ -0.0001771100000000, 0.0000016000000000, 0.0000182600000000 ] - [ 0.0172981700000000, -0.0190766400000000, -0.0095994200000000 ] - [ -0.0004633600000000, -0.0001022600000000, -0.0012046400000000 ] - [ -0.0002206600000000, -0.0001371300000000, -0.0011803100000000 ] - [ -0.0002864500000000, -0.0001253600000000, -0.0011798100000000 ] - [ 0.0000619200000000, 0.0002430300000000, 0.0010474100000000 ] - [ -0.0003596800000000, 0.0001042500000000, 0.0011799000000000 ] - [ -0.0002079200000000, 0.0001468400000000, 0.0011755600000000 ] - [ -0.0002984500000000, 0.0001177400000000, 0.0011865900000000 ] - [ 0.0004575000000000, -0.0000314800000000, 0.0012151700000000 ] - [ 0.0001667500000000, -0.0001239800000000, 0.0011448500000000 ] - [ 0.0002954700000000, -0.0001076000000000, 0.0011652600000000 ] - [ 0.0002174000000000, -0.0001512100000000, 0.0011965800000000 ] - [ 0.0003468900000000, 0.0020957000000000, -0.0010463300000000 ] - [ 0.0001157500000000, 0.0001487200000000, -0.0011873900000000 ] - [ 0.0002915300000000, 0.0001215000000000, -0.0011673800000000 ] - [ 0.0002263400000000, 0.0001367100000000, -0.0011791800000000 ] - [ 0.0002608900000000, 0.0001160300000000, 0.0011589600000000 ] - [ 0.0002228000000000, 0.0001574800000000, 0.0012213700000000 ] - [ 0.0002023900000000, -0.0001363700000000, 0.0013380400000000 ] - [ 0.0001313600000000, 0.0002475500000000, 0.0011138300000000 ] - [ 0.0002674100000000, -0.0001636800000000, -0.0012543500000000 ] - [ 0.0002296200000000, -0.0001198500000000, -0.0011231800000000 ] - [ 0.0002666800000000, -0.0000731000000000, -0.0010824700000000 ] - [ 0.0002294800000000, -0.0001449300000000, -0.0012213400000000 ] - [ -0.0002805200000000, 0.0002066600000000, -0.0013566700000000 ] - [ -0.0002683600000000, 0.0000526300000000, -0.0010896300000000 ] - [ -0.0002685100000000, 0.0001330300000000, -0.0011092800000000 ] - [ -0.0002810600000000, 0.0001305200000000, -0.0012625700000000 ] - [ -0.0002647800000000, -0.0001242600000000, 0.0011570300000000 ] - [ -0.0002652100000000, -0.0001685300000000, 0.0012306300000000 ] - [ -0.0017856300000000, -0.0001792300000000, 0.0020426700000000 ] - [ -0.0017486600000000, 0.0002379600000000, 0.0004557900000000 ] - [ -0.0047833800000000, 0.0050577900000000, 0.0006176400000000 ] - [ -0.0061554600000000, 0.0064241600000000, 0.0028135100000000 ] - [ -0.0044858000000000, 0.0051578600000000, 0.0005818900000000 ] - [ -0.0043697800000000, 0.0051717500000000, 0.0005286400000000 ] - [ -0.0047268500000000, -0.0050701000000000, -0.0006548700000000 ] - [ -0.0045569200000000, -0.0057047600000000, -0.0001708800000000 ] - [ -0.0044660400000000, -0.0051647700000000, -0.0005561600000000 ] - [ -0.0043900900000000, -0.0051643700000000, -0.0005482700000000 ] - [ 0.0046855900000000, 0.0057319800000000, -0.0008067200000000 ] - [ 0.0042095900000000, 0.0051935600000000, -0.0004916800000000 ] - [ 0.0044767500000000, 0.0051634700000000, -0.0005636000000000 ] - [ 0.0043838600000000, 0.0051675900000000, -0.0005407400000000 ] - [ 0.0043508300000000, -0.0067329000000000, -0.0013358300000000 ] - [ 0.0040910300000000, -0.0052126200000000, 0.0004357100000000 ] - [ 0.0045020400000000, -0.0051563100000000, 0.0005959600000000 ] - [ 0.0043742300000000, -0.0051715900000000, 0.0005304500000000 ] - [ 0.0043689300000000, -0.0051711600000000, -0.0003983000000000 ] - [ 0.0044077300000000, -0.0051700800000000, -0.0005705300000000 ] - [ 0.0045016400000000, -0.0050796400000000, -0.0007410300000000 ] - [ 0.0042285700000000, -0.0052662100000000, -0.0003790400000000 ] - [ 0.0044893100000000, 0.0051424100000000, 0.0006129600000000 ] - [ 0.0043537900000000, 0.0051881200000000, 0.0004860300000000 ] - [ 0.0043988400000000, 0.0051715400000000, 0.0004964500000000 ] - [ 0.0043417000000000, 0.0051962500000000, 0.0005817300000000 ] - [ -0.0043523900000000, -0.0051780800000000, 0.0004883600000000 ] - [ -0.0045091900000000, -0.0051589700000000, 0.0006081600000000 ] - [ -0.0045959200000000, -0.0049817200000000, 0.0007882700000000 ] - [ -0.0045397100000000, -0.0051823100000000, 0.0005411300000000 ] - [ -0.0044282100000000, 0.0051669000000000, -0.0006017400000000 ] - [ -0.0044934200000000, 0.0051560100000000, -0.0005435800000000 ] - [ -0.0042882200000000, 0.0050541600000000, -0.0001400400000000 ] - [ -0.0047144900000000, 0.0051923100000000, -0.0007483800000000 ] - [ -0.0000199200000000, -0.0000313500000000, -0.0003422900000000 ] - [ 0.0000600300000000, 0.0000856900000000, -0.0007416700000000 ] - [ 0.0000670200000000, -0.0000080800000000, -0.0007268400000000 ] - [ 0.0001461300000000, 0.0000762500000000, -0.0004298600000000 ] - [ 0.0000324600000000, 0.0000199800000000, 0.0006211700000000 ] - [ 0.0001748300000000, 0.0000394000000000, 0.0004204400000000 ] - [ 0.0004515600000000, 0.0006231200000000, -0.0004792900000000 ] - [ 0.0003431500000000, -0.0006387800000000, 0.0012156100000000 ] - [ -0.0010935200000000, -0.0002393000000000, 0.0006067000000000 ] - [ 0.0004585900000000, -0.0000148500000000, 0.0006408200000000 ] - [ -0.0001274000000000, -0.0000461200000000, 0.0005612200000000 ] - [ 0.0001141600000000, 0.0000386300000000, 0.0005376100000000 ] - [ -0.0098534100000000, 0.0167756700000000, 0.0102916600000000 ] - [ 0.0006313000000000, 0.0000331400000000, -0.0005214700000000 ] - [ -0.0001603300000000, 0.0000111300000000, -0.0005708400000000 ] - [ 0.0001375100000000, -0.0000047100000000, -0.0005625000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002347100000000, 0.0000786100000000, 0.0000239200000000 ] - [ -0.0002053300000000, 0.0000109200000000, -0.0000107900000000 ] - [ -0.0007028400000000, -0.0000562000000000, -0.0006141100000000 ] - [ -0.0000588700000000, -0.0000105100000000, -0.0000442500000000 ] - [ 0.0002255300000000, -0.0000592200000000, -0.0001090100000000 ] - [ 0.0002120100000000, -0.0000057800000000, -0.0000237600000000 ] - [ -0.0000629700000000, -0.0002262400000000, 0.0005118000000000 ] - [ 0.0002837900000000, -0.0000218400000000, 0.0000480800000000 ] - [ -0.0000777100000000, -0.0004201200000000, 0.0002038800000000 ] - [ 0.0006806300000000, -0.0004349500000000, -0.0002146000000000 ] - [ 0.0002201500000000, -0.0000138500000000, -0.0000980400000000 ] - [ 0.0001951600000000, -0.0000125200000000, -0.0000479500000000 ] - [ 0.0000922900000000, 0.0004878900000000, 0.0005665100000000 ] - [ -0.0001196700000000, 0.0002486400000000, 0.0001659000000000 ] - [ -0.0001931700000000, 0.0000197700000000, -0.0001054200000000 ] - [ -0.0002026600000000, 0.0000154700000000, -0.0000570100000000 ] - [ 0.0183540400000000, -0.0545533600000000, -0.0361573700000000 ] - [ -0.0002858700000000, -0.0002151800000000, -0.0013250900000000 ] - [ -0.0002501400000000, -0.0001136800000000, -0.0011046000000000 ] - [ -0.0002620800000000, -0.0001156700000000, -0.0011350700000000 ] - [ -0.0001449700000000, 0.0002448300000000, 0.0005349300000000 ] - [ -0.0002833800000000, 0.0000965600000000, 0.0011312600000000 ] - [ -0.0002409700000000, 0.0002211100000000, 0.0013425600000000 ] - [ -0.0002699300000000, 0.0001467400000000, 0.0012288800000000 ] - [ 0.0003554300000000, 0.0003216600000000, 0.0010129600000000 ] - [ 0.0002633600000000, -0.0000611800000000, 0.0011102800000000 ] - [ 0.0002793000000000, -0.0001118700000000, 0.0012128400000000 ] - [ 0.0002359800000000, -0.0001528400000000, 0.0012284900000000 ] - [ -0.0016917300000000, 0.0043444300000000, -0.0009014600000000 ] - [ 0.0002387900000000, 0.0001545700000000, -0.0012694700000000 ] - [ 0.0002659800000000, 0.0001106200000000, -0.0011128800000000 ] - [ 0.0002507100000000, 0.0001126200000000, -0.0011283200000000 ] - [ 0.0002714200000000, 0.0001807700000000, 0.0012699500000000 ] - [ 0.0002301400000000, 0.0001626400000000, 0.0012438900000000 ] - [ 0.0005223200000000, 0.0000227600000000, 0.0008379800000000 ] - [ 0.0001397700000000, -0.0000163600000000, 0.0009871400000000 ] - [ 0.0003133500000000, 0.0000770800000000, -0.0010856100000000 ] - [ 0.0002422700000000, -0.0001043500000000, -0.0011464300000000 ] - [ 0.0002224600000000, 0.0000782800000000, -0.0009700300000000 ] - [ 0.0002671300000000, -0.0001044000000000, -0.0011728100000000 ] - [ -0.0002568400000000, 0.0002236500000000, -0.0012748200000000 ] - [ -0.0002544000000000, 0.0000967000000000, -0.0011775600000000 ] - [ -0.0003345500000000, 0.0000969300000000, -0.0010768700000000 ] - [ -0.0001816900000000, 0.0002230600000000, -0.0011821400000000 ] - [ -0.0002185800000000, -0.0001783700000000, 0.0012586100000000 ] - [ -0.0002635800000000, -0.0001781600000000, 0.0012499900000000 ] - [ -0.0006209500000000, -0.0005601100000000, 0.0014614500000000 ] - [ -0.0002111100000000, -0.0005572600000000, 0.0011693600000000 ] - [ -0.0043773100000000, 0.0051072200000000, 0.0004369500000000 ] - [ -0.0053864600000000, 0.0055306100000000, 0.0014982500000000 ] - [ -0.0044787800000000, 0.0051530800000000, 0.0006092900000000 ] - [ -0.0044289700000000, 0.0051586100000000, 0.0005904100000000 ] - [ -0.0045846100000000, -0.0050822300000000, -0.0006686500000000 ] - [ -0.0036935100000000, -0.0040535700000000, -0.0010513700000000 ] - [ -0.0044212300000000, -0.0051688400000000, -0.0005090500000000 ] - [ -0.0043804700000000, -0.0051614800000000, -0.0005004800000000 ] - [ 0.0041510500000000, 0.0067088900000000, -0.0010887900000000 ] - [ 0.0044133300000000, 0.0051851600000000, -0.0006021200000000 ] - [ 0.0044041200000000, 0.0051897900000000, -0.0004892300000000 ] - [ 0.0043978400000000, 0.0051727700000000, -0.0005153500000000 ] - [ 0.0065487500000000, -0.0028970100000000, 0.0042114100000000 ] - [ 0.0042644300000000, -0.0052086000000000, 0.0004392700000000 ] - [ 0.0044914400000000, -0.0051541800000000, 0.0006266700000000 ] - [ 0.0044344200000000, -0.0051634200000000, 0.0005866700000000 ] - [ 0.0043412100000000, -0.0051839300000000, -0.0004123500000000 ] - [ 0.0044702800000000, -0.0051655700000000, -0.0005238300000000 ] - [ 0.0044281500000000, -0.0053408400000000, -0.0006364800000000 ] - [ 0.0043512700000000, -0.0052872100000000, -0.0005093500000000 ] - [ 0.0044539100000000, 0.0051640000000000, 0.0005965300000000 ] - [ 0.0044870800000000, 0.0051949000000000, 0.0006005700000000 ] - [ 0.0043777900000000, 0.0053331600000000, 0.0004493200000000 ] - [ 0.0042282800000000, 0.0052406300000000, 0.0005195600000000 ] - [ -0.0044979600000000, -0.0050930900000000, 0.0006065000000000 ] - [ -0.0044678300000000, -0.0051563500000000, 0.0005892900000000 ] - [ -0.0050915100000000, -0.0044369600000000, 0.0012598800000000 ] - [ -0.0044500200000000, -0.0051436800000000, 0.0005525500000000 ] - [ -0.0043238300000000, 0.0051521300000000, -0.0003635000000000 ] - [ -0.0044573200000000, 0.0051572400000000, -0.0005297000000000 ] - [ -0.0044892400000000, 0.0048450500000000, -0.0006896000000000 ] - [ -0.0044428700000000, 0.0051014100000000, -0.0005617100000000 ] - [ -0.0000670800000000, -0.0003158400000000, -0.0006914100000000 ] - [ 0.0000312600000000, 0.0000002100000000, -0.0006428800000000 ] - [ 0.0005805900000000, -0.0001065500000000, -0.0009388000000000 ] - [ 0.0000289900000000, -0.0000468400000000, -0.0005118300000000 ] - [ -0.0002090000000000, -0.0000422300000000, 0.0003279000000000 ] - [ 0.0001506300000000, 0.0000495800000000, 0.0003699300000000 ] - [ -0.0000189700000000, 0.0010769300000000, 0.0006919200000000 ] - [ 0.0001249900000000, 0.0005475800000000, 0.0006729400000000 ] - [ -0.0005203900000000, -0.0016026900000000, 0.0018853900000000 ] - [ 0.0001438900000000, -0.0000471500000000, 0.0007990800000000 ] - [ -0.0000869800000000, -0.0001219500000000, 0.0003665100000000 ] - [ 0.0000351600000000, 0.0000062800000000, 0.0004342700000000 ] - [ -0.0172883800000000, 0.0453149700000000, 0.0290668500000000 ] - [ 0.0001081100000000, 0.0000884000000000, -0.0002025900000000 ] - [ -0.0000629500000000, 0.0000025400000000, -0.0007221300000000 ] - [ 0.0000454000000000, 0.0000068200000000, -0.0006818700000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001723500000000, -0.0000773900000000, -0.0000239100000000 ] - [ -0.0002016100000000, -0.0000100200000000, 0.0000107800000000 ] - [ 0.0002930500000000, 0.0000635500000000, 0.0006083800000000 ] - [ -0.0003486800000000, 0.0000124500000000, 0.0000453500000000 ] - [ 0.0001809000000000, 0.0000599800000000, 0.0001095400000000 ] - [ 0.0001945600000000, 0.0000069000000000, 0.0000238100000000 ] - [ 0.0004706400000000, 0.0002233500000000, -0.0005131700000000 ] - [ 0.0001227100000000, 0.0000221800000000, -0.0000482600000000 ] - [ 0.0004857700000000, 0.0004193600000000, -0.0002043700000000 ] - [ -0.0002759200000000, 0.0004331300000000, 0.0002166800000000 ] - [ 0.0001867100000000, 0.0000147600000000, 0.0000977600000000 ] - [ 0.0002115900000000, 0.0000133500000000, 0.0000477400000000 ] - [ -0.0004966700000000, -0.0004823000000000, -0.0005645100000000 ] - [ -0.0002870900000000, -0.0002453500000000, -0.0001662200000000 ] - [ -0.0002138300000000, -0.0000185900000000, 0.0001053500000000 ] - [ -0.0002041900000000, -0.0000143100000000, 0.0000569400000000 ] - [ -0.0195792700000000, 0.0555685300000000, 0.0351174400000000 ] - [ -0.0002249600000000, -0.0000502600000000, -0.0010420100000000 ] - [ -0.0002614800000000, -0.0001502100000000, -0.0012618400000000 ] - [ -0.0002497200000000, -0.0001482700000000, -0.0012310900000000 ] - [ -0.0003676900000000, 0.0000187400000000, 0.0018298600000000 ] - [ -0.0002283100000000, 0.0001689800000000, 0.0012350300000000 ] - [ -0.0002709200000000, 0.0000445500000000, 0.0010239900000000 ] - [ -0.0002420500000000, 0.0001186100000000, 0.0011371800000000 ] - [ 0.0001560200000000, -0.0005840200000000, 0.0013507600000000 ] - [ 0.0002485000000000, -0.0002029600000000, 0.0012562700000000 ] - [ 0.0002324200000000, -0.0001513100000000, 0.0011528400000000 ] - [ 0.0002750100000000, -0.0001114000000000, 0.0011378400000000 ] - [ 0.0022381100000000, -0.0041498500000000, -0.0014559400000000 ] - [ 0.0002729100000000, 0.0001114900000000, -0.0010966500000000 ] - [ 0.0002452800000000, 0.0001557200000000, -0.0012535700000000 ] - [ 0.0002606500000000, 0.0001534400000000, -0.0012379200000000 ] - [ 0.0002399400000000, 0.0000848800000000, 0.0010960700000000 ] - [ 0.0002812900000000, 0.0001037800000000, 0.0011225900000000 ] - [ -0.0000119100000000, 0.0002442200000000, 0.0015291800000000 ] - [ 0.0003716300000000, 0.0002842000000000, 0.0013801700000000 ] - [ 0.0001985300000000, -0.0003403800000000, -0.0012807600000000 ] - [ 0.0002693700000000, -0.0001592100000000, -0.0012201900000000 ] - [ 0.0002884700000000, -0.0003384900000000, -0.0013927600000000 ] - [ 0.0002449200000000, -0.0001590500000000, -0.0011933000000000 ] - [ -0.0002545900000000, 0.0000419900000000, -0.0010906800000000 ] - [ -0.0002574000000000, 0.0001675700000000, -0.0011878700000000 ] - [ -0.0001779300000000, 0.0001673800000000, -0.0012882100000000 ] - [ -0.0003299100000000, 0.0000412400000000, -0.0011828400000000 ] - [ -0.0002928400000000, -0.0000856700000000, 0.0011074900000000 ] - [ -0.0002482300000000, -0.0000853700000000, 0.0011159400000000 ] - [ 0.0001188000000000, 0.0002933700000000, 0.0009017800000000 ] - [ -0.0003076300000000, 0.0002961200000000, 0.0011934200000000 ] - [ -0.0044823400000000, 0.0052239600000000, 0.0006728900000000 ] - [ -0.0034760600000000, 0.0048009000000000, -0.0003925800000000 ] - [ -0.0043819600000000, 0.0051776000000000, 0.0005006000000000 ] - [ -0.0044325200000000, 0.0051721000000000, 0.0005197000000000 ] - [ -0.0042752900000000, -0.0052471600000000, -0.0004411200000000 ] - [ -0.0051525000000000, -0.0062649900000000, -0.0000678200000000 ] - [ -0.0044396600000000, -0.0051600000000000, -0.0006009200000000 ] - [ -0.0044801700000000, -0.0051674700000000, -0.0006092700000000 ] - [ 0.0046964000000000, 0.0036519000000000, -0.0000329400000000 ] - [ 0.0044487100000000, 0.0051453600000000, -0.0005087600000000 ] - [ 0.0044571900000000, 0.0051406100000000, -0.0006213300000000 ] - [ 0.0044631300000000, 0.0051577400000000, -0.0005951500000000 ] - [ 0.0022848100000000, -0.0074460800000000, -0.0031465600000000 ] - [ 0.0045954500000000, -0.0051199200000000, 0.0006705000000000 ] - [ 0.0043690600000000, -0.0051745000000000, 0.0004833100000000 ] - [ 0.0044264900000000, -0.0051651100000000, 0.0005236600000000 ] - [ 0.0045204100000000, -0.0051442500000000, -0.0006975500000000 ] - [ 0.0043908600000000, -0.0051630800000000, -0.0005864400000000 ] - [ 0.0044305600000000, -0.0049869800000000, -0.0004734900000000 ] - [ 0.0045117300000000, -0.0050406700000000, -0.0006015600000000 ] - [ 0.0044077700000000, 0.0051663400000000, 0.0005140600000000 ] - [ 0.0043746600000000, 0.0051356700000000, 0.0005096900000000 ] - [ 0.0044851500000000, 0.0049965100000000, 0.0006621300000000 ] - [ 0.0046301300000000, 0.0050903500000000, 0.0005898900000000 ] - [ -0.0043626000000000, -0.0052357100000000, 0.0005034600000000 ] - [ -0.0043938500000000, -0.0051725000000000, 0.0005212300000000 ] - [ -0.0037826700000000, -0.0058769300000000, -0.0001313300000000 ] - [ -0.0044106900000000, -0.0051853200000000, 0.0005578300000000 ] - [ -0.0045370500000000, 0.0051786200000000, -0.0007468300000000 ] - [ -0.0044030500000000, 0.0051736100000000, -0.0005803600000000 ] - [ -0.0043667200000000, 0.0054896400000000, -0.0004242600000000 ] - [ -0.0044186800000000, 0.0052297200000000, -0.0005489900000000 ] - [ 0.0000724900000000, 0.0003156500000000, -0.0004170000000000 ] - [ -0.0000259500000000, -0.0000005900000000, -0.0004660100000000 ] - [ -0.0005675600000000, 0.0001076400000000, -0.0001740900000000 ] - [ -0.0000269800000000, 0.0000474300000000, -0.0005995600000000 ] - [ 0.0002035800000000, 0.0000452700000000, 0.0007809600000000 ] - [ -0.0001558300000000, -0.0000466500000000, 0.0007387600000000 ] - [ -0.0000000800000000, -0.0010829600000000, 0.0004215500000000 ] - [ -0.0001286200000000, -0.0005491400000000, 0.0004359800000000 ] - [ 0.0005139800000000, 0.0016029800000000, -0.0007625200000000 ] - [ -0.0001501400000000, 0.0000506500000000, 0.0003098900000000 ] - [ 0.0000810600000000, 0.0001251600000000, 0.0007418300000000 ] - [ -0.0000405500000000, -0.0000030500000000, 0.0006743300000000 ] - [ 0.0180201800000000, -0.0466606800000000, -0.0314613100000000 ] - [ -0.0001034000000000, -0.0000896500000000, -0.0009057500000000 ] - [ 0.0000686800000000, -0.0000034900000000, -0.0003861700000000 ] - [ -0.0000401600000000, -0.0000079400000000, -0.0004267300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001350600000000, -0.0000011800000000, -0.0002703500000000 ] - [ -0.0002571900000000, -0.0000133200000000, -0.0000874800000000 ] - [ 0.0008182600000000, 0.0000496900000000, 0.0020477900000000 ] - [ -0.0000979100000000, -0.0000295600000000, 0.0000083500000000 ] - [ 0.0002503200000000, -0.0000238700000000, -0.0002331200000000 ] - [ 0.0002009300000000, 0.0000103900000000, -0.0000783300000000 ] - [ 0.0001065900000000, 0.0002232400000000, 0.0000466300000000 ] - [ 0.0002139400000000, 0.0000119100000000, 0.0000688500000000 ] - [ -0.0002063900000000, -0.0003462800000000, 0.0004334000000000 ] - [ 0.0004338800000000, -0.0003407600000000, 0.0003065600000000 ] - [ 0.0002365900000000, -0.0000185200000000, -0.0001950300000000 ] - [ 0.0001741200000000, -0.0000218400000000, -0.0001657800000000 ] - [ 0.0014884700000000, 0.0001105100000000, 0.0024599900000000 ] - [ 0.0000446800000000, 0.0002177700000000, 0.0003777800000000 ] - [ -0.0001576900000000, 0.0000192300000000, -0.0002227200000000 ] - [ -0.0002290600000000, 0.0000289600000000, -0.0001774000000000 ] - [ 0.0080759900000000, -0.0353784200000000, -0.0367388800000000 ] - [ -0.0002347000000000, -0.0002742600000000, -0.0014888500000000 ] - [ -0.0002577800000000, -0.0000527600000000, -0.0009780500000000 ] - [ -0.0002584300000000, -0.0000835900000000, -0.0010517000000000 ] - [ -0.0003926100000000, -0.0005129100000000, 0.0016148400000000 ] - [ -0.0002585500000000, 0.0000799000000000, 0.0010931500000000 ] - [ -0.0002631700000000, 0.0002918800000000, 0.0014809600000000 ] - [ -0.0002520300000000, 0.0001776500000000, 0.0012912800000000 ] - [ 0.0002228300000000, 0.0000375400000000, 0.0009715600000000 ] - [ 0.0002935800000000, -0.0000585100000000, 0.0010931700000000 ] - [ 0.0002727800000000, -0.0001610600000000, 0.0013289700000000 ] - [ 0.0002415500000000, -0.0001769800000000, 0.0012880000000000 ] - [ 0.0003844700000000, -0.0001333600000000, -0.0017854400000000 ] - [ 0.0002511200000000, 0.0002185000000000, -0.0014350100000000 ] - [ 0.0002706900000000, 0.0000618000000000, -0.0009954400000000 ] - [ 0.0002587500000000, 0.0000773000000000, -0.0010464700000000 ] - [ 0.0002795100000000, 0.0002188600000000, 0.0013758800000000 ] - [ 0.0002170800000000, 0.0001928100000000, 0.0013235300000000 ] - [ 0.0001005900000000, -0.0002142800000000, 0.0008301000000000 ] - [ 0.0003236500000000, -0.0000645900000000, 0.0009576900000000 ] - [ 0.0003551900000000, 0.0000805300000000, -0.0010127700000000 ] - [ 0.0002170400000000, -0.0001210500000000, -0.0011249800000000 ] - [ 0.0001830600000000, -0.0000335100000000, -0.0010129600000000 ] - [ 0.0003149500000000, -0.0000948700000000, -0.0011257100000000 ] - [ -0.0001755300000000, 0.0001314700000000, -0.0010696400000000 ] - [ -0.0003285200000000, 0.0000254900000000, -0.0010944800000000 ] - [ -0.0003485700000000, 0.0001268500000000, -0.0010950000000000 ] - [ -0.0000813400000000, 0.0002247400000000, -0.0010699000000000 ] - [ -0.0002076800000000, -0.0001987800000000, 0.0013483300000000 ] - [ -0.0002816900000000, -0.0002071200000000, 0.0013482500000000 ] - [ -0.0009885800000000, -0.0001201700000000, 0.0011488300000000 ] - [ 0.0005970900000000, -0.0004113200000000, 0.0011487800000000 ] - [ -0.0041496400000000, 0.0052139700000000, 0.0002897300000000 ] - [ -0.0069383300000000, 0.0066508400000000, 0.0019337100000000 ] - [ -0.0045133100000000, 0.0051433000000000, 0.0006727900000000 ] - [ -0.0044853200000000, 0.0051450000000000, 0.0006890700000000 ] - [ -0.0044254100000000, -0.0051649300000000, -0.0006755700000000 ] - [ -0.0048247100000000, -0.0053815500000000, -0.0008751900000000 ] - [ -0.0043800200000000, -0.0051780600000000, -0.0004450200000000 ] - [ -0.0043219100000000, -0.0051744300000000, -0.0004029500000000 ] - [ 0.0046566700000000, 0.0050902100000000, -0.0010491700000000 ] - [ 0.0044747400000000, 0.0051561200000000, -0.0006596000000000 ] - [ 0.0043196600000000, 0.0052137100000000, -0.0003826500000000 ] - [ 0.0043782500000000, 0.0051810000000000, -0.0004548400000000 ] - [ 0.0069954100000000, -0.0011801900000000, 0.0038112200000000 ] - [ 0.0042190800000000, -0.0052088100000000, 0.0003136200000000 ] - [ 0.0045487300000000, -0.0051403900000000, 0.0007352200000000 ] - [ 0.0044883600000000, -0.0051524100000000, 0.0006585300000000 ] - [ 0.0042536500000000, -0.0051936600000000, -0.0003206800000000 ] - [ 0.0044828700000000, -0.0051608100000000, -0.0004776100000000 ] - [ 0.0047245600000000, -0.0053512600000000, -0.0005621400000000 ] - [ 0.0041790800000000, -0.0052490500000000, -0.0005193900000000 ] - [ 0.0044489600000000, 0.0051341500000000, 0.0006595000000000 ] - [ 0.0045925900000000, 0.0051576700000000, 0.0006982200000000 ] - [ 0.0045931900000000, 0.0053083600000000, 0.0005646600000000 ] - [ 0.0042160900000000, 0.0052131900000000, 0.0004969200000000 ] - [ -0.0044978200000000, -0.0051204200000000, 0.0007386500000000 ] - [ -0.0045187600000000, -0.0051586400000000, 0.0006440000000000 ] - [ -0.0049709900000000, -0.0046864300000000, 0.0009840900000000 ] - [ -0.0043235100000000, -0.0051518600000000, 0.0005192600000000 ] - [ -0.0042298800000000, 0.0051930100000000, -0.0003053300000000 ] - [ -0.0044583600000000, 0.0051639000000000, -0.0004854100000000 ] - [ -0.0052459900000000, 0.0046382400000000, 0.0001857300000000 ] - [ -0.0042736400000000, 0.0051271200000000, -0.0005139100000000 ] - [ -0.0002056000000000, -0.0001939900000000, -0.0009836800000000 ] - [ 0.0001279000000000, 0.0001145600000000, -0.0008197100000000 ] - [ 0.0005286100000000, -0.0000682300000000, -0.0007846700000000 ] - [ -0.0002895500000000, -0.0000966600000000, -0.0006191500000000 ] - [ -0.0003018600000000, -0.0000648500000000, 0.0000912600000000 ] - [ 0.0002455900000000, 0.0000546200000000, 0.0001575100000000 ] - [ 0.0013842100000000, 0.0007536700000000, 0.0006910000000000 ] - [ -0.0005375000000000, 0.0005603800000000, 0.0006167900000000 ] - [ 0.0001248200000000, 0.0006288500000000, 0.0017624500000000 ] - [ -0.0000363800000000, -0.0000189700000000, 0.0008420400000000 ] - [ -0.0000610900000000, -0.0001483600000000, 0.0000681500000000 ] - [ 0.0000048300000000, -0.0000009700000000, 0.0002614900000000 ] - [ -0.0113246400000000, 0.0298124600000000, 0.0240873300000000 ] - [ -0.0000496100000000, 0.0000738300000000, 0.0002350900000000 ] - [ -0.0000617700000000, -0.0000177500000000, -0.0010168300000000 ] - [ 0.0000225300000000, 0.0000103700000000, -0.0008917200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002722900000000, 0.0000014400000000, 0.0002686200000000 ] - [ -0.0001501300000000, 0.0000132200000000, 0.0000864200000000 ] - [ -0.0011678900000000, -0.0000216400000000, -0.0019303700000000 ] - [ -0.0003087200000000, 0.0000299600000000, -0.0000078000000000 ] - [ 0.0001561000000000, 0.0000241100000000, 0.0002313700000000 ] - [ 0.0002059200000000, -0.0000099000000000, 0.0000773000000000 ] - [ 0.0002985400000000, -0.0002228400000000, -0.0000427700000000 ] - [ 0.0001935300000000, -0.0000119100000000, -0.0000685800000000 ] - [ 0.0006118500000000, 0.0003471300000000, -0.0004342700000000 ] - [ -0.0000232200000000, 0.0003412800000000, -0.0003086800000000 ] - [ 0.0001708300000000, 0.0000187300000000, 0.0001935600000000 ] - [ 0.0002324400000000, 0.0000218500000000, 0.0001645900000000 ] - [ -0.0019673700000000, -0.0000954900000000, -0.0025000900000000 ] - [ -0.0004499800000000, -0.0002182800000000, -0.0003779100000000 ] - [ -0.0002489100000000, -0.0000190000000000, 0.0002208700000000 ] - [ -0.0001783200000000, -0.0000285100000000, 0.0001761800000000 ] - [ -0.0088641700000000, 0.0358830700000000, 0.0346046900000000 ] - [ -0.0002768200000000, 0.0000087200000000, -0.0008790300000000 ] - [ -0.0002541300000000, -0.0002101900000000, -0.0013866200000000 ] - [ -0.0002538300000000, -0.0001798100000000, -0.0013132100000000 ] - [ -0.0001198200000000, 0.0007834600000000, 0.0007386100000000 ] - [ -0.0002535500000000, 0.0001839900000000, 0.0012719400000000 ] - [ -0.0002491700000000, -0.0000265100000000, 0.0008864400000000 ] - [ -0.0002603100000000, 0.0000859100000000, 0.0010736200000000 ] - [ 0.0002885100000000, -0.0003012600000000, 0.0013947400000000 ] - [ 0.0002185300000000, -0.0002054500000000, 0.0012721600000000 ] - [ 0.0002395400000000, -0.0001014400000000, 0.0010352900000000 ] - [ 0.0002695600000000, -0.0000870300000000, 0.0010770500000000 ] - [ 0.0001185700000000, 0.0004184900000000, -0.0005856600000000 ] - [ 0.0002608800000000, 0.0000453900000000, -0.0009312000000000 ] - [ 0.0002411700000000, 0.0002019600000000, -0.0013693300000000 ] - [ 0.0002528100000000, 0.0001865700000000, -0.0013185600000000 ] - [ 0.0002323900000000, 0.0000450200000000, 0.0009898200000000 ] - [ 0.0002946900000000, 0.0000715500000000, 0.0010417400000000 ] - [ 0.0004119300000000, 0.0004763600000000, 0.0015303700000000 ] - [ 0.0001872700000000, 0.0003281700000000, 0.0014052600000000 ] - [ 0.0001574400000000, -0.0003429000000000, -0.0013514600000000 ] - [ 0.0002944000000000, -0.0001419000000000, -0.0012399700000000 ] - [ 0.0003279700000000, -0.0002279800000000, -0.0013510800000000 ] - [ 0.0001972200000000, -0.0001683600000000, -0.0012404400000000 ] - [ -0.0003360600000000, 0.0001319000000000, -0.0012947000000000 ] - [ -0.0001837800000000, 0.0002365200000000, -0.0012694800000000 ] - [ -0.0001647000000000, 0.0001364800000000, -0.0012696400000000 ] - [ -0.0004284800000000, 0.0000399900000000, -0.0012947600000000 ] - [ -0.0003039400000000, -0.0000652700000000, 0.0010171200000000 ] - [ -0.0002305000000000, -0.0000563200000000, 0.0010169100000000 ] - [ 0.0004753900000000, -0.0001442100000000, 0.0012109900000000 ] - [ -0.0011082400000000, 0.0001486700000000, 0.0012106100000000 ] - [ -0.0047079700000000, 0.0051164500000000, 0.0008171900000000 ] - [ -0.0018961000000000, 0.0036714100000000, -0.0008386400000000 ] - [ -0.0043470000000000, 0.0051865600000000, 0.0004356700000000 ] - [ -0.0043750100000000, 0.0051849500000000, 0.0004196000000000 ] - [ -0.0044332500000000, -0.0051651800000000, -0.0004329900000000 ] - [ -0.0040373200000000, -0.0049482000000000, -0.0002313900000000 ] - [ -0.0044798800000000, -0.0051517800000000, -0.0006634800000000 ] - [ -0.0045368800000000, -0.0051554400000000, -0.0007048800000000 ] - [ 0.0042043100000000, 0.0052318200000000, -0.0000558400000000 ] - [ 0.0043848200000000, 0.0051741000000000, -0.0004496600000000 ] - [ 0.0045401700000000, 0.0051165200000000, -0.0007256100000000 ] - [ 0.0044813600000000, 0.0051490000000000, -0.0006541500000000 ] - [ 0.0018307200000000, -0.0091922300000000, -0.0027348400000000 ] - [ 0.0046392500000000, -0.0051210300000000, 0.0007939800000000 ] - [ 0.0043117600000000, -0.0051891500000000, 0.0003741400000000 ] - [ 0.0043713600000000, -0.0051771900000000, 0.0004500900000000 ] - [ 0.0046061100000000, -0.0051357400000000, -0.0007872600000000 ] - [ 0.0043772400000000, -0.0051689000000000, -0.0006310700000000 ] - [ 0.0041366000000000, -0.0049802000000000, -0.0005480600000000 ] - [ 0.0046797500000000, -0.0050810300000000, -0.0005905700000000 ] - [ 0.0044118900000000, 0.0051956100000000, 0.0004498900000000 ] - [ 0.0042685200000000, 0.0051722400000000, 0.0004106200000000 ] - [ 0.0042664100000000, 0.0050238900000000, 0.0005420900000000 ] - [ 0.0046414200000000, 0.0051175800000000, 0.0006099800000000 ] - [ -0.0043619000000000, -0.0052092800000000, 0.0003698100000000 ] - [ -0.0043425100000000, -0.0051711400000000, 0.0004651000000000 ] - [ -0.0038982400000000, -0.0056330800000000, 0.0001330900000000 ] - [ -0.0045365100000000, -0.0051777500000000, 0.0005886400000000 ] - [ -0.0046289500000000, 0.0051372700000000, -0.0008024300000000 ] - [ -0.0044009800000000, 0.0051663400000000, -0.0006231600000000 ] - [ -0.0036241400000000, 0.0056823100000000, -0.0012776000000000 ] - [ -0.0045863700000000, 0.0052029100000000, -0.0005961000000000 ] - [ 0.0002105600000000, 0.0001923300000000, -0.0001273900000000 ] - [ -0.0001219700000000, -0.0001157600000000, -0.0002918800000000 ] - [ -0.0005159300000000, 0.0000665100000000, -0.0003252800000000 ] - [ 0.0002936900000000, 0.0000939400000000, -0.0004885500000000 ] - [ 0.0002953300000000, 0.0000668500000000, 0.0010149800000000 ] - [ -0.0002503900000000, -0.0000523900000000, 0.0009492500000000 ] - [ -0.0013816400000000, -0.0007456600000000, 0.0004263500000000 ] - [ 0.0005299100000000, -0.0005572700000000, 0.0004958500000000 ] - [ -0.0001271600000000, -0.0006223700000000, -0.0006666000000000 ] - [ 0.0000308400000000, 0.0000213900000000, 0.0002653400000000 ] - [ 0.0000540200000000, 0.0001484000000000, 0.0010372500000000 ] - [ -0.0000099500000000, 0.0000032900000000, 0.0008456600000000 ] - [ 0.0116471700000000, -0.0306232300000000, -0.0254222500000000 ] - [ 0.0000543800000000, -0.0000750700000000, -0.0013417000000000 ] - [ 0.0000660100000000, 0.0000157900000000, -0.0000948200000000 ] - [ -0.0000167400000000, -0.0000121600000000, -0.0002190100000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004603700000000, 0.0000075100000000, 0.0000531800000000 ] - [ 0.0002413900000000, -0.0000674800000000, 0.0000452500000000 ] - [ -0.0004127200000000, -0.0000081800000000, -0.0000456100000000 ] - [ 0.0002354000000000, 0.0000596400000000, 0.0003977400000000 ] - [ -0.0000516100000000, -0.0000085000000000, 0.0000970600000000 ] - [ 0.0005214700000000, 0.0000213100000000, -0.0001412400000000 ] - [ 0.0000757500000000, 0.0000201200000000, -0.0000789800000000 ] - [ 0.0001975500000000, -0.0000613100000000, 0.0004846500000000 ] - [ 0.0011639000000000, -0.0002010700000000, -0.0001998100000000 ] - [ -0.0005994600000000, -0.0005098700000000, 0.0000842100000000 ] - [ 0.0002460400000000, 0.0000165800000000, 0.0001198300000000 ] - [ 0.0001538400000000, 0.0000120100000000, 0.0000686300000000 ] - [ 0.0014996800000000, 0.0012499500000000, 0.0004981900000000 ] - [ -0.0008770700000000, 0.0005652700000000, -0.0002183500000000 ] - [ -0.0002057000000000, -0.0000157200000000, 0.0001192600000000 ] - [ -0.0002069000000000, -0.0000109100000000, 0.0000684000000000 ] - [ 0.0000980200000000, -0.0000776200000000, -0.0009016900000000 ] - [ 0.0014706300000000, -0.0010800300000000, -0.0036905000000000 ] - [ -0.0002002200000000, -0.0001793900000000, -0.0012657300000000 ] - [ -0.0003163900000000, -0.0001291300000000, -0.0012374600000000 ] - [ 0.0000410400000000, 0.0002870600000000, 0.0011791600000000 ] - [ -0.0001280900000000, -0.0005943600000000, 0.0015740000000000 ] - [ -0.0002200000000000, 0.0001218500000000, 0.0011326200000000 ] - [ -0.0002955600000000, 0.0000808700000000, 0.0010747100000000 ] - [ 0.0004759100000000, -0.0001136100000000, 0.0012274900000000 ] - [ 0.0000028600000000, 0.0001430100000000, 0.0014085700000000 ] - [ 0.0003019500000000, -0.0000979000000000, 0.0011304200000000 ] - [ 0.0002093000000000, -0.0001045200000000, 0.0010723200000000 ] - [ 0.0005943800000000, -0.0000353800000000, -0.0009703500000000 ] - [ 0.0003514800000000, 0.0022633100000000, -0.0037647800000000 ] - [ 0.0003113800000000, 0.0001354000000000, -0.0012410900000000 ] - [ 0.0001840500000000, 0.0001924400000000, -0.0013009200000000 ] - [ 0.0003164200000000, 0.0000418100000000, 0.0010066900000000 ] - [ 0.0002786800000000, 0.0001711300000000, 0.0012355500000000 ] - [ 0.0001821500000000, 0.0001303400000000, 0.0014766300000000 ] - [ 0.0004576300000000, 0.0000513600000000, 0.0009325000000000 ] - [ 0.0002855600000000, -0.0000772600000000, -0.0013459100000000 ] - [ 0.0003438700000000, 0.0000701800000000, -0.0009695600000000 ] - [ 0.0001967600000000, -0.0001545900000000, -0.0012016100000000 ] - [ 0.0003329500000000, -0.0001873700000000, -0.0013449300000000 ] - [ -0.0000920400000000, 0.0007866000000000, -0.0017197800000000 ] - [ -0.0001466100000000, 0.0001499500000000, -0.0010752400000000 ] - [ -0.0003333800000000, 0.0001988500000000, -0.0012506500000000 ] - [ -0.0001771600000000, 0.0001678100000000, -0.0012704200000000 ] - [ -0.0002572800000000, -0.0000251700000000, 0.0009833700000000 ] - [ -0.0001921700000000, -0.0001576700000000, 0.0012109200000000 ] - [ -0.0003972800000000, -0.0001924400000000, 0.0019931100000000 ] - [ 0.0000291100000000, -0.0001423400000000, 0.0010255500000000 ] - [ -0.0601861100000000, -0.0076771600000000, 0.0353090400000000 ] - [ -0.0034256900000000, 0.0053709300000000, 0.0002963200000000 ] - [ -0.0044563900000000, 0.0051759700000000, 0.0004977100000000 ] - [ -0.0043317100000000, 0.0051774400000000, 0.0004838600000000 ] - [ -0.0051484000000000, -0.0049546800000000, -0.0005577500000000 ] - [ -0.0040102200000000, -0.0051934400000000, -0.0003945800000000 ] - [ -0.0045550400000000, -0.0051463000000000, -0.0006603100000000 ] - [ -0.0043789100000000, -0.0051670200000000, -0.0005736500000000 ] - [ 0.0047680000000000, 0.0052542700000000, -0.0005443900000000 ] - [ 0.0041810300000000, 0.0052124500000000, -0.0003661400000000 ] - [ 0.0045225100000000, 0.0051518500000000, -0.0006375500000000 ] - [ 0.0044054200000000, 0.0051591700000000, -0.0005974100000000 ] - [ 0.0066060900000000, -0.0052251800000000, 0.0012304300000000 ] - [ 0.0105074600000000, -0.0035703700000000, 0.0005315900000000 ] - [ 0.0044500400000000, -0.0051727200000000, 0.0005113900000000 ] - [ 0.0043295500000000, -0.0051737000000000, 0.0004699200000000 ] - [ 0.0045961900000000, -0.0051470100000000, -0.0005689900000000 ] - [ 0.0044024800000000, -0.0052396700000000, -0.0011639500000000 ] - [ 0.0046832600000000, -0.0051336600000000, -0.0006836800000000 ] - [ 0.0040912300000000, -0.0052912600000000, -0.0004628600000000 ] - [ 0.0046313500000000, 0.0051603700000000, 0.0006657900000000 ] - [ 0.0040392600000000, 