# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7bf1c1f-d396-42db-bf86-b2961c170983/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 ScGaO3 / P6_3/mmc (194) / materials id 754165](https://mdr.nims.go.jp/datasets/6985fe68-29aa-4417-aa9e-580c3d32dd26) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.289032140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.644516080000000, 2.848385400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.732205470000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Ga # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 69.723000 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916466530000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583533470000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416466530000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083533470000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.304040811227828, 0.175538044479658, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.351076086824487, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.085235465962224 ] # c*unit_cell: lattice: - [ 3.289032140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.644516080000000, 2.848385400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.732205470000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916466530000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583533470000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416466530000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083533470000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 9.867096420000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.933548240000000, 8.545156200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.732205470000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 10 - symbol: Sc # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 10 - symbol: Sc # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 10 - symbol: Sc # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 44.955912 reduced_to: 10 - symbol: Sc # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 44.955912 reduced_to: 10 - symbol: Sc # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 44.955912 reduced_to: 10 - symbol: Sc # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 44.955912 reduced_to: 10 - symbol: Sc # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 44.955912 reduced_to: 10 - symbol: Sc # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 44.955912 reduced_to: 10 - symbol: Ga # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.916466530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.916466530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.916466530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.916466530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.916466530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.916466530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.916466530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.916466530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.916466530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.583533470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.583533470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.583533470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.583533470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.583533470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.583533470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.583533470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.583533470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.583533470000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.416466530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.416466530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.416466530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.416466530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.416466530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.416466530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.416466530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.416466530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.416466530000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.083533470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.083533470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.083533470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.083533470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.083533470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.083533470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.083533470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.083533470000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.083533470000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Sc) - [ 4.265691630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.265691630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.203515730000000 ]- # 2 (Sc) - [ 4.265691630000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.265691630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.203515730000000 ]- # 3 (Ga) - [ 2.844975250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.844975250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.677647170000000 ]- # 4 (Ga) - [ 2.844975250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.844975250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.677647170000000 ]- # 5 (O) - [ -2.425464770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.425464770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.483754970000000 ]- # 6 (O) - [ -2.259737350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.259737350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.913652960000000 ]- # 7 (O) - [ -2.425464770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.425464770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.483754970000000 ]- # 8 (O) - [ -2.259737350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.259737350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.913652960000000 ]- # 9 (O) - [ -2.425464770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.425464770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.483754970000000 ]- # 10 (O) - [ -2.425464770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.425464770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.483754970000000 ]dielectric_constant: - [ 4.568992790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.568992790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.384938690000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1542051800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0423695800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0418525800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012990000000000, -0.0250472000000000, 0.0068540400000000 ] - [ -0.0014007200000000, 0.0251345200000000, -0.0068963000000000 ] - [ 0.0061890400000000, 0.0000208800000000, 0.0000057400000000 ] - [ -0.0014007200000000, -0.0251345200000000, 0.0068963000000000 ] - [ 0.0061890400000000, -0.0000208800000000, -0.0000057400000000 ] - [ -0.0012990000000000, 0.0250472000000000, -0.0068540400000000 ] - [ -0.0020324900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010015300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010252200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005648800000000, -0.0009238400000000, -0.0009301800000000 ] - [ -0.0005781300000000, 0.0009056400000000, 0.0009364900000000 ] - [ 0.0011524100000000, 0.0000012800000000, -0.0000002500000000 ] - [ -0.0005781300000000, -0.0009056400000000, -0.0009364900000000 ] - [ 0.0011524100000000, -0.0000012800000000, 0.0000002500000000 ] - [ -0.0005648800000000, 0.0009238400000000, 0.0009301800000000 ] - [ -0.0021312800000000, -0.0000778900000000, 0.0000562200000000 ] - [ 0.0006941600000000, 0.0033352600000000, -0.0033923800000000 ] - [ 0.0007310300000000, -0.0033265000000000, 0.0033679900000000 ] - [ 0.0024857800000000, -0.0020393300000000, -0.0002729800000000 ] - [ 0.0025582200000000, 0.0019813700000000, 0.0002762400000000 ] - [ -0.0050568900000000, 0.0000142000000000, 0.0000003200000000 ] - [ -0.0022764700000000, 0.0000743000000000, -0.0205684300000000 ] - [ 0.0060036500000000, 0.0000388600000000, -0.0000092900000000 ] - [ -0.0021334200000000, -0.0000103200000000, 0.0204587200000000 ] - [ -0.0022764700000000, -0.0000743000000000, 0.0205684300000000 ] - [ 0.0060036500000000, -0.0000388600000000, 0.0000092900000000 ] - [ -0.0021334200000000, 0.0000103200000000, -0.0204587200000000 ] - [ -0.0050568900000000, -0.0000142000000000, -0.0000003200000000 ] - [ 0.0024857800000000, 0.0020393300000000, 0.0002729800000000 ] - [ 0.0025582200000000, -0.0019813700000000, -0.0002762400000000 ] - [ 0.0006941600000000, -0.0033352600000000, 0.0033923800000000 ] - [ 0.0007310300000000, 0.0033265000000000, -0.0033679900000000 ] - [ -0.0021312800000000, 0.0000778900000000, -0.0000562200000000 ] - [ 0.0166574900000000, -0.0000597900000000, 0.0000676900000000 ] - [ -0.0047655500000000, -0.0049688000000000, 0.0026827800000000 ] - [ -0.0047694200000000, 0.0049370800000000, -0.0026598500000000 ] - [ -0.0017581600000000, 0.0051082400000000, -0.0010280300000000 ] - [ -0.0017671700000000, -0.0051115000000000, 0.0010422700000000 ] - [ 0.0038111000000000, -0.0000171500000000, -0.0000045100000000 ] - [ 0.0172136500000000, -0.0002925000000000, -0.0012113200000000 ] - [ -0.0106133000000000, 0.0000113300000000, 0.0000109300000000 ] - [ 0.0159429500000000, -0.0003794700000000, 0.0005817400000000 ] - [ 0.0115917100000000, -0.0000260100000000, -0.0000345100000000 ] - [ -0.0057642700000000, -0.0021610300000000, 0.0038534100000000 ] - [ -0.0057710300000000, 0.0021339200000000, -0.0038342800000000 ] - [ 0.0012310300000000, 0.0010989800000000, -0.0002216700000000 ] - [ 0.0012413000000000, -0.0010735900000000, 0.0002067900000000 ] - [ -0.0019865000000000, -0.0000070200000000, 0.0000028100000000 ] - [ 0.0005435500000000, 0.0066050100000000, 0.0036347900000000 ] - [ -0.0010287600000000, 0.0000057900000000, 0.0000016300000000 ] - [ 0.0005261400000000, -0.0065866800000000, -0.0036239800000000 ] - [ 0.0004141600000000, -0.0000007300000000, -0.0000158900000000 ] - [ -0.0001890500000000, -0.0008518400000000, 0.0007889600000000 ] - [ -0.0002078100000000, 0.0008559300000000, -0.0007955700000000 ] - [ -0.0006415000000000, 0.0006011400000000, 0.0006017800000000 ] - [ -0.0006402800000000, -0.0005991900000000, -0.0006151700000000 ] - [ 0.0012808100000000, -0.0000097800000000, -0.0000020400000000 ] - [ 0.0008770700000000, -0.0002651800000000, 0.0007892500000000 ] - [ -0.0016800100000000, 0.0000028000000000, -0.0000023100000000 ] - [ 0.0008727800000000, 0.0002669300000000, -0.0008218600000000 ] - [ 0.0115917100000000, 0.0000260100000000, 0.0000345100000000 ] - [ -0.0057642700000000, 0.0021610300000000, -0.0038534100000000 ] - [ -0.0057710300000000, -0.0021339200000000, 0.0038342800000000 ] - [ 0.0005261400000000, 0.0065866800000000, 0.0036239800000000 ] - [ 0.0005435500000000, -0.0066050100000000, -0.0036347900000000 ] - [ -0.0010287600000000, -0.0000057900000000, -0.0000016300000000 ] - [ 0.0012413000000000, 0.0010735900000000, -0.0002067900000000 ] - [ -0.0019865000000000, 0.0000070200000000, -0.0000028100000000 ] - [ 0.0012310300000000, -0.0010989800000000, 0.0002216700000000 ] - [ 0.0008770700000000, 0.0002651800000000, -0.0007892500000000 ] - [ -0.0016800100000000, -0.0000028000000000, 0.0000023100000000 ] - [ 0.0008727800000000, -0.0002669300000000, 0.0008218600000000 ] - [ 0.0012808100000000, 0.0000097800000000, 0.0000020400000000 ] - [ -0.0006415000000000, -0.0006011400000000, -0.0006017800000000 ] - [ -0.0006402800000000, 0.0005991900000000, 0.0006151700000000 ] - [ -0.0001890500000000, 0.0008518400000000, -0.0007889600000000 ] - [ -0.0002078100000000, -0.0008559300000000, 0.0007955700000000 ] - [ 0.0004141600000000, 0.0000007300000000, 0.0000158900000000 ] - [ 0.0172136500000000, 0.0002925000000000, 0.0012113200000000 ] - [ -0.0106133000000000, -0.0000113300000000, -0.0000109300000000 ] - [ 0.0159429500000000, 0.0003794700000000, -0.0005817400000000 ] - [ 0.0038111000000000, 0.0000171500000000, 0.0000045100000000 ] - [ -0.0017581600000000, -0.0051082400000000, 0.0010280300000000 ] - [ -0.0017671700000000, 0.0051115000000000, -0.0010422700000000 ] - [ -0.0047655500000000, 0.0049688000000000, -0.0026827800000000 ] - [ -0.0047694200000000, -0.0049370800000000, 0.0026598500000000 ] - [ 0.0166574900000000, 0.0000597900000000, -0.0000676900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0698625900000000 ] - [ -0.0000573000000000, -0.0079371000000000, -0.0141807600000000 ] - [ 0.0000573000000000, -0.0079371000000000, -0.0141807600000000 ] - [ 0.0069023800000000, 0.0039189200000000, -0.0141807600000000 ] - [ -0.0069023800000000, 0.0039189200000000, -0.0141807600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026460400000000 ] - [ 0.0068450800000000, 0.0040181800000000, -0.0141807600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026499500000000 ] - [ -0.0068450800000000, 0.0040181800000000, -0.0141807600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0121583300000000 ] - [ 0.0000075900000000, -0.0010795600000000, 0.0038999500000000 ] - [ -0.0000075900000000, -0.0010795600000000, 0.0038999500000000 ] - [ 0.0009311300000000, 0.0005463500000000, 0.0038999500000000 ] - [ -0.0009311300000000, 0.0005463500000000, 0.0038999500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021918300000000 ] - [ 0.0009387200000000, 0.0005332100000000, 0.0038999500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021988900000000 ] - [ -0.0009387200000000, 0.0005332100000000, 0.0038999500000000 ] - [ 0.0000000000000000, -0.0140653500000000, 0.0133630100000000 ] - [ -0.0022628100000000, -0.0013064400000000, 0.0005202700000000 ] - [ 0.0022628100000000, -0.0013064400000000, 0.0005202700000000 ] - [ -0.0014606100000000, -0.0008432900000000, 0.0002329200000000 ] - [ 0.0014606100000000, -0.0008432900000000, 0.0002329200000000 ] - [ 0.0000000000000000, 0.0026128700000000, 0.0005202700000000 ] - [ -0.0121809500000000, 0.0070326700000000, 0.0133630100000000 ] - [ 0.0000000000000000, 0.0016865700000000, 0.0002329200000000 ] - [ 0.0121809500000000, 0.0070326700000000, 0.0133630100000000 ] - [ 0.0122450700000000, 0.0070696900000000, 0.0133828600000000 ] - [ 0.0000000000000000, 0.0016060500000000, 0.0002068900000000 ] - [ -0.0122450700000000, 0.0070696900000000, 0.0133828600000000 ] - [ 0.0000000000000000, 0.0025973100000000, 0.0004977900000000 ] - [ 0.0013908800000000, -0.0008030200000000, 0.0002068900000000 ] - [ -0.0013908800000000, -0.0008030200000000, 0.0002068900000000 ] - [ 0.0022493400000000, -0.0012986600000000, 0.0004977900000000 ] - [ -0.0022493400000000, -0.0012986600000000, 0.0004977900000000 ] - [ 0.0000000000000000, -0.0141393900000000, 0.0133828600000000 ] - [ 0.0000000000000000, -0.0053785200000000, 0.0177104700000000 ] - [ 0.0006167700000000, 0.0003560900000000, 0.0039637600000000 ] - [ -0.0006167700000000, 0.0003560900000000, 0.0039637600000000 ] - [ -0.0006115000000000, -0.0003530500000000, 0.0031681800000000 ] - [ 0.0006115000000000, -0.0003530500000000, 0.0031681800000000 ] - [ 0.0000000000000000, -0.0007121800000000, 0.0039637600000000 ] - [ -0.0046579300000000, 0.0026892600000000, 0.0177104700000000 ] - [ 0.0000000000000000, 0.0007061000000000, 0.0031681800000000 ] - [ 0.0046579300000000, 0.0026892600000000, 0.0177104700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0183664000000000 ] - [ 0.0034679300000000, 0.0010516500000000, -0.0014682700000000 ] - [ -0.0034679300000000, 0.0010516500000000, -0.0014682700000000 ] - [ -0.0026447200000000, 0.0024774900000000, -0.0014682700000000 ] - [ 0.0026447200000000, 0.0024774900000000, -0.0014682700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000856100000000 ] - [ 0.0008232100000000, -0.0035291400000000, -0.0014682700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000188100000000 ] - [ -0.0008232100000000, -0.0035291400000000, -0.0014682700000000 ] - [ 0.0000000000000000, 0.0020147300000000, -0.0052020600000000 ] - [ 0.0002542800000000, 0.0001468100000000, -0.0023778200000000 ] - [ -0.0002542800000000, 0.0001468100000000, -0.0023778200000000 ] - [ 0.0002529500000000, 0.0001460400000000, -0.0023793200000000 ] - [ -0.0002529500000000, 0.0001460400000000, -0.0023793200000000 ] - [ 0.0000000000000000, -0.0002936100000000, -0.0023778200000000 ] - [ 0.0017448000000000, -0.0010073600000000, -0.0052020600000000 ] - [ 0.0000000000000000, -0.0002920900000000, -0.0023793200000000 ] - [ -0.0017448000000000, -0.0010073600000000, -0.0052020600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0185936900000000 ] - [ -0.0034694600000000, 0.0010833100000000, -0.0014479900000000 ] - [ 0.0034694600000000, 0.0010833100000000, -0.0014479900000000 ] - [ 0.0007965500000000, -0.0035462900000000, -0.0014479900000000 ] - [ -0.0007965500000000, -0.0035462900000000, -0.0014479900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000324500000000 ] - [ -0.0026729000000000, 0.0024629800000000, -0.0014479900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000967000000000 ] - [ 0.0026729000000000, 0.0024629800000000, -0.0014479900000000 ] - [ -0.0017852000000000, -0.0010306800000000, -0.0051996300000000 ] - [ 0.0000000000000000, -0.0002972500000000, -0.0023642600000000 ] - [ 0.0017852000000000, -0.0010306800000000, -0.0051996300000000 ] - [ 0.0000000000000000, -0.0002855100000000, -0.0023570300000000 ] - [ -0.0002574300000000, 0.0001486300000000, -0.0023642600000000 ] - [ 0.0002574300000000, 0.0001486300000000, -0.0023642600000000 ] - [ -0.0002472500000000, 0.0001427500000000, -0.0023570300000000 ] - [ 0.0002472500000000, 0.0001427500000000, -0.0023570300000000 ] - [ 0.0000000000000000, 0.0020613700000000, -0.0051996300000000 ] - [ 0.0050548600000000, 0.0029184200000000, 0.0178553600000000 ] - [ 0.0000000000000000, 0.0007088300000000, 0.0031794400000000 ] - [ -0.0050548600000000, 0.0029184200000000, 0.0178553600000000 ] - [ 0.0000000000000000, -0.0006916900000000, 0.0039719700000000 ] - [ 0.0006138600000000, -0.0003544100000000, 0.0031794400000000 ] - [ -0.0006138600000000, -0.0003544100000000, 0.0031794400000000 ] - [ -0.0005990200000000, 0.0003458500000000, 0.0039719700000000 ] - [ 0.0005990200000000, 0.0003458500000000, 0.0039719700000000 ] - [ 0.0000000000000000, -0.0058368500000000, 0.0178553600000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0021284200000000, 0.0000335900000000, -0.0000294600000000 ] - [ 0.0006990300000000, -0.0033366600000000, 0.0022676900000000 ] - [ 0.0007272400000000, 0.0033254600000000, -0.0022442500000000 ] - [ -0.0021608200000000, 0.0000305800000000, -0.0121895100000000 ] - [ -0.0022453900000000, -0.0000554400000000, 0.0122363100000000 ] - [ 0.0060015700000000, 0.0000101000000000, 0.0000082200000000 ] - [ 0.0025138500000000, -0.0020001100000000, -0.0014258700000000 ] - [ -0.0050563700000000, -0.0000090000000000, 0.0000038500000000 ] - [ 0.0025319600000000, 0.0020169400000000, 0.0014269400000000 ] - [ -0.0021284200000000, 0.0000335900000000, 0.0000294600000000 ] - [ 0.0006990300000000, -0.0033366600000000, -0.0022676900000000 ] - [ 0.0007272400000000, 0.0033254600000000, 0.0022442500000000 ] - [ -0.0021608200000000, 0.0000305800000000, 0.0121895100000000 ] - [ -0.0022453900000000, -0.0000554400000000, -0.0122363100000000 ] - [ 0.0060015700000000, 0.0000101000000000, -0.0000082200000000 ] - [ 0.0025138500000000, -0.0020001100000000, 0.0014258700000000 ] - [ -0.0050563700000000, -0.0000090000000000, -0.0000038500000000 ] - [ 0.0025319600000000, 0.0020169400000000, -0.0014269400000000 ] - [ -0.2027524100000000, -0.0029469700000000, 0.0000000000000000 ] - [ 0.0284949600000000, -0.0069695400000000, 0.0000000000000000 ] - [ 0.0282443800000000, 0.0070264900000000, 0.0000000000000000 ] - [ -0.0024119900000000, -0.0247196300000000, 0.0000000000000000 ] - [ -0.0022892600000000, 0.0247489100000000, 0.0000000000000000 ] - [ 0.0052175100000000, 0.0000194000000000, 0.0000000000000000 ] - [ -0.0024371900000000, -0.0107327500000000, 0.0000000000000000 ] - [ 0.0052190300000000, 0.0000329500000000, 0.0000000000000000 ] - [ -0.0022690900000000, 0.0107426500000000, 0.0000000000000000 ] - [ -0.0000022900000000, -0.0002455900000000, 0.0000000000000000 ] - [ -0.0000373100000000, -0.0000445800000000, 0.0000000000000000 ] - [ 0.0001095400000000, 0.0001811800000000, 0.0000000000000000 ] - [ -0.0003177200000000, -0.0000156800000000, 0.0000000000000000 ] - [ 0.0001433900000000, -0.0000447000000000, 0.0000000000000000 ] - [ 0.0002210000000000, 0.0000848300000000, 0.0000000000000000 ] - [ -0.0001465700000000, -0.0000518100000000, 0.0000000000000000 ] - [ -0.0001233800000000, 0.0000606200000000, 0.0000000000000000 ] - [ 0.0002945700000000, 0.0000608300000000, 0.0000000000000000 ] - [ 0.0159456400000000, 0.0000069200000000, -0.0001369200000000 ] - [ -0.0055308700000000, 0.0017528700000000, -0.0066025300000000 ] - [ -0.0055167000000000, -0.0017525400000000, 0.0065839900000000 ] - [ 0.0009346700000000, 0.0054307800000000, 0.0072914300000000 ] - [ 0.0009315800000000, -0.0054488500000000, -0.0073033400000000 ] - [ -0.0016911000000000, -0.0000111200000000, 0.0000092500000000 ] - [ 0.0009058000000000, 0.0019965900000000, 0.0007146400000000 ] - [ -0.0013031500000000, 0.0000034600000000, -0.0000008200000000 ] - [ 0.0008896500000000, -0.0019947600000000, -0.0006943100000000 ] - [ 0.0176402700000000, 0.0002837700000000, 0.0000000000000000 ] - [ -0.0032586600000000, 0.0042089100000000, 0.0000000000000000 ] - [ -0.0032352200000000, -0.0042117700000000, 0.0000000000000000 ] - [ 0.0618122200000000, -0.0253304900000000, 0.0000000000000000 ] - [ 0.0655541200000000, 0.0278550700000000, 0.0000000000000000 ] - [ -0.0086202300000000, -0.0000141200000000, 0.0000000000000000 ] - [ -0.0020934800000000, 0.0037705400000000, 0.0000000000000000 ] - [ 0.0040480700000000, -0.0000030400000000, 0.0000000000000000 ] - [ -0.0021270100000000, -0.0037477500000000, 0.0000000000000000 ] - [ 0.0159456400000000, 0.0000069200000000, 0.0001369200000000 ] - [ -0.0055308700000000, 0.0017528700000000, 0.0066025300000000 ] - [ -0.0055167000000000, -0.0017525400000000, -0.0065839900000000 ] - [ 0.0009346700000000, 0.0054307800000000, -0.0072914300000000 ] - [ 0.0009315800000000, -0.0054488500000000, 0.0073033400000000 ] - [ -0.0016911000000000, -0.0000111200000000, -0.0000092500000000 ] - [ 0.0009058000000000, 0.0019965900000000, -0.0007146400000000 ] - [ -0.0013031500000000, 0.0000034600000000, 0.0000008200000000 ] - [ 0.0008896500000000, -0.0019947600000000, 0.0006943100000000 ] - [ 0.0004815200000000, 0.0000009300000000, 0.0000000000000000 ] - [ -0.0001923300000000, 0.0002095200000000, 0.0000000000000000 ] - [ -0.0001998500000000, -0.0001804500000000, 0.0000000000000000 ] - [ 0.0002880500000000, 0.0000984500000000, 0.0000000000000000 ] - [ 0.0003114900000000, -0.0001113100000000, 0.0000000000000000 ] - [ -0.0005812900000000, -0.0000027200000000, 0.0000000000000000 ] - [ -0.0000846600000000, 0.0002881300000000, 0.0000000000000000 ] - [ 0.0001424900000000, 0.0000041800000000, 0.0000000000000000 ] - [ -0.0000647700000000, -0.0002952400000000, 0.0000000000000000 ] - [ 0.0009939200000000, 0.0005906100000000, 0.0002178400000000 ] - [ -0.0013887100000000, 0.0000003500000000, 0.0000131600000000 ] - [ 0.0009809300000000, -0.0006030300000000, -0.0002050800000000 ] - [ 0.0020214900000000, 0.0000178800000000, 0.0000015000000000 ] - [ -0.0007994100000000, -0.0000959400000000, 0.0006021100000000 ] - [ -0.0008080200000000, 0.0000958000000000, -0.0005801600000000 ] - [ 0.0003584800000000, 0.0010004000000000, -0.0002774800000000 ] - [ 0.0003413600000000, -0.0010076500000000, 0.0002924000000000 ] - [ -0.0006371700000000, -0.0000018200000000, 0.0000074800000000 ] - [ 0.0009939200000000, 0.0005906100000000, -0.0002178400000000 ] - [ -0.0013887100000000, 0.0000003500000000, -0.0000131600000000 ] - [ 0.0009809300000000, -0.0006030300000000, 0.0002050800000000 ] - [ 0.0020214900000000, 0.0000178800000000, -0.0000015000000000 ] - [ -0.0007994100000000, -0.0000959400000000, -0.0006021100000000 ] - [ -0.0008080200000000, 0.0000958000000000, 0.0005801600000000 ] - [ 0.0003584800000000, 0.0010004000000000, 0.0002774800000000 ] - [ 0.0003413600000000, -0.0010076500000000, -0.0002924000000000 ] - [ -0.0006371700000000, -0.0000018200000000, -0.0000074800000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0237359300000000, 0.0134195800000000 ] - [ 0.0033777600000000, -0.0019501500000000, 0.0005030200000000 ] - [ -0.0033777600000000, -0.0019501500000000, 0.0005030200000000 ] - [ -0.0205559200000000, 0.0118679600000000, 0.0134195800000000 ] - [ 0.0205559200000000, 0.0118679600000000, 0.0134195800000000 ] - [ 0.0000000000000000, 0.0003170300000000, 0.0002113800000000 ] - [ -0.0002745600000000, -0.0001585200000000, 0.0002113800000000 ] - [ 0.0000000000000000, 0.0039003000000000, 0.0005030200000000 ] - [ 0.0002745600000000, -0.0001585200000000, 0.0002113800000000 ] - [ 0.0000000000000000, 0.0236365300000000, 0.0133241100000000 ] - [ -0.0033767400000000, 0.0019495600000000, 0.0005120700000000 ] - [ 0.0033767400000000, 0.0019495600000000, 0.0005120700000000 ] - [ 