0.0053623100000000, 0.0002376500000000 ] - [ 0.0046308900000000, 0.0051365400000000, 0.0005797100000000 ] - [ 0.0040390200000000, 0.0053027200000000, 0.0003448100000000 ] - [ -0.0041064700000000, -0.0051499800000000, 0.0002713900000000 ] - [ -0.0045366900000000, -0.0051083500000000, 0.0006988400000000 ] - [ -0.0045367200000000, -0.0051355900000000, 0.0006202900000000 ] - [ -0.0041063100000000, -0.0052866400000000, 0.0002805900000000 ] - [ -0.0043511700000000, 0.0051640800000000, -0.0006752300000000 ] - [ -0.0043493200000000, 0.0051893500000000, -0.0004333300000000 ] - [ -0.0043656800000000, 0.0051623000000000, -0.0004389400000000 ] - [ -0.0043654000000000, 0.0051805400000000, -0.0007412400000000 ] - [ -0.0000815000000000, -0.0005912800000000, 0.0002563200000000 ] - [ -0.0002434300000000, -0.0002458500000000, -0.0009636000000000 ] - [ 0.0004550000000000, -0.0000674200000000, -0.0004378500000000 ] - [ -0.0005031800000000, 0.0000102800000000, -0.0002540600000000 ] - [ -0.0003469500000000, -0.0000606500000000, 0.0011335300000000 ] - [ -0.0003216600000000, -0.0000478000000000, 0.0004260200000000 ] - [ 0.0002804100000000, 0.0003275300000000, -0.0000917800000000 ] - [ -0.0005516800000000, 0.0000801500000000, 0.0010475900000000 ] - [ -0.0007709700000000, -0.0001354000000000, 0.0003442900000000 ] - [ 0.0011095000000000, 0.0001363400000000, 0.0004174200000000 ] - [ -0.0001778400000000, -0.0000196300000000, 0.0006970500000000 ] - [ 0.0001801400000000, 0.0000242900000000, 0.0007900000000000 ] - [ -0.0017401800000000, -0.0003125200000000, -0.0013217600000000 ] - [ 0.0437810400000000, 0.0088409400000000, -0.0313090500000000 ] - [ -0.0001672300000000, 0.0000468100000000, -0.0003823700000000 ] - [ 0.0001958500000000, -0.0000858900000000, -0.0003464600000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000530200000000, -0.0000073400000000, -0.0000522600000000 ] - [ -0.0006475100000000, 0.0000687200000000, -0.0000480800000000 ] - [ 0.0000056000000000, 0.0000079400000000, 0.0000445100000000 ] - [ -0.0006425800000000, -0.0000594000000000, -0.0003965100000000 ] - [ 0.0004585300000000, 0.0000084900000000, -0.0000957500000000 ] - [ -0.0001149700000000, -0.0000212400000000, 0.0001398800000000 ] - [ 0.0003321600000000, -0.0000198900000000, 0.0000782400000000 ] - [ 0.0002082600000000, 0.0000610200000000, -0.0004813400000000 ] - [ -0.0007427000000000, 0.0001782000000000, 0.0002023500000000 ] - [ 0.0010061400000000, 0.0005131800000000, -0.0000859800000000 ] - [ 0.0001614500000000, -0.0000164100000000, -0.0001193500000000 ] - [ 0.0002530500000000, -0.0000122200000000, -0.0000684800000000 ] - [ -0.0018245300000000, -0.0011721800000000, -0.0004750500000000 ] - [ 0.0004666700000000, -0.0005680000000000, 0.0002174900000000 ] - [ -0.0002007200000000, 0.0000157500000000, -0.0001189600000000 ] - [ -0.0002000200000000, 0.0000110600000000, -0.0000680200000000 ] - [ -0.0006092400000000, -0.0001830600000000, -0.0014592000000000 ] - [ -0.0019935800000000, 0.0008281800000000, 0.0013520800000000 ] - [ -0.0003119500000000, -0.0000829900000000, -0.0010990200000000 ] - [ -0.0001959400000000, -0.0001334100000000, -0.0011268200000000 ] - [ -0.0005521000000000, -0.0000221200000000, 0.0011860300000000 ] - [ -0.0003893400000000, 0.0008657500000000, 0.0007859500000000 ] - [ -0.0002926000000000, 0.0001407200000000, 0.0012319700000000 ] - [ -0.0002168500000000, 0.0001812300000000, 0.0012893200000000 ] - [ 0.0000367800000000, -0.0001495200000000, 0.0011366200000000 ] - [ 0.0005125300000000, -0.0004036200000000, 0.0009555000000000 ] - [ 0.0002109900000000, -0.0001638000000000, 0.0012330300000000 ] - [ 0.0003030700000000, -0.0001581200000000, 0.0012920700000000 ] - [ -0.0000800800000000, 0.0002958800000000, -0.0013900300000000 ] - [ 0.0001739700000000, -0.0020013100000000, 0.0014020800000000 ] - [ 0.0002011200000000, 0.0001277500000000, -0.0011238500000000 ] - [ 0.0003285900000000, 0.0000704900000000, -0.0010635400000000 ] - [ 0.0001949600000000, 0.0002208100000000, 0.0013581700000000 ] - [ 0.0002344600000000, 0.0000920700000000, 0.0011291600000000 ] - [ 0.0003286200000000, 0.0001328700000000, 0.0008883600000000 ] - [ 0.0000560900000000, 0.0002117900000000, 0.0014327900000000 ] - [ 0.0002270200000000, -0.0001840600000000, -0.0010185700000000 ] - [ 0.0001695400000000, -0.0003322600000000, -0.0013947700000000 ] - [ 0.0003155200000000, -0.0001085100000000, -0.0011638400000000 ] - [ 0.0001801500000000, -0.0000751700000000, -0.0010201600000000 ] - [ -0.0004171100000000, -0.0005222400000000, -0.0006466300000000 ] - [ -0.0003647600000000, 0.0001115900000000, -0.0012882100000000 ] - [ -0.0001789400000000, 0.0000640300000000, -0.0011141800000000 ] - [ -0.0003345500000000, 0.0000944000000000, -0.0010934500000000 ] - [ -0.0002552800000000, -0.0002386300000000, 0.0013816400000000 ] - [ -0.0003196800000000, -0.0001042400000000, 0.0011529600000000 ] - [ -0.0001173200000000, -0.0000700100000000, 0.0003713800000000 ] - [ -0.0005404400000000, -0.0001193900000000, 0.0013383200000000 ] - [ 0.0526877100000000, 0.0183746500000000, -0.0356309100000000 ] - [ -0.0054299700000000, 0.0049615900000000, 0.0008118800000000 ] - [ -0.0044032800000000, 0.0051541200000000, 0.0006102100000000 ] - [ -0.0045285500000000, 0.0051526700000000, 0.0006242400000000 ] - [ -0.0037129200000000, -0.0053775600000000, -0.0005507700000000 ] - [ -0.0048483100000000, -0.0051371100000000, -0.0007126900000000 ] - [ -0.0043052400000000, -0.0051837600000000, -0.0004481900000000 ] - [ -0.0044808500000000, -0.0051631800000000, -0.0005344500000000 ] - [ 0.0040910400000000, 0.0050781600000000, -0.0005628000000000 ] - [ 0.0046829500000000, 0.0051171600000000, -0.0007432500000000 ] - [ 0.0043384800000000, 0.0051780200000000, -0.0004712500000000 ] - [ 0.0044552700000000, 0.0051707900000000, -0.0005113300000000 ] - [ 0.0022887800000000, -0.0051106300000000, -0.0001163500000000 ] - [ -0.0017441600000000, -0.0067876300000000, 0.0005649300000000 ] - [ 0.0044102700000000, -0.0051572400000000, 0.0005969200000000 ] - [ 0.0045310900000000, -0.0051560800000000, 0.0006385300000000 ] - [ 0.0042664100000000, -0.0051822300000000, -0.0005402400000000 ] - [ 0.0044496600000000, -0.0050911100000000, 0.0000611400000000 ] - [ 0.0041768100000000, -0.0051964700000000, -0.0004239500000000 ] - [ 0.0047685900000000, -0.0050389400000000, -0.0006459100000000 ] - [ 0.0042302700000000, 0.0051694900000000, 0.0004428200000000 ] - [ 0.0048193600000000, 0.0049696000000000, 0.0008685200000000 ] - [ 0.0042301300000000, 0.0051935000000000, 0.0005290100000000 ] - [ 0.0048196000000000, 0.0050284800000000, 0.0007617000000000 ] - [ -0.0047523000000000, -0.0051800800000000, 0.0008358400000000 ] - [ -0.0043231600000000, -0.0052222000000000, 0.0004097400000000 ] - [ -0.0043235500000000, -0.0051945200000000, 0.0004882300000000 ] - [ -0.0047529200000000, -0.0050436400000000, 0.0008273500000000 ] - [ -0.0045104300000000, 0.0051656200000000, -0.0004346000000000 ] - [ -0.0045083700000000, 0.0051412500000000, -0.0006740000000000 ] - [ -0.0044937400000000, 0.0051683000000000, -0.0006690900000000 ] - [ -0.0044936300000000, 0.0051496000000000, -0.0003672800000000 ] - [ 0.0000860600000000, 0.0005875800000000, -0.0013622500000000 ] - [ 0.0002475500000000, 0.0002445100000000, -0.0001454500000000 ] - [ -0.0004457300000000, 0.0000656800000000, -0.0006699400000000 ] - [ 0.0005067100000000, -0.0000119000000000, -0.0008551900000000 ] - [ 0.0003486700000000, 0.0000654100000000, -0.0000219600000000 ] - [ 0.0003140100000000, 0.0000492100000000, 0.0006843200000000 ] - [ -0.0002821700000000, -0.0003271000000000, 0.0012012500000000 ] - [ 0.0005446500000000, -0.0000777100000000, 0.0000613500000000 ] - [ 0.0007642700000000, 0.0001365000000000, 0.0007627100000000 ] - [ -0.0011182000000000, -0.0001326000000000, 0.0006949800000000 ] - [ 0.0001724300000000, 0.0000215400000000, 0.0004128100000000 ] - [ -0.0001852500000000, -0.0000222900000000, 0.0003201400000000 ] - [ 0.0017409100000000, 0.0003077700000000, 0.0002023500000000 ] - [ -0.0451871500000000, -0.0092650800000000, 0.0315816900000000 ] - [ 0.0001730600000000, -0.0000487900000000, -0.0007262300000000 ] - [ -0.0001903600000000, 0.0000838600000000, -0.0007624100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002460300000000, 0.0000107100000000, 0.0000188400000000 ] - [ -0.0001408000000000, -0.0000180700000000, 0.0001443100000000 ] - [ -0.0002105700000000, -0.0000101000000000, -0.0000252200000000 ] - [ -0.0002372600000000, -0.0000385600000000, -0.0001576200000000 ] - [ 0.0001771600000000, -0.0000016400000000, -0.0000035400000000 ] - [ 0.0002201600000000, 0.0000330100000000, -0.0001302700000000 ] - [ 0.0002371500000000, -0.0000037400000000, 0.0000203800000000 ] - [ 0.0000071000000000, -0.0000580500000000, 0.0004496600000000 ] - [ -0.0004791800000000, 0.0029129100000000, -0.0011151000000000 ] - [ 0.0000523500000000, -0.0001288000000000, 0.0000084300000000 ] - [ 0.0002114900000000, 0.0000046000000000, 0.0000364700000000 ] - [ 0.0001979100000000, 0.0000028700000000, 0.0000136300000000 ] - [ 0.0016333300000000, 0.0016156200000000, 0.0008255400000000 ] - [ -0.0000904300000000, 0.0001283200000000, 0.0000583300000000 ] - [ -0.0001993400000000, -0.0000032900000000, 0.0000327200000000 ] - [ -0.0002041800000000, -0.0000024100000000, 0.0000120800000000 ] - [ -0.0001481500000000, -0.0001895200000000, -0.0011329500000000 ] - [ -0.0015114900000000, 0.0002275800000000, 0.0003012700000000 ] - [ -0.0002485400000000, -0.0001434500000000, -0.0012040600000000 ] - [ -0.0002626200000000, -0.0001380200000000, -0.0012023900000000 ] - [ -0.0001608400000000, 0.0002147100000000, 0.0011828400000000 ] - [ -0.0008073600000000, 0.0012406800000000, 0.0009630800000000 ] - [ -0.0002558300000000, 0.0001268500000000, 0.0011692200000000 ] - [ -0.0002554800000000, 0.0001339000000000, 0.0011724700000000 ] - [ 0.0002845600000000, -0.0001112300000000, 0.0011913900000000 ] - [ 0.0008151500000000, 0.0013847600000000, 0.0012499900000000 ] - [ 0.0002586300000000, -0.0001232600000000, 0.0011660600000000 ] - [ 0.0002541000000000, -0.0001067600000000, 0.0011338100000000 ] - [ 0.0003041400000000, 0.0000868600000000, -0.0011376900000000 ] - [ 0.0018231700000000, 0.0024014300000000, -0.0051735700000000 ] - [ 0.0002628100000000, 0.0001323400000000, -0.0011946500000000 ] - [ 0.0002474100000000, 0.0001416400000000, -0.0012067300000000 ] - [ 0.0002626300000000, 0.0001110000000000, 0.0011531600000000 ] - [ 0.0002612500000000, 0.0001303300000000, 0.0011865400000000 ] - [ 0.0001701200000000, -0.0000453800000000, 0.0009969300000000 ] - [ 0.0003573800000000, 0.0000083500000000, 0.0010980000000000 ] - [ 0.0002628300000000, 0.0000381200000000, -0.0010397600000000 ] - [ 0.0002868600000000, -0.0000551700000000, -0.0011339100000000 ] - [ 0.0002335100000000, -0.0001325000000000, -0.0012134200000000 ] - [ 0.0002790000000000, -0.0001018200000000, -0.0011902400000000 ] - [ -0.0000715800000000, 0.0008571200000000, -0.0016614600000000 ] - [ -0.0002737100000000, 0.0001513100000000, -0.0011943800000000 ] - [ -0.0002691500000000, 0.0002024400000000, -0.0012265500000000 ] - [ -0.0002497000000000, 0.0001392100000000, -0.0011883600000000 ] - [ -0.0002574700000000, -0.0001445200000000, 0.0011545400000000 ] - [ -0.0002467100000000, -0.0001391500000000, 0.0011837600000000 ] - [ -0.0001456400000000, -0.0004545900000000, 0.0017047800000000 ] - [ -0.0002829200000000, -0.0001947900000000, 0.0012196700000000 ] - [ -0.0175685600000000, -0.0096746600000000, 0.0100912800000000 ] - [ -0.0042236000000000, 0.0051133400000000, 0.0004891800000000 ] - [ -0.0044187900000000, 0.0051671100000000, 0.0005315600000000 ] - [ -0.0044176300000000, 0.0051655500000000, 0.0005408900000000 ] - [ -0.0046422000000000, -0.0042713000000000, -0.0006074800000000 ] - [ -0.0044008900000000, -0.0051487500000000, -0.0005283600000000 ] - [ -0.0044487000000000, -0.0051568100000000, -0.0005776300000000 ] - [ -0.0044276200000000, -0.0051640800000000, -0.0005614700000000 ] - [ 0.0043425000000000, 0.0053540500000000, -0.0004973500000000 ] - [ 0.0043815500000000, 0.0053972500000000, -0.0004867300000000 ] - [ 0.0044434800000000, 0.0051640100000000, -0.0005753500000000 ] - [ 0.0044358600000000, 0.0051671300000000, -0.0005678700000000 ] - [ 0.0043742800000000, -0.0052356000000000, 0.0006465500000000 ] - [ 0.0060452900000000, -0.0055338800000000, 0.0005460900000000 ] - [ 0.0044222700000000, -0.0051701400000000, 0.0005395800000000 ] - [ 0.0044213400000000, -0.0051672400000000, 0.0005406200000000 ] - [ 0.0044482400000000, -0.0051696200000000, -0.0005523900000000 ] - [ 0.0043555400000000, -0.0052006400000000, -0.0003276800000000 ] - [ 0.0044613600000000, -0.0051878000000000, -0.0005721000000000 ] - [ 0.0043035900000000, -0.0053236100000000, -0.0005538100000000 ] - [ 0.0044592700000000, 0.0051763500000000, 0.0005714100000000 ] - [ 0.0042929500000000, 0.0052834800000000, 0.0004782000000000 ] - [ 0.0044348100000000, 0.0051764300000000, 0.0005523400000000 ] - [ 0.0042332700000000, 0.0052835200000000, 0.0004211800000000 ] - [ -0.0043073100000000, -0.0050974100000000, 0.0004608100000000 ] - [ -0.0044599900000000, -0.0051252500000000, 0.0005593500000000 ] - [ -0.0044861200000000, -0.0051254300000000, 0.0005738100000000 ] - [ -0.0044441500000000, -0.0050978800000000, 0.0005769700000000 ] - [ -0.0044055000000000, 0.0051532500000000, -0.0005815900000000 ] - [ -0.0044302000000000, 0.0051533600000000, -0.0005301500000000 ] - [ -0.0044136600000000, 0.0050860000000000, -0.0005345200000000 ] - [ -0.0044327200000000, 0.0050858700000000, -0.0005502600000000 ] - [ 0.0000048700000000, -0.0004982800000000, -0.0004643500000000 ] - [ 0.0000122500000000, -0.0001437000000000, -0.0005993800000000 ] - [ 0.0002153100000000, -0.0000850800000000, -0.0004388000000000 ] - [ 0.0000049900000000, -0.0000275800000000, -0.0005569100000000 ] - [ -0.0000397100000000, 0.0000122100000000, 0.0007065400000000 ] - [ -0.0000319900000000, 0.0000042100000000, 0.0005459100000000 ] - [ 0.0000329200000000, 0.0007288800000000, 0.0004939000000000 ] - [ -0.0000321400000000, 0.0002638800000000, 0.0006102800000000 ] - [ -0.0000524300000000, -0.0001090300000000, 0.0004274600000000 ] - [ 0.0001124300000000, -0.0015863600000000, 0.0009563700000000 ] - [ -0.0000202100000000, -0.0000034700000000, 0.0005938400000000 ] - [ -0.0000017000000000, -0.0000332500000000, 0.0006151000000000 ] - [ -0.0002519900000000, 0.0000291600000000, -0.0005606600000000 ] - [ 0.0102788000000000, 0.0052744900000000, -0.0081482300000000 ] - [ -0.0000117800000000, 0.0000127000000000, -0.0005109000000000 ] - [ 0.0000072400000000, -0.0000072100000000, -0.0005012900000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001618400000000, -0.0000103300000000, -0.0000184800000000 ] - [ -0.0002652000000000, 0.0000183200000000, -0.0001432200000000 ] - [ -0.0001973100000000, 0.0000103000000000, 0.0000251800000000 ] - [ -0.0001682000000000, 0.0000394100000000, 0.0001604900000000 ] - [ 0.0002289800000000, 0.0000018600000000, 0.0000040500000000 ] - [ 0.0001879900000000, -0.0000330400000000, 0.0001305700000000 ] - [ 0.0001697500000000, 0.0000040300000000, -0.0000203100000000 ] - [ 0.0004005600000000, 0.0000580600000000, -0.0004484800000000 ] - [ 0.0009571300000000, -0.0030534300000000, 0.0011562100000000 ] - [ 0.0003519500000000, 0.0001267100000000, -0.0000083500000000 ] - [ 0.0001957800000000, -0.0000041600000000, -0.0000357200000000 ] - [ 0.0002088800000000, -0.0000028500000000, -0.0000132500000000 ] - [ -0.0019774400000000, -0.0015842900000000, -0.0008105200000000 ] - [ -0.0003191700000000, -0.0001252900000000, -0.0000605300000000 ] - [ -0.0002076500000000, 0.0000034600000000, -0.0000321400000000 ] - [ -0.0002028100000000, 0.0000027300000000, -0.0000114200000000 ] - [ -0.0003629400000000, -0.0000722400000000, -0.0012297900000000 ] - [ 0.0010082600000000, -0.0005001500000000, -0.0026763300000000 ] - [ -0.0002635700000000, -0.0001183300000000, -0.0011603300000000 ] - [ -0.0002501000000000, -0.0001238300000000, -0.0011617400000000 ] - [ -0.0003503100000000, 0.0000495200000000, 0.0011822600000000 ] - [ 0.0002812400000000, -0.0009709400000000, 0.0013959800000000 ] - [ -0.0002566700000000, 0.0001354600000000, 0.0011949800000000 ] - [ -0.0002572100000000, 0.0001277900000000, 0.0011910800000000 ] - [ 0.0002283500000000, -0.0001505100000000, 0.0011726300000000 ] - [ -0.0003139500000000, -0.0016723500000000, 0.0011076300000000 ] - [ 0.0002541400000000, -0.0001376500000000, 0.0011968700000000 ] - [ 0.0002576400000000, -0.0001554200000000, 0.0012300900000000 ] - [ 0.0002093500000000, 0.0001750900000000, -0.0012251100000000 ] - [ -0.0013184500000000, -0.0021461300000000, 0.0028374900000000 ] - [ 0.0002496100000000, 0.0001304600000000, -0.0011698400000000 ] - [ 0.0002646700000000, 0.0001212500000000, -0.0011578600000000 ] - [ 0.0002499400000000, 0.0001505300000000, 0.0012104900000000 ] - [ 0.0002512100000000, 0.0001325900000000, 0.0011778800000000 ] - [ 0.0003411100000000, 0.0003084300000000, 0.0013678200000000 ] - [ 0.0001554500000000, 0.0002548200000000, 0.0012656300000000 ] - [ 0.0002505600000000, -0.0002977700000000, -0.0013239100000000 ] - [ 0.0002255000000000, -0.0002050900000000, -0.0012293100000000 ] - [ 0.0002789600000000, -0.0001297200000000, -0.0011515600000000 ] - [ 0.0002336500000000, -0.0001604300000000, -0.0011750100000000 ] - [ -0.0004341900000000, -0.0005827700000000, -0.0007147700000000 ] - [ -0.0002387600000000, 0.0001098100000000, -0.0011684100000000 ] - [ -0.0002431400000000, 0.0000597400000000, -0.0011375000000000 ] - [ -0.0002622000000000, 0.0001228500000000, -0.0011755800000000 ] - [ -0.0002545700000000, -0.0001173400000000, 0.0012090100000000 ] - [ -0.0002655500000000, -0.0001221200000000, 0.0011799500000000 ] - [ -0.0003672100000000, 0.0001909000000000, 0.0006596200000000 ] - [ -0.0002285300000000, -0.0000656800000000, 0.0011427600000000 ] - [ 0.0084765600000000, 0.0199756400000000, -0.0089792300000000 ] - [ -0.0046325700000000, 0.0052175600000000, 0.0006172200000000 ] - [ -0.0044402600000000, 0.0051635900000000, 0.0005753400000000 ] - [ -0.0044417500000000, 0.0051651400000000, 0.0005662200000000 ] - [ -0.0042188200000000, -0.0060483200000000, -0.0004965400000000 ] - [ -0.0044565100000000, -0.0051818500000000, -0.0005780000000000 ] - [ -0.0044110600000000, -0.0051733700000000, -0.0005300500000000 ] - [ -0.0044312300000000, -0.0051662900000000, -0.0005456400000000 ] - [ 0.0045178500000000, 0.0049767700000000, -0.0006099400000000 ] - [ 0.0044758900000000, 0.0049339100000000, -0.0006187900000000 ] - [ 0.0044167000000000, 0.0051662900000000, -0.0005327000000000 ] - [ 0.0044235800000000, 0.0051632300000000, -0.0005400300000000 ] - [ 0.0044884000000000, -0.0050933300000000, 0.0004630700000000 ] - [ 0.0028279000000000, -0.0047860200000000, 0.0005589800000000 ] - [ 0.0044371800000000, -0.0051599900000000, 0.0005678600000000 ] - [ 0.0044379400000000, -0.0051622200000000, 0.0005666300000000 ] - [ 0.0044126400000000, -0.0051599400000000, -0.0005552400000000 ] - [ 0.0045036400000000, -0.0051291300000000, -0.0007808400000000 ] - [ 0.0043980100000000, -0.0051423000000000, -0.0005351800000000 ] - [ 0.0045553500000000, -0.0050065300000000, -0.0005535300000000 ] - [ 0.0044013400000000, 0.0051541200000000, 0.0005367600000000 ] - [ 0.0045661900000000, 0.0050479300000000, 0.0006281000000000 ] - [ 0.0044249900000000, 0.0051541400000000, 0.0005551200000000 ] - [ 0.0046255300000000, 0.0050476200000000, 0.0006854300000000 ] - [ -0.0045497100000000, -0.0052322700000000, 0.0006452000000000 ] - [ -0.0044008000000000, -0.0052047100000000, 0.0005487200000000 ] - [ -0.0043722200000000, -0.0052048700000000, 0.0005334700000000 ] - [ -0.0044139900000000, -0.0052330000000000, 0.0005294700000000 ] - [ -0.0044533000000000, 0.0051772300000000, -0.0005266700000000 ] - [ -0.0044283600000000, 0.0051774600000000, -0.0005768100000000 ] - [ -0.0044441700000000, 0.0052450600000000, -0.0005722900000000 ] - [ -0.0044263700000000, 0.0052451300000000, -0.0005580600000000 ] - [ 0.0000000000000000, 0.0004944600000000, -0.0006427900000000 ] - [ -0.0000064400000000, 0.0001409500000000, -0.0005105500000000 ] - [ -0.0002088100000000, 0.0000837100000000, -0.0006691000000000 ] - [ -0.0000016300000000, 0.0000261200000000, -0.0005507600000000 ] - [ 0.0000339000000000, -0.0000095100000000, 0.0004051700000000 ] - [ 0.0000255400000000, -0.0000024200000000, 0.0005631700000000 ] - [ -0.0000368100000000, -0.0007271100000000, 0.0006154800000000 ] - [ 0.0000248300000000, -0.0002622800000000, 0.0005009600000000 ] - [ 0.0000436900000000, 0.0001104100000000, 0.0006807700000000 ] - [ -0.0001102500000000, 0.0015865700000000, 0.0001471900000000 ] - [ 0.0000139500000000, 0.0000054600000000, 0.0005160800000000 ] - [ -0.0000029500000000, 0.0000358600000000, 0.0004949300000000 ] - [ 0.0002523800000000, -0.0000322700000000, -0.0005494100000000 ] - [ -0.0101852600000000, -0.0051595900000000, 0.0069748300000000 ] - [ 0.0000167600000000, -0.0000144200000000, -0.0005969100000000 ] - [ -0.0000011600000000, 0.0000051300000000, -0.0006063200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001013400000000, -0.0000036200000000, -0.0000355600000000 ] - [ -0.0004014300000000, 0.0000993200000000, -0.0002581100000000 ] - [ -0.0001648900000000, -0.0000128300000000, 0.0000062600000000 ] - [ -0.0002686100000000, -0.0000939900000000, -0.0003815300000000 ] - [ 0.0003495400000000, 0.0000055700000000, -0.0000490700000000 ] - [ 0.0000278700000000, -0.0000418100000000, -0.0000831200000000 ] - [ 0.0001449500000000, 0.0000137100000000, 0.0000013300000000 ] - [ 0.0003973100000000, 0.0000706500000000, -0.0005444200000000 ] - [ 0.0004096000000000, -0.0014216200000000, 0.0011402500000000 ] - [ 0.0003691700000000, 0.0000523000000000, 0.0001600700000000 ] - [ 0.0001831100000000, -0.0000260000000000, -0.0001962100000000 ] - [ 0.0002229400000000, -0.0000216300000000, -0.0001292700000000 ] - [ 0.0013174700000000, 0.0015486000000000, 0.0009294700000000 ] - [ 0.0000371400000000, -0.0001107800000000, 0.0004416400000000 ] - [ -0.0002055200000000, 0.0000258900000000, -0.0001980900000000 ] - [ -0.0001993300000000, 0.0000211200000000, -0.0001295100000000 ] - [ -0.0003204900000000, -0.0002489900000000, -0.0014458100000000 ] - [ -0.0025377100000000, 0.0008221400000000, 0.0002111400000000 ] - [ -0.0002834100000000, -0.0000771800000000, -0.0010639600000000 ] - [ -0.0002307200000000, -0.0000961900000000, -0.0010477400000000 ] - [ -0.0003566300000000, 0.0000184300000000, 0.0010613800000000 ] - [ 0.0001278600000000, -0.0003594500000000, 0.0008612700000000 ] - [ -0.0002583700000000, 0.0001773300000000, 0.0012903500000000 ] - [ -0.0002505800000000, 0.0001857200000000, 0.0013321300000000 ] - [ 0.0001934000000000, -0.0000848200000000, 0.0010767700000000 ] - [ 0.0005069500000000, 0.0003966700000000, 0.0006871000000000 ] - [ 0.0002427100000000, -0.0001708200000000, 0.0012803600000000 ] - [ 0.0002651800000000, -0.0001973900000000, 0.0013528000000000 ] - [ 0.0001381100000000, 0.0002473100000000, -0.0014219300000000 ] - [ -0.0016457900000000, -0.0035737600000000, 0.0021078000000000 ] - [ 0.0002322200000000, 0.0001005200000000, -0.0010783400000000 ] - [ 0.0002970000000000, 0.0000605400000000, -0.0010023000000000 ] - [ 0.0001017400000000, 0.0002726400000000, 0.0014131800000000 ] - [ 0.0002722900000000, 0.0001630200000000, 0.0012581400000000 ] - [ 0.0004423200000000, 0.0000503000000000, 0.0011733800000000 ] - [ 0.0000810300000000, 0.0001779300000000, 0.0012166200000000 ] - [ 0.0001998500000000, -0.0002358000000000, -0.0011700000000000 ] - [ 0.0002836100000000, -0.0001661000000000, -0.0012383000000000 ] - [ 0.0003144600000000, -0.0000905400000000, -0.0010781000000000 ] - [ 0.0001876000000000, -0.0000861000000000, -0.0010387600000000 ] - [ -0.0004841600000000, -0.0005575200000000, -0.0007596300000000 ] - [ -0.0002426200000000, 0.0001338700000000, -0.0012162100000000 ] - [ -0.0001897800000000, 0.0000802800000000, -0.0009980200000000 ] - [ -0.0003096100000000, 0.0000975300000000, -0.0010926600000000 ] - [ -0.0003037100000000, -0.0003215700000000, 0.0014286800000000 ] - [ -0.0002455600000000, -0.0001564100000000, 0.0012500900000000 ] - [ 0.0001601700000000, 0.0000044900000000, 0.0019191500000000 ] - [ -0.0004506300000000, -0.0001246100000000, 0.0012218800000000 ] - [ 0.0315140700000000, 0.0148162300000000, -0.0352512200000000 ] - [ -0.0046860400000000, 0.0051006500000000, 0.0005238300000000 ] - [ -0.0044855000000000, 0.0051430300000000, 0.0006795700000000 ] - [ -0.0044995300000000, 0.0051521300000000, 0.0006458700000000 ] - [ -0.0044238800000000, -0.0052211100000000, -0.0009291600000000 ] - [ -0.0045881300000000, -0.0051400000000000, -0.0006875500000000 ] - [ -0.0043235600000000, -0.0051886500000000, -0.0004131000000000 ] - [ -0.0044095600000000, -0.0051728400000000, -0.0004783600000000 ] - [ 0.0044371700000000, 0.0051085300000000, -0.0006747700000000 ] - [ 0.0046177200000000, 0.0050992800000000, -0.0009649200000000 ] - [ 0.0043467600000000, 0.0051860800000000, -0.0004383300000000 ] - [ 0.0043861300000000, 0.0051788300000000, -0.0004526000000000 ] - [ 0.0037526700000000, -0.0052545300000000, -0.0000970000000000 ] - [ 0.0044536700000000, -0.0051558900000000, 0.0001546900000000 ] - [ 0.0044722600000000, -0.0051504600000000, 0.0006563000000000 ] - [ 0.0045135300000000, -0.0051514900000000, 0.0006695700000000 ] - [ 0.0044151700000000, -0.0051632300000000, -0.0005297500000000 ] - [ 0.0038217500000000, -0.0049435200000000, 0.0013457600000000 ] - [ 0.0042990600000000, -0.0051832700000000, -0.0004897200000000 ] - [ 0.0045215500000000, -0.0051646000000000, -0.0004227200000000 ] - [ 0.0044045300000000, 0.0051632400000000, 0.0005483100000000 ] - [ 0.0046365600000000, 0.0050339200000000, 0.0007795600000000 ] - [ 0.0043175500000000, 0.0051821500000000, 0.0005475100000000 ] - [ 0.0047452900000000, 0.0050899800000000, 0.0007806100000000 ] - [ -0.0047004100000000, -0.0051880300000000, 0.0007644600000000 ] - [ -0.0043642900000000, -0.0051846300000000, 0.0005516300000000 ] - [ -0.0042841500000000, -0.0051700000000000, 0.0005504600000000 ] - [ -0.0047122100000000, -0.0050722900000000, 0.0007659900000000 ] - [ -0.0045488000000000, 0.0051419200000000, -0.0005027400000000 ] - [ -0.0043089200000000, 0.0051925600000000, -0.0005025600000000 ] - [ -0.0042423300000000, 0.0051612100000000, -0.0004588700000000 ] - [ -0.0045446500000000, 0.0051461800000000, -0.0004587600000000 ] - [ 0.0001452500000000, 0.0004219900000000, -0.0009939100000000 ] - [ -0.0000512400000000, 0.0000477000000000, -0.0005123300000000 ] - [ -0.0004146800000000, -0.0000363300000000, -0.0008858200000000 ] - [ 0.0003769200000000, -0.0000160100000000, -0.0008251000000000 ] - [ 0.0006445000000000, 0.0002210400000000, 0.0001539500000000 ] - [ -0.0000962900000000, -0.0000245400000000, 0.0003723700000000 ] - [ -0.0005255400000000, 0.0002899200000000, 0.0001630400000000 ] - [ 0.0003763000000000, -0.0000036800000000, 0.0003537300000000 ] - [ 0.0001799500000000, 0.0000550900000000, 0.0009353400000000 ] - [ -0.0002278200000000, 0.0001371100000000, 0.0020581600000000 ] - [ 0.0000618200000000, -0.0000099100000000, 0.0002816800000000 ] - [ -0.0000616600000000, 0.0000148600000000, 0.0001872900000000 ] - [ 0.0006281300000000, 0.0002301300000000, 0.0002366000000000 ] - [ -0.0336183100000000, -0.0072939600000000, 0.0268602000000000 ] - [ 0.0000544300000000, -0.0000267300000000, -0.0008407200000000 ] - [ -0.0000599300000000, 0.0000555900000000, -0.0009210700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003075600000000, 0.0000036500000000, 0.0000349500000000 ] - [ -0.0000043000000000, -0.0001000900000000, 0.0002593500000000 ] - [ -0.0002428100000000, 0.0000128600000000, -0.0000057000000000 ] - [ -0.0001399300000000, 0.0000943200000000, 0.0003825900000000 ] - [ 0.0000561900000000, -0.0000057800000000, 0.0000486900000000 ] - [ 0.0003808500000000, 0.0000420500000000, 0.0000821500000000 ] - [ 0.0002630900000000, -0.0000139900000000, -0.0000004900000000 ] - [ 0.0000103200000000, -0.0000712400000000, 0.0005445100000000 ] - [ 0.0000004400000000, 0.0014163800000000, -0.0011531200000000 ] - [ 0.0000364500000000, -0.0000543400000000, -0.0001597300000000 ] - [ 0.0002244600000000, 0.0000261700000000, 0.0001975600000000 ] - [ 0.0001845200000000, 0.0000215400000000, 0.0001295700000000 ] - [ -0.0017238800000000, -0.0015466500000000, -0.0009504800000000 ] - [ -0.0004455300000000, 0.0001128300000000, -0.0004413700000000 ] - [ -0.0002023600000000, -0.0000260800000000, 0.0001991800000000 ] - [ -0.0002082400000000, -0.0000211800000000, 0.0001299500000000 ] - [ -0.0001923700000000, -0.0000129600000000, -0.0009180100000000 ] - [ 0.0020012500000000, -0.0010675700000000, -0.0025606500000000 ] - [ -0.0002282900000000, -0.0001858900000000, -0.0013007300000000 ] - [ -0.0002817900000000, -0.0001667700000000, -0.0013167700000000 ] - [ -0.0001555900000000, 0.0002461000000000, 0.0013055700000000 ] - [ -0.0006411600000000, 0.0006242000000000, 0.0015068400000000 ] - [ -0.0002539000000000, 0.0000852400000000, 0.0010734600000000 ] - [ -0.0002618000000000, 0.0000765600000000, 0.0010315000000000 ] - [ 0.0003182400000000, -0.0001784600000000, 0.0012882000000000 ] - [ 0.0000051800000000, -0.0006592100000000, 0.0016820000000000 ] - [ 0.0002692300000000, -0.0000914100000000, 0.0010826300000000 ] - [ 0.0002461200000000, -0.0000658000000000, 0.0010112500000000 ] - [ 0.0003740200000000, 0.0000153800000000, -0.0009413400000000 ] - [ 0.0021427200000000, 0.0037827100000000, -0.0044379200000000 ] - [ 0.0002796800000000, 0.0001627600000000, -0.0012863700000000 ] - [ 0.0002141500000000, 0.0002030400000000, -0.0013628800000000 ] - [ 0.0004126200000000, -0.0000122100000000, 0.0009487800000000 ] - [ 0.0002393500000000, 0.0001004100000000, 0.0011065400000000 ] - [ 0.0000683900000000, 0.0002127000000000, 0.0011887900000000 ] - [ 0.0004306200000000, 0.0000855800000000, 0.0011472000000000 ] - [ 0.0003130700000000, -0.0000234500000000, -0.0011925300000000 ] - [ 0.0002282000000000, -0.0000956700000000, -0.0011248900000000 ] - [ 0.0001974400000000, -0.0001730500000000, -0.0012876400000000 ] - [ 0.0003241100000000, -0.0001770100000000, -0.0013262200000000 ] - [ -0.0000222100000000, 0.0008333800000000, -0.0016105100000000 ] - [ -0.0002694900000000, 0.0001279200000000, -0.0011464800000000 ] - [ -0.0003218400000000, 0.0001827600000000, -0.0013666700000000 ] - [ -0.0002024100000000, 0.0001649900000000, -0.0012714000000000 ] - [ -0.0002074600000000, 0.0000608000000000, 0.0009337600000000 ] - [ -0.0002664600000000, -0.0001063700000000, 0.0011140900000000 ] - [ -0.0006661900000000, -0.0002610100000000, 0.0004568200000000 ] - [ -0.0000616800000000, -0.0001375200000000, 0.0011411800000000 ] - [ -0.0394148500000000, -0.0042494800000000, 0.0360567600000000 ] - [ -0.0041709300000000, 0.0052288700000000, 0.0005829800000000 ] - [ -0.0043733100000000, 0.0051870600000000, 0.0004272700000000 ] - [ -0.0043597200000000, 0.0051778900000000, 0.0004615100000000 ] - [ -0.0044315200000000, -0.0051108600000000, -0.0001762500000000 ] - [ -0.0042707600000000, -0.0051903400000000, -0.0004196400000000 ] - [ -0.0045361100000000, -0.0051414800000000, -0.0006952700000000 ] - [ -0.0044491700000000, -0.0051574500000000, -0.0006293300000000 ] - [ 0.0044187100000000, 0.0052214400000000, -0.0004317200000000 ] - [ 0.0042415200000000, 0.0052312900000000, -0.0001424900000000 ] - [ 0.0045131300000000, 0.0051435200000000, -0.0006705500000000 ] - [ 0.0044725800000000, 0.0051510000000000, -0.0006556600000000 ] - [ 0.0050988100000000, -0.0050721400000000, 0.0012083300000000 ] - [ 0.0044223100000000, -0.0051693600000000, 0.0009568100000000 ] - [ 0.0043866200000000, -0.0051796800000000, 0.0004511800000000 ] - [ 0.0043449100000000, -0.0051785200000000, 0.0004379500000000 ] - [ 0.0044443900000000, -0.0051664800000000, -0.0005779100000000 ] - [ 0.0050473100000000, -0.0053975000000000, -0.0025088700000000 ] - [ 0.0045589100000000, -0.0051469800000000, -0.0006178500000000 ] - [ 0.0043382300000000, -0.0051651500000000, -0.0006860700000000 ] - [ 0.0044555500000000, 0.0051665200000000, 0.0005605600000000 ] - [ 0.0042200200000000, 0.0052983700000000, 0.0003257400000000 ] - [ 0.0045405300000000, 0.0051480600000000, 0.0005598300000000 ] - [ 0.0041138900000000, 0.0052406000000000, 0.0003264600000000 ] - [ -0.0041547200000000, -0.0051414600000000, 0.0003409600000000 ] - [ -0.0044964400000000, -0.0051453000000000, 0.0005574200000000 ] - [ -0.0045734400000000, -0.0051603700000000, 0.0005564900000000 ] - [ -0.0041474500000000, -0.0052579500000000, 0.0003420000000000 ] - [ -0.0043089100000000, 0.0051884500000000, -0.0006049200000000 ] - [ -0.0045496300000000, 0.0051375300000000, -0.0006045700000000 ] - [ -0.0046159900000000, 0.0051690200000000, -0.0006494000000000 ] - [ -0.0043143700000000, 0.0051838600000000, -0.0006495600000000 ] - [ -0.0001417000000000, -0.0004301000000000, -0.0001127600000000 ] - [ 0.0000565200000000, -0.0000504400000000, -0.0005999400000000 ] - [ 0.0004195500000000, 0.0000343500000000, -0.0002218500000000 ] - [ -0.0003711600000000, 0.0000140400000000, -0.0002834200000000 ] - [ -0.0006562200000000, -0.0002223800000000, 0.0009542000000000 ] - [ 0.0000909700000000, 0.0000263400000000, 0.0007373700000000 ] - [ 0.0005201300000000, -0.0002885400000000, 0.0009505300000000 ] - [ -0.0003818600000000, 0.0000057500000000, 0.0007567400000000 ] - [ -0.0001845600000000, -0.0000538900000000, 0.0001709800000000 ] - [ 0.0002186500000000, -0.0001351100000000, -0.0009537000000000 ] - [ -0.0000684800000000, 0.0000118300000000, 0.0008292700000000 ] - [ 0.0000569700000000, -0.0000128100000000, 0.0009235700000000 ] - [ -0.0006230500000000, -0.0002342500000000, -0.0013459300000000 ] - [ 0.0326843900000000, 0.0070853500000000, -0.0276481300000000 ] - [ -0.0000497100000000, 0.0000247500000000, -0.0002675900000000 ] - [ 0.0000659600000000, -0.0000584500000000, -0.0001867200000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020243600000000, -0.0016936400000000, 0.0003646500000000 ] - [ 0.0018570800000000, 0.0029435300000000, 0.0001350000000000 ] - [ -0.0001290500000000, -0.0000068200000000, -0.0000239900000000 ] - [ -0.0002476900000000, 0.0000084200000000, 0.0000203500000000 ] - [ 0.0022731000000000, 0.0029585800000000, -0.0001386700000000 ] - [ 0.0024283800000000, -0.0016925200000000, -0.0003705700000000 ] - [ 0.0001594000000000, 0.0000085100000000, -0.0000190100000000 ] - [ 0.0002784100000000, -0.0000066900000000, 0.0000251100000000 ] - [ -0.0009084700000000, -0.0000196000000000, 0.0007000700000000 ] - [ 0.0007248000000000, 0.0000209700000000, 0.0000679200000000 ] - [ -0.0006396000000000, -0.0001073500000000, 0.0002323200000000 ] - [ 0.0007333700000000, -0.0000025200000000, -0.0000372900000000 ] - [ -0.0013198200000000, -0.0000193500000000, -0.0007017600000000 ] - [ 0.0003172000000000, 0.0000202000000000, -0.0000667100000000 ] - [ -0.0010467500000000, -0.0001079500000000, -0.0002313600000000 ] - [ 0.0003262400000000, -0.0000025000000000, 0.0000380600000000 ] - [ -0.0002324300000000, -0.0001994500000000, -0.0013890900000000 ] - [ -0.0003112400000000, -0.0001030100000000, -0.0010569700000000 ] - [ -0.0003162000000000, 0.0004461700000000, -0.0006567000000000 ] - [ -0.0003963900000000, -0.0001025600000000, -0.0014725900000000 ] - [ -0.0007123400000000, 0.0001414800000000, -0.0002081800000000 ] - [ -0.0005976700000000, 0.0000052200000000, 0.0017149800000000 ] - [ -0.0002905000000000, 0.0003366200000000, 0.0014807800000000 ] - [ -0.0004320900000000, -0.0000229100000000, 0.0009337000000000 ] - [ -0.0000870200000000, -0.0002586000000000, 0.0006465900000000 ] - [ -0.0001930800000000, -0.0001232900000000, 0.0025584800000000 ] - [ 0.0000808800000000, -0.0002835200000000, 