0.0204698300000000, -0.0118182600000000, 0.0133241100000000 ] - [ -0.0204698300000000, -0.0118182600000000, 0.0133241100000000 ] - [ 0.0000000000000000, -0.0003118800000000, 0.0002218000000000 ] - [ 0.0002701000000000, 0.0001559400000000, 0.0002218000000000 ] - [ 0.0000000000000000, -0.0038991300000000, 0.0005120700000000 ] - [ -0.0002701000000000, 0.0001559400000000, 0.0002218000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1587799700000000 ] - [ -0.0000569900000000, 0.0000370100000000, -0.0075588700000000 ] - [ 0.0000569900000000, 0.0000370100000000, -0.0075588700000000 ] - [ -0.0000035500000000, -0.0000678600000000, -0.0075588700000000 ] - [ 0.0000035500000000, -0.0000678600000000, -0.0075588700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033025000000000 ] - [ -0.0000605500000000, 0.0000308600000000, -0.0075588700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033034000000000 ] - [ 0.0000605500000000, 0.0000308600000000, -0.0075588700000000 ] - [ -0.0000223900000000, 0.0000129300000000, 0.0084416000000000 ] - [ 0.0000000000000000, -0.0000092200000000, 0.0033837600000000 ] - [ 0.0000223900000000, 0.0000129300000000, 0.0084416000000000 ] - [ 0.0000000000000000, -0.0000258500000000, 0.0084416000000000 ] - [ -0.0000313400000000, -0.0000180900000000, 0.0052292500000000 ] - [ 0.0000313400000000, -0.0000180900000000, 0.0052292500000000 ] - [ 0.0000079900000000, 0.0000046100000000, 0.0033837600000000 ] - [ -0.0000079900000000, 0.0000046100000000, 0.0033837600000000 ] - [ 0.0000000000000000, 0.0000361800000000, 0.0052292500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0491830700000000 ] - [ -0.0035502100000000, 0.0000089600000000, 0.0025233700000000 ] - [ 0.0035502100000000, 0.0000089600000000, 0.0025233700000000 ] - [ 0.0017673400000000, -0.0030790500000000, 0.0025233700000000 ] - [ -0.0017673400000000, -0.0030790500000000, 0.0025233700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018865400000000 ] - [ -0.0017828700000000, 0.0030700900000000, 0.0025233700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017581800000000 ] - [ 0.0017828700000000, 0.0030700900000000, 0.0025233700000000 ] - [ 0.0000000000000000, 0.0002700100000000, 0.0084005200000000 ] - [ 0.0000004200000000, -0.0000002400000000, 0.0026068000000000 ] - [ -0.0000004200000000, -0.0000002400000000, 0.0026068000000000 ] - [ 0.0002338400000000, -0.0001350100000000, 0.0084005200000000 ] - [ -0.0002338400000000, -0.0001350100000000, 0.0084005200000000 ] - [ 0.0000000000000000, -0.0000202900000000, 0.0024937000000000 ] - [ 0.0000175700000000, 0.0000101400000000, 0.0024937000000000 ] - [ 0.0000000000000000, 0.0000004800000000, 0.0026068000000000 ] - [ -0.0000175700000000, 0.0000101400000000, 0.0024937000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0443358000000000 ] - [ 0.0035391800000000, -0.0000101100000000, 0.0025053700000000 ] - [ -0.0035391800000000, -0.0000101100000000, 0.0025053700000000 ] - [ -0.0017608300000000, 0.0030700700000000, 0.0025053700000000 ] - [ 0.0017608300000000, 0.0030700700000000, 0.0025053700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018780900000000 ] - [ 0.0017783500000000, -0.0030599600000000, 0.0025053700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017380500000000 ] - [ -0.0017783500000000, -0.0030599600000000, 0.0025053700000000 ] - [ 0.0000000000000000, 0.0000076600000000, -0.0037286200000000 ] - [ -0.0000084100000000, 0.0000048500000000, -0.0028022000000000 ] - [ 0.0000084100000000, 0.0000048500000000, -0.0028022000000000 ] - [ 0.0000066400000000, -0.0000038300000000, -0.0037286200000000 ] - [ -0.0000066400000000, -0.0000038300000000, -0.0037286200000000 ] - [ 0.0000000000000000, 0.0000023000000000, -0.0023658100000000 ] - [ -0.0000019900000000, -0.0000011500000000, -0.0023658100000000 ] - [ 0.0000000000000000, -0.0000097100000000, -0.0028022000000000 ] - [ 0.0000019900000000, -0.0000011500000000, -0.0023658100000000 ] - [ 0.0043950700000000, -0.0025375000000000, -0.0064178500000000 ] - [ 0.0000000000000000, -0.0002252500000000, -0.0019131300000000 ] - [ -0.0043950700000000, -0.0025375000000000, -0.0064178500000000 ] - [ 0.0000000000000000, 0.0050749900000000, -0.0064178500000000 ] - [ 0.0028574500000000, 0.0016497500000000, -0.0033041200000000 ] - [ -0.0028574500000000, 0.0016497500000000, -0.0033041200000000 ] - [ 0.0001950700000000, 0.0001126300000000, -0.0019131300000000 ] - [ -0.0001950700000000, 0.0001126300000000, -0.0019131300000000 ] - [ 0.0000000000000000, -0.0032995000000000, -0.0033041200000000 ] - [ -0.0043993900000000, 0.0025399900000000, -0.0064183300000000 ] - [ 0.0000000000000000, 0.0002215000000000, -0.0018957700000000 ] - [ 0.0043993900000000, 0.0025399900000000, -0.0064183300000000 ] - [ 0.0000000000000000, -0.0050799800000000, -0.0064183300000000 ] - [ -0.0028765800000000, -0.0016607900000000, -0.0033061200000000 ] - [ 0.0028765800000000, -0.0016607900000000, -0.0033061200000000 ] - [ -0.0001918200000000, -0.0001107500000000, -0.0018957700000000 ] - [ 0.0001918200000000, -0.0001107500000000, -0.0018957700000000 ] - [ 0.0000000000000000, 0.0033215900000000, -0.0033061200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0166525300000000, -0.0000276800000000, 0.0000281000000000 ] - [ -0.0047608400000000, 0.0049744400000000, -0.0006064800000000 ] - [ -0.0047685900000000, -0.0049261300000000, 0.0006058500000000 ] - [ 0.0160131100000000, 0.0004469100000000, -0.0044041700000000 ] - [ 0.0171345200000000, 0.0003571500000000, 0.0053189000000000 ] - [ -0.0106102300000000, -0.0000067200000000, 0.0000011800000000 ] - [ -0.0017519200000000, 0.0050827700000000, -0.0006061000000000 ] - [ 0.0038070700000000, -0.0000071100000000, 0.0000029700000000 ] - [ -0.0017677200000000, -0.0051306800000000, 0.0006179600000000 ] - [ 0.0004179400000000, -0.0000008300000000, -0.0000162700000000 ] - [ -0.0002046100000000, 0.0008514800000000, 0.0002462500000000 ] - [ -0.0001945400000000, -0.0008525100000000, -0.0002545300000000 ] - [ 0.0008740100000000, -0.0002713700000000, -0.0017718900000000 ] - [ 0.0008771100000000, 0.0002611700000000, 0.0017566800000000 ] - [ -0.0016802500000000, 0.0000018500000000, -0.0000048000000000 ] - [ -0.0006427400000000, 0.0006046200000000, -0.0002567300000000 ] - [ 0.0012787800000000, 0.0000027600000000, -0.0000005400000000 ] - [ -0.0006367900000000, -0.0005995900000000, 0.0002503300000000 ] - [ 0.0159419100000000, -0.0000470400000000, 0.0000189700000000 ] - [ -0.0055251500000000, 0.0016974200000000, 0.0035694800000000 ] - [ -0.0055282100000000, -0.0017261100000000, -0.0035192600000000 ] - [ 0.0008580800000000, 0.0054552700000000, -0.0017730400000000 ] - [ 0.0009302400000000, -0.0054641900000000, 0.0017891700000000 ] - [ -0.0013072200000000, 0.0000083300000000, 0.0000074100000000 ] - [ 0.0009104900000000, 0.0019941500000000, 0.0017655900000000 ] - [ -0.0016949500000000, 0.0000436100000000, 0.0000058400000000 ] - [ 0.0009466300000000, -0.0019571800000000, -0.0017632600000000 ] - [ 0.0009371900000000, 0.0005696300000000, -0.0044026800000000 ] - [ -0.0013860800000000, -0.0000411400000000, -0.0000073600000000 ] - [ 0.0010418200000000, -0.0006254200000000, 0.0043904200000000 ] - [ 0.0020235000000000, -0.0000205600000000, -0.0000075100000000 ] - [ -0.0008396300000000, -0.0000788400000000, -0.0028842200000000 ] - [ -0.0007634100000000, 0.0001117000000000, 0.0028500300000000 ] - [ 0.0003391100000000, 0.0010095500000000, -0.0001965400000000 ] - [ 0.0003643700000000, -0.0009980900000000, 0.0001877300000000 ] - [ -0.0006365700000000, 0.0000598500000000, 0.0000077700000000 ] - [ -0.0981416300000000, -0.0009009100000000, -0.0009540600000000 ] - [ 0.0096395800000000, -0.0012112800000000, -0.0004675100000000 ] - [ 0.0095222300000000, 0.0011965300000000, 0.0004485700000000 ] - [ -0.0000065600000000, -0.0067218800000000, 0.0004782500000000 ] - [ -0.0000149200000000, 0.0067605200000000, -0.0005047800000000 ] - [ 0.0016493200000000, 0.0000035800000000, -0.0000012800000000 ] - [ -0.0000355800000000, -0.0043271800000000, 0.0000350800000000 ] - [ 0.0016495100000000, -0.0000003600000000, 0.0000033200000000 ] - [ 0.0000143100000000, 0.0043402200000000, -0.0000250500000000 ] - [ -0.0056953500000000, 0.0000835500000000, 0.0000566200000000 ] - [ 0.0006840000000000, -0.0015359700000000, -0.0007229700000000 ] - [ 0.0007036700000000, 0.0014907800000000, 0.0007129300000000 ] - [ 0.0079051700000000, -0.0078099100000000, 0.0132223900000000 ] - [ 0.0078104300000000, 0.0078431800000000, -0.0133414400000000 ] - [ 0.0032751800000000, 0.0000022000000000, -0.0000086800000000 ] - [ 0.0009678500000000, -0.0013222000000000, 0.0000838200000000 ] - [ -0.0019235800000000, -0.0000044300000000, -0.0000049800000000 ] - [ 0.0009454900000000, 0.0013531600000000, -0.0000906100000000 ] - [ -0.0020704800000000, -0.0000113700000000, 0.0000008300000000 ] - [ 0.0012918100000000, -0.0006286000000000, -0.0015745000000000 ] - [ 0.0012852900000000, 0.0006377500000000, 0.0015698100000000 ] - [ -0.0003961300000000, -0.0016069500000000, 0.0018053000000000 ] - [ -0.0003914200000000, 0.0016028400000000, -0.0018159400000000 ] - [ 0.0004856100000000, -0.0000056700000000, -0.0000063200000000 ] - [ -0.0004077300000000, -0.0003320400000000, 0.0002375100000000 ] - [ 0.0004862500000000, 0.0000020400000000, -0.0000095200000000 ] - [ -0.0003804600000000, 0.0003438900000000, -0.0002388600000000 ] - [ -0.0026769300000000, -0.0000054300000000, 0.0000006100000000 ] - [ 0.0017569300000000, -0.0010057300000000, 0.0010182200000000 ] - [ 0.0017519900000000, 0.0010306600000000, -0.0010124400000000 ] - [ -0.0009020100000000, -0.0010351100000000, -0.0013535900000000 ] - [ -0.0008903100000000, 0.0010221500000000, 0.0013703000000000 ] - [ 0.0020175300000000, -0.0000060600000000, 0.0000071100000000 ] - [ -0.0000543900000000, -0.0011843300000000, -0.0004835700000000 ] - [ -0.0000080600000000, -0.0000001800000000, 0.0000011000000000 ] - [ -0.0000255100000000, 0.0011930300000000, 0.0004863000000000 ] - [ -0.0003028300000000, -0.0003882200000000, 0.0002383200000000 ] - [ 0.0006461800000000, -0.0000031500000000, 0.0000114000000000 ] - [ -0.0002908900000000, 0.0003802100000000, -0.0002007300000000 ] - [ -0.0009625700000000, 0.0000078900000000, 0.0000074600000000 ] - [ 0.0004762400000000, 0.0000612000000000, 0.0001067600000000 ] - [ 0.0004809600000000, -0.0000570700000000, -0.0000753500000000 ] - [ -0.0002018300000000, -0.0004973900000000, 0.0002207400000000 ] - [ -0.0002140800000000, 0.0004897300000000, -0.0002041300000000 ] - [ 0.0003757100000000, 0.0000068900000000, 0.0000145900000000 ] - [ 0.0041809400000000, -0.0082288800000000, 0.0131022900000000 ] - [ 0.0026492100000000, -0.0000096400000000, -0.0000019000000000 ] - [ 0.0042178500000000, 0.0081246100000000, -0.0130328000000000 ] - [ -0.0099632900000000, 0.0000022800000000, -0.0000282100000000 ] - [ 0.0108750300000000, 0.0056382600000000, 0.0045352800000000 ] - [ 0.0107773600000000, -0.0055769200000000, -0.0045196400000000 ] - [ -0.0001594500000000, -0.0016271500000000, -0.0000851100000000 ] - [ -0.0001682400000000, 0.0016209800000000, 0.0000754000000000 ] - [ 0.0011136300000000, 0.0000544100000000, -0.0000315800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0013007300000000, 0.0178197400000000 ] - [ -0.0026747200000000, 0.0015442500000000, 0.0039792300000000 ] - [ 0.0026747200000000, 0.0015442500000000, 0.0039792300000000 ] - [ -0.0011264600000000, 0.0006503600000000, 0.0178197400000000 ] - [ 0.0011264600000000, 0.0006503600000000, 0.0178197400000000 ] - [ 0.0000000000000000, 0.0011976600000000, 0.0031744000000000 ] - [ -0.0010372100000000, -0.0005988300000000, 0.0031744000000000 ] - [ 0.0000000000000000, -0.0030885000000000, 0.0039792300000000 ] - [ 0.0010372100000000, -0.0005988300000000, 0.0031744000000000 ] - [ 0.0000000000000000, -0.0009276700000000, -0.0051939200000000 ] - [ 0.0007798800000000, -0.0004502600000000, -0.0023632400000000 ] - [ -0.0007798800000000, -0.0004502600000000, -0.0023632400000000 ] - [ -0.0008033900000000, 0.0004638400000000, -0.0051939200000000 ] - [ 0.0008033900000000, 0.0004638400000000, -0.0051939200000000 ] - [ 0.0000000000000000, 0.0007025800000000, -0.0023705900000000 ] - [ -0.0006084500000000, -0.0003512900000000, -0.0023705900000000 ] - [ 0.0000000000000000, 0.0009005200000000, -0.0023632400000000 ] - [ 0.0006084500000000, -0.0003512900000000, -0.0023705900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0443073200000000 ] - [ 0.0065703800000000, -0.0045866100000000, 0.0025100900000000 ] - [ -0.0065703800000000, -0.0045866100000000, 0.0025100900000000 ] - [ 0.0006869300000000, 0.0079834200000000, 0.0025100900000000 ] - [ -0.0006869300000000, 0.0079834200000000, 