0.0014295700000000 ] - [ 0.0002220200000000, 0.0000749600000000, 0.0008833800000000 ] - [ 0.0002017600000000, 0.0001591500000000, -0.0013061400000000 ] - [ 0.0002796000000000, 0.0000608300000000, -0.0009731100000000 ] - [ 0.0001167300000000, 0.0001574700000000, -0.0008889200000000 ] - [ 0.0001970500000000, 0.0007041100000000, -0.0017027900000000 ] - [ 0.0013464300000000, -0.0003884100000000, 0.0013084400000000 ] - [ -0.0002024900000000, 0.0002784400000000, 0.0011489300000000 ] - [ 0.0003820400000000, 0.0000468600000000, 0.0011246900000000 ] - [ 0.0001412300000000, 0.0001689700000000, 0.0011895700000000 ] - [ 0.0099483100000000, 0.0175391400000000, 0.0103240600000000 ] - [ -0.0003699000000000, -0.0002360200000000, -0.0011288800000000 ] - [ 0.0004207700000000, -0.0000655200000000, -0.0011180700000000 ] - [ 0.0001235500000000, -0.0001738400000000, -0.0012016000000000 ] - [ 0.0096044600000000, 0.0177626900000000, -0.0126467600000000 ] - [ -0.0008834600000000, 0.0000235800000000, -0.0012316500000000 ] - [ -0.0000917500000000, 0.0001962200000000, -0.0012451900000000 ] - [ -0.0003889600000000, 0.0000877300000000, -0.0011614900000000 ] - [ 0.0008327200000000, -0.0006460900000000, 0.0010566500000000 ] - [ -0.0007152600000000, 0.0000166800000000, 0.0012159300000000 ] - [ -0.0001301400000000, -0.0002149200000000, 0.0012397200000000 ] - [ -0.0003713900000000, -0.0000921400000000, 0.0011737100000000 ] - [ -0.0045126400000000, 0.0051671400000000, 0.0006979200000000 ] - [ -0.0046721300000000, 0.0051751900000000, 0.0004990600000000 ] - [ -0.0039768400000000, 0.0053773000000000, 0.0001360200000000 ] - [ -0.0049321400000000, 0.0051684000000000, 0.0009275400000000 ] - [ -0.0041474200000000, -0.0051992500000000, -0.0000304900000000 ] - [ -0.0049765200000000, -0.0051373100000000, -0.0009330700000000 ] - [ -0.0047747700000000, -0.0051282000000000, -0.0012020700000000 ] - [ -0.0047452300000000, -0.0051366400000000, -0.0004588400000000 ] - [ 0.0047138900000000, 0.0051295700000000, -0.0010768700000000 ] - [ 0.0038841300000000, 0.0051938500000000, -0.0001749800000000 ] - [ 0.0040829400000000, 0.0052017000000000, 0.0000995300000000 ] - [ 0.0041139000000000, 0.0051937200000000, -0.0006472000000000 ] - [ 0.0043495900000000, -0.0051622000000000, 0.0004111400000000 ] - [ 0.0041854500000000, -0.0051559400000000, 0.0006077200000000 ] - [ 0.0048811700000000, -0.0049537000000000, 0.0009707800000000 ] - [ 0.0039263300000000, -0.0051617000000000, 0.0001799100000000 ] - [ 0.0036628100000000, -0.0052134000000000, -0.0003706900000000 ] - [ 0.0055448800000000, -0.0050548600000000, -0.0007765400000000 ] - [ 0.0042565900000000, -0.0051821400000000, -0.0004879200000000 ] - [ 0.0046144600000000, -0.0051648300000000, -0.0006128100000000 ] - [ 0.0026890000000000, 0.0054170300000000, -0.0000705000000000 ] - [ 0.0482189800000000, -0.0048575200000000, 0.0330336500000000 ] - [ 0.0042609500000000, 0.0051795000000000, 0.0005013500000000 ] - [ 0.0046250100000000, 0.0051609200000000, 0.0006167300000000 ] - [ 0.0407586600000000, -0.0156167000000000, -0.0332804700000000 ] - [ -0.0061686100000000, -0.0049128600000000, 0.0011808100000000 ] - [ -0.0042337900000000, -0.0051696200000000, 0.0004906100000000 ] - [ -0.0045982900000000, -0.0051508800000000, 0.0006063100000000 ] - [ -0.0033122500000000, 0.0052780400000000, -0.0003294200000000 ] - [ -0.0051957300000000, 0.0051171600000000, -0.0007351500000000 ] - [ -0.0042442600000000, 0.0051656300000000, -0.0004936800000000 ] - [ -0.0046023400000000, 0.0051482100000000, -0.0006186300000000 ] - [ -0.1139761800000000, -0.0177489400000000, 0.0007343800000000 ] - [ 0.0030058900000000, -0.0003206800000000, -0.0005573200000000 ] - [ -0.0005341600000000, -0.0001742500000000, -0.0005541400000000 ] - [ 0.0004608100000000, 0.0000806100000000, -0.0005540800000000 ] - [ -0.0030294800000000, 0.0007455000000000, 0.0005559800000000 ] - [ 0.0015213800000000, -0.0002088800000000, 0.0005542200000000 ] - [ -0.0005054100000000, 0.0001872500000000, 0.0005552600000000 ] - [ 0.0004412200000000, -0.0000745200000000, 0.0005557700000000 ] - [ 0.0009721200000000, 0.0007068600000000, 0.0024078700000000 ] - [ 0.0009706900000000, 0.0006974300000000, -0.0012867300000000 ] - [ 0.0008911000000000, -0.0001957000000000, -0.0002173200000000 ] - [ 0.0008903700000000, -0.0001950100000000, 0.0013278300000000 ] - [ 0.0003002300000000, -0.0000954800000000, -0.0001173500000000 ] - [ 0.0003044800000000, -0.0000938300000000, -0.0009911700000000 ] - [ 0.0003019300000000, -0.0008111400000000, -0.0017676700000000 ] - [ 0.0003030000000000, -0.0008121400000000, 0.0006595600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007365000000000, 0.0004256800000000, 0.0000897500000000 ] - [ 0.0021560000000000, 0.0001959100000000, 0.0017466300000000 ] - [ -0.0001844300000000, 0.0000003600000000, 0.0000567400000000 ] - [ -0.0001964400000000, -0.0000052200000000, -0.0000813800000000 ] - [ 0.0025754200000000, 0.0001927900000000, -0.0017462600000000 ] - [ -0.0003300100000000, 0.0004196700000000, -0.0000918100000000 ] - [ 0.0002106500000000, -0.0000051200000000, 0.0000815800000000 ] - [ 0.0002226100000000, 0.0000005400000000, -0.0000568900000000 ] - [ -0.0010258800000000, 0.0004760800000000, 0.0022444900000000 ] - [ 0.0004552600000000, 0.0000375900000000, 0.0001195700000000 ] - [ 0.0001909000000000, -0.0000282200000000, -0.0002733400000000 ] - [ 0.0001760700000000, -0.0000072400000000, -0.0000136900000000 ] - [ -0.0014333400000000, 0.0004731600000000, -0.0022431700000000 ] - [ 0.0000481600000000, 0.0000370800000000, -0.0001193700000000 ] - [ -0.0002145500000000, -0.0000260100000000, 0.0002709200000000 ] - [ -0.0002309900000000, -0.0000067900000000, 0.0000138700000000 ] - [ -0.0002264000000000, -0.0004448900000000, -0.0013745300000000 ] - [ -0.0003424100000000, -0.0001304400000000, -0.0010675600000000 ] - [ -0.0002489000000000, -0.0002377400000000, -0.0012497900000000 ] - [ -0.0003331500000000, -0.0001772000000000, -0.0012775200000000 ] - [ 0.0003619100000000, 0.0012124500000000, 0.0019317600000000 ] - [ -0.0008964900000000, 0.0006824700000000, 0.0017414600000000 ] - [ -0.0002376900000000, 0.0000897000000000, 0.0011171300000000 ] - [ -0.0002180200000000, 0.0001808700000000, 0.0012359600000000 ] - [ -0.0003864300000000, 0.0004186000000000, 0.0006231400000000 ] - [ 0.0008782400000000, 0.0009516800000000, 0.0004319400000000 ] - [ 0.0002945500000000, -0.0000819300000000, 0.0011287700000000 ] - [ 0.0002746000000000, -0.0001738700000000, 0.0012486100000000 ] - [ 0.0001699300000000, 0.0001335300000000, -0.0012970600000000 ] - [ 0.0002854500000000, -0.0001830200000000, -0.0009882800000000 ] - [ 0.0001778400000000, 0.0000863600000000, -0.0010864000000000 ] - [ 0.0002641700000000, 0.0000262700000000, -0.0011145800000000 ] - [ 0.0004975400000000, -0.0014751400000000, 0.0018146100000000 ] - [ 0.0002718500000000, 0.0000853000000000, 0.0011625600000000 ] - [ 0.0003030400000000, 0.0000099600000000, 0.0010346100000000 ] - [ 0.0002184800000000, 0.0001383200000000, 0.0011806900000000 ] - [ 0.0174335000000000, 0.0465321300000000, 0.0296661500000000 ] - [ 0.0002895900000000, -0.0000412300000000, -0.0011075400000000 ] - [ 0.0002680000000000, -0.0001272300000000, -0.0011996600000000 ] - [ 0.0002521400000000, -0.0001235300000000, -0.0011714500000000 ] - [ 0.0162235800000000, 0.0454518200000000, -0.0307830600000000 ] - [ -0.0002228500000000, 0.0002209700000000, -0.0012558800000000 ] - [ -0.0002439100000000, 0.0001366100000000, -0.0011653800000000 ] - [ -0.0002599100000000, 0.0001400000000000, -0.0011933300000000 ] - [ -0.0000126000000000, -0.0017287200000000, 0.0005640000000000 ] - [ -0.0002401900000000, -0.0001788900000000, 0.0012029300000000 ] - [ -0.0002086300000000, -0.0002540000000000, 0.0013313200000000 ] - [ -0.0002935900000000, -0.0001253800000000, 0.0011846400000000 ] - [ -0.0050213500000000, 0.0046694300000000, 0.0009817300000000 ] - [ -0.0046747300000000, 0.0050242100000000, 0.0006036600000000 ] - [ -0.0044963600000000, 0.0050821800000000, 0.0005197300000000 ] - [ -0.0044197200000000, 0.0051397600000000, 0.0005400600000000 ] - [ -0.0047568400000000, -0.0044353800000000, -0.0002664300000000 ] - [ -0.0045098300000000, -0.0049003600000000, -0.0005595900000000 ] - [ -0.0043673000000000, -0.0051523700000000, -0.0003330400000000 ] - [ -0.0043817500000000, -0.0051601300000000, -0.0005803500000000 ] - [ 0.0041018500000000, 0.0058950500000000, -0.0008442700000000 ] - [ 0.0043518100000000, 0.0054295200000000, -0.0005504000000000 ] - [ 0.0044936700000000, 0.0051772600000000, -0.0007769400000000 ] - [ 0.0044789700000000, 0.0051695000000000, -0.0005292700000000 ] - [ 0.0038425000000000, -0.0056602400000000, 0.0001296800000000 ] - [ 0.0041844300000000, -0.0053056500000000, 0.0005057600000000 ] - [ 0.0043627800000000, -0.0052480300000000, 0.0005908600000000 ] - [ 0.0044418000000000, -0.0051894600000000, 0.0005702700000000 ] - [ 0.0042942900000000, -0.0052737200000000, -0.0005002100000000 ] - [ 0.0045686900000000, -0.0067523700000000, -0.0004192400000000 ] - [ 0.0044095500000000, -0.0051677700000000, -0.0005654600000000 ] - [ 0.0044534100000000, -0.0051976300000000, -0.0005408400000000 ] - [ 0.0047412500000000, 0.0051972400000000, 0.0007878900000000 ] - [ -0.0045368600000000, 0.0103163100000000, -0.0065758200000000 ] - [ 0.0043823900000000, 0.0051800000000000, 0.0005289000000000 ] - [ 0.0045155100000000, 0.0051602500000000, 0.0006121500000000 ] - [ -0.0135610700000000, 0.0001217000000000, 0.0077993700000000 ] - [ -0.0041207900000000, -0.0051325200000000, 0.0003234900000000 ] - [ -0.0043450100000000, -0.0051694700000000, 0.0004977600000000 ] - [ -0.0044785300000000, -0.0051495700000000, 0.0005813500000000 ] - [ -0.0042993300000000, 0.0035815500000000, -0.0006910700000000 ] - [ -0.0045657100000000, 0.0050560800000000, -0.0006088000000000 ] - [ -0.0044065400000000, 0.0051321600000000, -0.0005680200000000 ] - [ -0.0044507300000000, 0.0051618700000000, -0.0005436600000000 ] - [ -0.0177629700000000, -0.1023810300000000, -0.0019392300000000 ] - [ -0.0003171400000000, -0.0000818500000000, -0.0005562400000000 ] - [ -0.0001707700000000, 0.0000161900000000, -0.0005547500000000 ] - [ 0.0000842600000000, -0.0000245600000000, -0.0005548800000000 ] - [ -0.0007472400000000, 0.0050255200000000, 0.0005574600000000 ] - [ 0.0002068000000000, 0.0001145200000000, 0.0005542600000000 ] - [ -0.0001891900000000, 0.0002939400000000, 0.0005542700000000 ] - [ 0.0000725700000000, 0.0000013200000000, 0.0005547200000000 ] - [ 0.0006983000000000, -0.0025176800000000, 0.0006463400000000 ] - [ 0.0006979900000000, -0.0025197200000000, 0.0004629300000000 ] - [ -0.0001994200000000, 0.0000408800000000, 0.0007216000000000 ] - [ -0.0001988600000000, 0.0000405700000000, 0.0003888000000000 ] - [ 0.0008113300000000, 0.0002996100000000, -0.0000416600000000 ] - [ 0.0008151500000000, 0.0002996100000000, -0.0010692000000000 ] - [ 0.0000975800000000, 0.0003004900000000, -0.0004887900000000 ] - [ 0.0000950100000000, 0.0002987300000000, -0.0006207900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012620300000000, 0.0013716900000000, -0.0012652300000000 ] - [ -0.0006106100000000, 0.0014800400000000, -0.0024709400000000 ] - [ -0.0001610600000000, 0.0000648000000000, 0.0004708700000000 ] - [ -0.0002546700000000, 0.0000607000000000, 0.0004782500000000 ] - [ 0.0006106100000000, -0.0014800400000000, -0.0024709400000000 ] - [ 0.0012620300000000, -0.0013716900000000, -0.0012652300000000 ] - [ 0.0002546700000000, -0.0000607000000000, 0.0004782500000000 ] - [ 0.0001610600000000, -0.0000648000000000, 0.0004708700000000 ] - [ -0.0002362100000000, 0.0006678400000000, 0.0017028200000000 ] - [ 0.0003546000000000, 0.0000394300000000, -0.0000604300000000 ] - [ 0.0001931400000000, -0.0001317800000000, 0.0006103500000000 ] - [ 0.0001516700000000, -0.0000006700000000, 0.0001864200000000 ] - [ 0.0002362100000000, -0.0006678400000000, 0.0017028200000000 ] - [ -0.0003546000000000, -0.0000394300000000, -0.0000604300000000 ] - [ -0.0001931400000000, 0.0001317800000000, 0.0006103500000000 ] - [ -0.0001516700000000, 0.0000006700000000, 0.0001864200000000 ] - [ -0.0004667500000000, -0.0002718100000000, -0.0016133100000000 ] - [ -0.0000678100000000, -0.0002241400000000, -0.0014501900000000 ] - [ -0.0000837400000000, -0.0005183700000000, -0.0014162500000000 ] - [ -0.0003783800000000, -0.0000923000000000, -0.0012520600000000 ] - [ -0.0012903500000000, 0.0002724000000000, 0.0013157000000000 ] - [ 0.0004070300000000, 0.0002546900000000, 0.0012452400000000 ] - [ -0.0001869600000000, -0.0000901100000000, 0.0007228800000000 ] - [ -0.0003881100000000, -0.0000488600000000, 0.0007882700000000 ] - [ -0.0004070300000000, -0.0002546900000000, 0.0012452400000000 ] - [ 0.0012903500000000, -0.0002724000000000, 0.0013157000000000 ] - [ 0.0003881100000000, 0.0000488600000000, 0.0007882700000000 ] - [ 0.0001869600000000, 0.0000901100000000, 0.0007228800000000 ] - [ 0.0000678100000000, 0.0002241400000000, -0.0014501900000000 ] - [ 0.0004667500000000, 0.0002718100000000, -0.0016133100000000 ] - [ 0.0003783800000000, 0.0000923000000000, -0.0012520600000000 ] - [ 0.0000837400000000, 0.0005183700000000, -0.0014162500000000 ] - [ 0.0002018000000000, 0.0014547300000000, 0.0023978800000000 ] - [ 0.0001685200000000, 0.0003801200000000, 0.0014727200000000 ] - [ 0.0002472600000000, -0.0000520900000000, 0.0006995200000000 ] - [ 0.0002710800000000, 0.0000152000000000, 0.0008919100000000 ] - [ 0.0112777200000000, 0.0304934600000000, 0.0236719000000000 ] - [ 0.0002865800000000, 0.0002169300000000, -0.0003968800000000 ] - [ 0.0002382600000000, -0.0003040200000000, -0.0016475300000000 ] - [ 0.0002466700000000, -0.0002634200000000, -0.0015233900000000 ] - [ -0.0112777200000000, -0.0304934600000000, 0.0236719000000000 ] - [ -0.0002865800000000, -0.0002169300000000, -0.0003968800000000 ] - [ -0.0002382600000000, 0.0003040200000000, -0.0016475300000000 ] - [ -0.0002466700000000, 0.0002634200000000, -0.0015233900000000 ] - [ -0.0002018000000000, -0.0014547300000000, 0.0023978800000000 ] - [ -0.0001685200000000, -0.0003801200000000, 0.0014727200000000 ] - [ -0.0002472600000000, 0.0000520900000000, 0.0006995200000000 ] - [ -0.0002710800000000, -0.0000152000000000, 0.0008919100000000 ] - [ -0.0036270800000000, 0.0052536800000000, 0.0001195300000000 ] - [ -0.0048436200000000, 0.0051208800000000, 0.0006031300000000 ] - [ -0.0043185800000000, 0.0052803700000000, 0.0002268600000000 ] - [ -0.0041349900000000, 0.0051617600000000, 0.0002885600000000 ] - [ -0.0037853600000000, -0.0052257700000000, -0.0009552800000000 ] - [ -0.0049288500000000, -0.0051104400000000, -0.0007621300000000 ] - [ -0.0050119800000000, -0.0050144000000000, -0.0009608600000000 ] - [ -0.0043062000000000, -0.0051736100000000, -0.0007433000000000 ] - [ 0.0037853600000000, 0.0052257700000000, -0.0009552800000000 ] - [ 0.0049288500000000, 0.0051104400000000, -0.0007621300000000 ] - [ 0.0050119800000000, 0.0050144000000000, -0.0009608600000000 ] - [ 0.0043062000000000, 0.0051736100000000, -0.0007433000000000 ] - [ 0.0036270800000000, -0.0052536800000000, 0.0001195300000000 ] - [ 0.0048436200000000, -0.0051208800000000, 0.0006031300000000 ] - [ 0.0043185800000000, -0.0052803700000000, 0.0002268600000000 ] - [ 0.0041349900000000, -0.0051617600000000, 0.0002885600000000 ] - [ 0.0042255400000000, -0.0052918400000000, -0.0001783800000000 ] - [ 0.0042971900000000, -0.0047597400000000, 0.0009445600000000 ] - [ 0.0045766300000000, -0.0051262000000000, -0.0008341000000000 ] - [ 0.0046693500000000, -0.0051051300000000, -0.0009285200000000 ] - [ 0.0051974500000000, 0.0051588400000000, 0.0013518800000000 ] - [ 0.0354327800000000, -0.0022976000000000, 0.0276587600000000 ] - [ 0.0042626600000000, 0.0052077100000000, 0.0002727800000000 ] - [ 0.0042267200000000, 0.0052176300000000, 0.0001916200000000 ] - [ -0.0354327800000000, 0.0022976000000000, 0.0276587600000000 ] - [ -0.0051974500000000, -0.0051588400000000, 0.0013518800000000 ] - [ -0.0042267200000000, -0.0052176300000000, 0.0001916200000000 ] - [ -0.0042626600000000, -0.0052077100000000, 0.0002727800000000 ] - [ -0.0042971900000000, 0.0047597400000000, 0.0009445600000000 ] - [ -0.0042255400000000, 0.0052918400000000, -0.0001783800000000 ] - [ -0.0046693500000000, 0.0051051300000000, -0.0009285200000000 ] - [ -0.0045766300000000, 0.0051262000000000, -0.0008341000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1016974000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029442300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004916900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002883700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049501700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005225100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016712800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013375500000000 ] - [ 0.0018511900000000, 0.0000937000000000, 0.0011711400000000 ] - [ -0.0018511900000000, -0.0000937000000000, 0.0011711400000000 ] - [ -0.0007715000000000, 0.0001657400000000, 0.0016878000000000 ] - [ 0.0007715000000000, -0.0001657400000000, 0.0016878000000000 ] - [ 0.0012116600000000, 0.0000653400000000, 0.0002243600000000 ] - [ -0.0012116600000000, -0.0000653400000000, 0.0002243600000000 ] - [ -0.0004362600000000, 0.0005146800000000, 0.0002258000000000 ] - [ 0.0004362600000000, -0.0005146800000000, 0.0002258000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0008546000000000, -0.0013699900000000, 0.0012613900000000 ] - [ 0.0002053800000000, -0.0014763000000000, 0.0024725700000000 ] - [ -0.0002459700000000, -0.0000649900000000, -0.0004720900000000 ] - [ -0.0001525200000000, -0.0000608800000000, -0.0004791800000000 ] - [ -0.0002053800000000, 0.0014763000000000, 0.0024725700000000 ] - [ -0.0008546000000000, 0.0013699900000000, 0.0012613900000000 ] - [ 0.0001525200000000, 0.0000608800000000, -0.0004791800000000 ] - [ 0.0002459700000000, 0.0000649900000000, -0.0004720900000000 ] - [ 0.0006453100000000, -0.0006604900000000, -0.0017026000000000 ] - [ 0.0000524700000000, -0.0000388800000000, 0.0000590200000000 ] - [ 0.0002130100000000, 0.0001321300000000, -0.0006132200000000 ] - [ 0.0002554400000000, 0.0000006500000000, -0.0001870500000000 ] - [ -0.0006453100000000, 0.0006604900000000, -0.0017026000000000 ] - [ -0.0000524700000000, 0.0000388800000000, 0.0000590200000000 ] - [ -0.0002130100000000, -0.0001321300000000, -0.0006132200000000 ] - [ -0.0002554400000000, -0.0000006500000000, -0.0001870500000000 ] - [ -0.0000440700000000, 0.0000078700000000, -0.0007521800000000 ] - [ -0.0004432600000000, -0.0000419200000000, -0.0009169300000000 ] - [ -0.0004278600000000, 0.0002533200000000, -0.0009505700000000 ] - [ -0.0001319800000000, -0.0001731600000000, -0.0011154800000000 ] - [ 0.0007713900000000, -0.0000024700000000, 0.0010478700000000 ] - [ -0.0009170500000000, 0.0000130700000000, 0.0011210900000000 ] - [ -0.0003243800000000, 0.0003565100000000, 0.0016430300000000 ] - [ -0.0001227700000000, 0.0003139900000000, 0.0015767400000000 ] - [ 0.0009170500000000, -0.0000130700000000, 0.0011210900000000 ] - [ -0.0007713900000000, 0.0000024700000000, 0.0010478700000000 ] - [ 0.0001227700000000, -0.0003139900000000, 0.0015767400000000 ] - [ 0.0003243800000000, -0.0003565100000000, 0.0016430300000000 ] - [ 0.0004432600000000, 0.0000419200000000, -0.0009169300000000 ] - [ 0.0000440700000000, -0.0000078700000000, -0.0007521800000000 ] - [ 0.0001319800000000, 0.0001731600000000, -0.0011154800000000 ] - [ 0.0004278600000000, -0.0002533200000000, -0.0009505700000000 ] - [ 0.0003094900000000, -0.0012002900000000, -0.0000355200000000 ] - [ 0.0003425800000000, -0.0001145700000000, 0.0008926100000000 ] - [ 0.0002633000000000, 0.0003179500000000, 0.0016664900000000 ] - [ 0.0002400200000000, 0.0002503800000000, 0.0014735100000000 ] - [ -0.0104826200000000, -0.0300221800000000, -0.0258364900000000 ] - [ 0.0002253200000000, -0.0004807700000000, -0.0019687900000000 ] - [ 0.0002725300000000, 0.0000379200000000, -0.0007201000000000 ] - [ 0.0002643400000000, -0.0000021900000000, -0.0008441600000000 ] - [ 0.0104826200000000, 0.0300221800000000, -0.0258364900000000 ] - [ -0.0002253200000000, 0.0004807700000000, -0.0019687900000000 ] - [ -0.0002725300000000, -0.0000379200000000, -0.0007201000000000 ] - [ -0.0002643400000000, 0.0000021900000000, -0.0008441600000000 ] - [ -0.0003094900000000, 0.0012002900000000, -0.0000355200000000 ] - [ -0.0003425800000000, 0.0001145700000000, 0.0008926100000000 ] - [ -0.0002633000000000, -0.0003179500000000, 0.0016664900000000 ] - [ -0.0002400200000000, -0.0002503800000000, 0.0014735100000000 ] - [ -0.0052406000000000, 0.0050753000000000, 0.0009948100000000 ] - [ -0.0040190300000000, 0.0052099200000000, 0.0005079400000000 ] - [ -0.0045432700000000, 0.0050505900000000, 0.0008842500000000 ] - [ -0.0047289800000000, 0.0051681900000000, 0.0008228100000000 ] - [ -0.0050739500000000, -0.0051036600000000, -0.0001599200000000 ] - [ -0.0039366300000000, -0.0052200500000000, -0.0003517400000000 ] - [ -0.0038485700000000, -0.0053165200000000, -0.0001514300000000 ] - [ -0.0045588000000000, -0.0051564000000000, -0.0003703300000000 ] - [ 0.0050739500000000, 0.0051036600000000, -0.0001599200000000 ] - [ 0.0039366300000000, 0.0052200500000000, -0.0003517400000000 ] - [ 0.0038485700000000, 0.0053165200000000, -0.0001514300000000 ] - [ 0.0045588000000000, 0.0051564000000000, -0.0003703300000000 ] - [ 0.0052406000000000, -0.0050753000000000, 0.0009948100000000 ] - [ 0.0040190300000000, -0.0052099200000000, 0.0005079400000000 ] - [ 0.0045432700000000, -0.0050505900000000, 0.0008842500000000 ] - [ 0.0047289800000000, -0.0051681900000000, 0.0008228100000000 ] - [ 0.0046380800000000, -0.0050381800000000, -0.0009352500000000 ] - [ 0.0045691600000000, -0.0055690500000000, -0.0020608800000000 ] - [ 0.0042865200000000, -0.0052040800000000, -0.0002793400000000 ] - [ 0.0041935100000000, -0.0052253000000000, -0.0001847700000000 ] - [ 0.0036654000000000, 0.0051705700000000, -0.0002388800000000 ] - [ -0.0274583200000000, 0.0128303700000000, -0.0268584900000000 ] - [ 0.0046012300000000, 0.0051224100000000, 0.0008390700000000 ] - [ 0.0046369500000000, 0.0051125700000000, 0.0009196900000000 ] - [ 0.0274583200000000, -0.0128303700000000, -0.0268584900000000 ] - [ -0.0036654000000000, -0.0051705700000000, -0.0002388800000000 ] - [ -0.0046369500000000, -0.0051125700000000, 0.0009196900000000 ] - [ -0.0046012300000000, -0.0051224100000000, 0.0008390700000000 ] - [ -0.0045691600000000, 0.0055690500000000, -0.0020608800000000 ] - [ -0.0046380800000000, 0.0050381800000000, -0.0009352500000000 ] - [ -0.0041935100000000, 0.0052253000000000, -0.0001847700000000 ] - [ -0.0042865200000000, 0.0052040800000000, -0.0002793400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1008909100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018242400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016132100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014043200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060816600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016363500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005586300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002241000000000 ] - [ -0.0018435800000000, -0.0000895300000000, -0.0000572100000000 ] - [ 0.0018435800000000, 0.0000895300000000, -0.0000572100000000 ] - [ 0.0007741000000000, -0.0001670300000000, -0.0005740800000000 ] - [ -0.0007741000000000, 0.0001670300000000, -0.0005740800000000 ] - [ -0.0012156200000000, -0.0000663900000000, -0.0013423100000000 ] - [ 0.0012156200000000, 0.0000663900000000, -0.0013423100000000 ] - [ 0.0004377400000000, -0.0005132700000000, -0.0013403400000000 ] - [ -0.0004377400000000, 0.0005132700000000, -0.0013403400000000 ]