0.0025100900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017426200000000 ] - [ 0.0072573100000000, -0.0033968100000000, 0.0025100900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018836100000000 ] - [ -0.0072573100000000, -0.0033968100000000, 0.0025100900000000 ] - [ -0.0002333900000000, 0.0001347500000000, -0.0064180500000000 ] - [ 0.0000000000000000, -0.0003435700000000, -0.0019017400000000 ] - [ 0.0002333900000000, 0.0001347500000000, -0.0064180500000000 ] - [ 0.0000000000000000, -0.0002695000000000, -0.0064180500000000 ] - [ -0.0006247500000000, -0.0003607000000000, -0.0032948000000000 ] - [ 0.0006247500000000, -0.0003607000000000, -0.0032948000000000 ] - [ 0.0002975400000000, 0.0001717800000000, -0.0019017400000000 ] - [ -0.0002975400000000, 0.0001717800000000, -0.0019017400000000 ] - [ 0.0000000000000000, 0.0007213900000000, -0.0032948000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1625186200000000 ] - [ 0.0004511100000000, -0.0002992200000000, -0.0056066700000000 ] - [ -0.0004511100000000, -0.0002992200000000, -0.0056066700000000 ] - [ 0.0000335800000000, 0.0005402800000000, -0.0056066700000000 ] - [ -0.0000335800000000, 0.0005402800000000, -0.0056066700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027156900000000 ] - [ 0.0004846900000000, -0.0002410600000000, -0.0056066700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027392100000000 ] - [ -0.0004846900000000, -0.0002410600000000, -0.0056066700000000 ] - [ 0.0000000000000000, 0.0247244600000000, 0.0107979100000000 ] - [ -0.0012233200000000, 0.0007062800000000, -0.0011389200000000 ] - [ 0.0012233200000000, 0.0007062800000000, -0.0011389200000000 ] - [ 0.0214120100000000, -0.0123622300000000, 0.0107979100000000 ] - [ -0.0214120100000000, -0.0123622300000000, 0.0107979100000000 ] - [ 0.0000000000000000, 0.0002839200000000, -0.0011666900000000 ] - [ -0.0002458800000000, -0.0001419600000000, -0.0011666900000000 ] - [ 0.0000000000000000, -0.0014125700000000, -0.0011389200000000 ] - [ 0.0002458800000000, -0.0001419600000000, -0.0011666900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044828900000000 ] - [ -0.0015704900000000, 0.0011844500000000, 0.0029307700000000 ] - [ 0.0015704900000000, 0.0011844500000000, 0.0029307700000000 ] - [ -0.0002405200000000, -0.0019523100000000, 0.0029307700000000 ] - [ 0.0002405200000000, -0.0019523100000000, 0.0029307700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006941400000000 ] - [ -0.0018110100000000, 0.0007678600000000, 0.0029307700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007030600000000 ] - [ 0.0018110100000000, 0.0007678600000000, 0.0029307700000000 ] - [ 0.0000000000000000, -0.0008898300000000, 0.0025308300000000 ] - [ 0.0015703200000000, -0.0009066200000000, 0.0021201100000000 ] - [ -0.0015703200000000, -0.0009066200000000, 0.0021201100000000 ] - [ -0.0007706100000000, 0.0004449100000000, 0.0025308300000000 ] - [ 0.0007706100000000, 0.0004449100000000, 0.0025308300000000 ] - [ 0.0000000000000000, -0.0004442700000000, 0.0014647500000000 ] - [ 0.0003847500000000, 0.0002221400000000, 0.0014647500000000 ] - [ 0.0000000000000000, 0.0018132500000000, 0.0021201100000000 ] - [ -0.0003847500000000, 0.0002221400000000, 0.0014647500000000 ] - [ -0.0002226500000000, 0.0001285500000000, 0.0028183500000000 ] - [ 0.0000000000000000, 0.0002438600000000, 0.0025005100000000 ] - [ 0.0002226500000000, 0.0001285500000000, 0.0028183500000000 ] - [ 0.0000000000000000, -0.0002570900000000, 0.0028183500000000 ] - [ -0.0000930500000000, -0.0000537200000000, 0.0023773200000000 ] - [ 0.0000930500000000, -0.0000537200000000, 0.0023773200000000 ] - [ -0.0002111900000000, -0.0001219300000000, 0.0025005100000000 ] - [ 0.0002111900000000, -0.0001219300000000, 0.0025005100000000 ] - [ 0.0000000000000000, 0.0001074500000000, 0.0023773200000000 ] - [ 0.0131527500000000, -0.0075937500000000, 0.0106231700000000 ] - [ 0.0000000000000000, 0.0000916400000000, -0.0005574200000000 ] - [ -0.0131527500000000, -0.0075937500000000, 0.0106231700000000 ] - [ 0.0000000000000000, 0.0151874900000000, 0.0106231700000000 ] - [ 0.0045086900000000, 0.0026031000000000, 0.0025839700000000 ] - [ -0.0045086900000000, 0.0026031000000000, 0.0025839700000000 ] - [ -0.0000793600000000, -0.0000458200000000, -0.0005574200000000 ] - [ 0.0000793600000000, -0.0000458200000000, -0.0005574200000000 ] - [ 0.0000000000000000, -0.0052061900000000, 0.0025839700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0007615700000000, -0.0177447800000000 ] - [ 0.0026692900000000, -0.0015411100000000, -0.0039571200000000 ] - [ -0.0026692900000000, -0.0015411100000000, -0.0039571200000000 ] - [ 0.0006595400000000, -0.0003807900000000, -0.0177447800000000 ] - [ -0.0006595400000000, -0.0003807900000000, -0.0177447800000000 ] - [ 0.0000000000000000, -0.0011999600000000, -0.0031791500000000 ] - [ 0.0010392000000000, 0.0005999800000000, -0.0031791500000000 ] - [ 0.0000000000000000, 0.0030822300000000, -0.0039571200000000 ] - [ -0.0010392000000000, 0.0005999800000000, -0.0031791500000000 ] - [ 0.0000000000000000, 0.0009316900000000, 0.0052019700000000 ] - [ -0.0007919900000000, 0.0004572600000000, 0.0023705900000000 ] - [ 0.0007919900000000, 0.0004572600000000, 0.0023705900000000 ] - [ 0.0008068700000000, -0.0004658500000000, 0.0052019700000000 ] - [ -0.0008068700000000, -0.0004658500000000, 0.0052019700000000 ] - [ 0.0000000000000000, -0.0007040200000000, 0.0023787000000000 ] - [ 0.0006097000000000, 0.0003520100000000, 0.0023787000000000 ] - [ 0.0000000000000000, -0.0009145200000000, 0.0023705900000000 ] - [ -0.0006097000000000, 0.0003520100000000, 0.0023787000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0492202500000000 ] - [ -0.0066143200000000, 0.0046528200000000, -0.0025229800000000 ] - [ 0.0066143200000000, 0.0046528200000000, -0.0025229800000000 ] - [ -0.0007223000000000, -0.0080545800000000, -0.0025229800000000 ] - [ 0.0007223000000000, -0.0080545800000000, -0.0025229800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017485900000000 ] - [ -0.0073366200000000, 0.0034017600000000, -0.0025229800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018855800000000 ] - [ 0.0073366200000000, 0.0034017600000000, -0.0025229800000000 ] - [ 0.0001914700000000, -0.0001105400000000, 0.0064153300000000 ] - [ 0.0000000000000000, 0.0003198300000000, 0.0019062000000000 ] - [ -0.0001914700000000, -0.0001105400000000, 0.0064153300000000 ] - [ 0.0000000000000000, 0.0002210900000000, 0.0064153300000000 ] - [ 0.0005593500000000, 0.0003229400000000, 0.0033101000000000 ] - [ -0.0005593500000000, 0.0003229400000000, 0.0033101000000000 ] - [ -0.0002769800000000, -0.0001599100000000, 0.0019062000000000 ] - [ 0.0002769800000000, -0.0001599100000000, 0.0019062000000000 ] - [ 0.0000000000000000, -0.0006458800000000, 0.0033101000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1671865800000000 ] - [ -0.0004644400000000, 0.0003061700000000, 0.0055961400000000 ] - [ 0.0004644400000000, 0.0003061700000000, 0.0055961400000000 ] - [ -0.0000329300000000, -0.0005553000000000, 0.0055961400000000 ] - [ 0.0000329300000000, -0.0005553000000000, 0.0055961400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027235300000000 ] - [ -0.0004973700000000, 0.0002491400000000, 0.0055961400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026890400000000 ] - [ 0.0004973700000000, 0.0002491400000000, 0.0055961400000000 ] - [ 0.0000000000000000, -0.0250475300000000, -0.0108972100000000 ] - [ 0.0012463000000000, -0.0007195500000000, 0.0011401400000000 ] - [ -0.0012463000000000, -0.0007195500000000, 0.0011401400000000 ] - [ -0.0216918000000000, 0.0125237600000000, -0.0108972100000000 ] - [ 0.0216918000000000, 0.0125237600000000, -0.0108972100000000 ] - [ 0.0000000000000000, -0.0003222500000000, 0.0011740100000000 ] - [ 0.0002790800000000, 0.0001611300000000, 0.0011740100000000 ] - [ 0.0000000000000000, 0.0014391100000000, 0.0011401400000000 ] - [ -0.0002790800000000, 0.0001611300000000, 0.0011740100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044451800000000 ] - [ 0.0015756200000000, -0.0011822000000000, -0.0029218000000000 ] - [ -0.0015756200000000, -0.0011822000000000, -0.0029218000000000 ] - [ 0.0002360000000000, 0.0019556300000000, -0.0029218000000000 ] - [ -0.0002360000000000, 0.0019556300000000, -0.0029218000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006824900000000 ] - [ 0.0018116200000000, -0.0007734300000000, -0.0029218000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006575800000000 ] - [ -0.0018116200000000, -0.0007734300000000, -0.0029218000000000 ] - [ 0.0000000000000000, 0.0008833100000000, -0.0025304300000000 ] - [ -0.0015923100000000, 0.0009193200000000, -0.0021192400000000 ] - [ 0.0015923100000000, 0.0009193200000000, -0.0021192400000000 ] - [ 0.0007649700000000, -0.0004416500000000, -0.0025304300000000 ] - [ -0.0007649700000000, -0.0004416500000000, -0.0025304300000000 ] - [ 0.0000000000000000, 0.0004810000000000, -0.0014726800000000 ] - [ -0.0004165600000000, -0.0002405000000000, -0.0014726800000000 ] - [ 0.0000000000000000, -0.0018386400000000, -0.0021192400000000 ] - [ 0.0004165600000000, -0.0002405000000000, -0.0014726800000000 ] - [ 0.0002217400000000, -0.0001280200000000, -0.0028512300000000 ] - [ 0.0000000000000000, -0.0002464700000000, -0.0025201300000000 ] - [ -0.0002217400000000, -0.0001280200000000, -0.0028512300000000 ] - [ 0.0000000000000000, 0.0002560500000000, -0.0028512300000000 ] - [ 0.0000904200000000, 0.0000522000000000, -0.0024040900000000 ] - [ -0.0000904200000000, 0.0000522000000000, -0.0024040900000000 ] - [ 0.0002134500000000, 0.0001232400000000, -0.0025201300000000 ] - [ -0.0002134500000000, 0.0001232400000000, -0.0025201300000000 ] - [ 0.0000000000000000, -0.0001044000000000, -0.0024040900000000 ] - [ -0.0129768300000000, 0.0074921800000000, -0.0105119200000000 ] - [ 0.0000000000000000, -0.0000889700000000, 0.0005638900000000 ] - [ 0.0129768300000000, 0.0074921800000000, -0.0105119200000000 ] - [ 0.0000000000000000, -0.0149843500000000, -0.0105119200000000 ] - [ -0.0045414000000000, -0.0026219800000000, -0.0025621800000000 ] - [ 0.0045414000000000, -0.0026219800000000, -0.0025621800000000 ] - [ 0.0000770500000000, 0.0000444800000000, 0.0005638900000000 ] - [ -0.0000770500000000, 0.0000444800000000, 0.0005638900000000 ] - [ 0.0000000000000000, 0.0052439600000000, -0.0025621800000000 ]- atom: 46 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0115912200000000, -0.0000178100000000, 0.0000371900000000 ] - [ -0.0057641700000000, -0.0029567800000000, -0.0034783800000000 ] - [ -0.0057707800000000, 0.0029561800000000, 0.0034571400000000 ] - [ 0.0005159700000000, 0.0014924000000000, 0.0008138700000000 ] - [ 0.0005574500000000, -0.0014882200000000, -0.0008051600000000 ] - [ -0.0010327000000000, -0.0000047300000000, -0.0000046800000000 ] - [ 0.0012304200000000, 0.0061985400000000, -0.0026618400000000 ] - [ -0.0019852600000000, 0.0000101000000000, -0.0000066200000000 ] - [ 0.0012414900000000, -0.0061861300000000, 0.0026573200000000 ] - [ 0.0115912200000000, -0.0000178100000000, -0.0000371900000000 ] - [ -0.0057641700000000, -0.0029567800000000, 0.0034783800000000 ] - [ -0.0057707800000000, 0.0029561800000000, -0.0034571400000000 ] - [ 0.0005159700000000, 0.0014924000000000, -0.0008138700000000 ] - [ 0.0005574500000000, -0.0014882200000000, 0.0008051600000000 ] - [ -0.0010327000000000, -0.0000047300000000, 0.0000046800000000 ] - [ 0.0012304200000000, 0.0061985400000000, 0.0026618400000000 ] - [ -0.0019852600000000, 0.0000101000000000, 0.0000066200000000 ] - [ 0.0012414900000000, -0.0061861300000000, -0.0026573200000000 ] - [ 0.0176295500000000, -0.0003232100000000, 0.0000000000000000 ] - [ -0.0032709200000000, -0.0042447500000000, 0.0000000000000000 ] - [ -0.0032308700000000, 0.0041766200000000, 0.0000000000000000 ] - [ -0.0021539900000000, 0.0037400000000000, 0.0000000000000000 ] - [ -0.0020805900000000, -0.0037754700000000, 0.0000000000000000 ] - [ 0.0040412500000000, 0.0000114300000000, 0.0000000000000000 ] - [ 0.0655141100000000, -0.0278487800000000, 0.0000000000000000 ] - [ -0.0086271400000000, 0.0000753600000000, 0.0000000000000000 ] - [ 0.0618518600000000, 0.0253473400000000, 0.0000000000000000 ] - [ 0.0002533000000000, -0.0001368300000000, 0.0000000000000000 ] - [ -0.0005764000000000, -0.0000438100000000, 0.0000000000000000 ] - [ 0.0003599100000000, 0.0000700600000000, 0.0000000000000000 ] - [ 0.0001485900000000, -0.0000158500000000, 0.0000000000000000 ] - [ -0.0001068400000000, -0.0002712800000000, 0.0000000000000000 ] - [ -0.0000350000000000, 0.0003127900000000, 0.0000000000000000 ] - [ -0.0002051000000000, 0.0002018100000000, 0.0000000000000000 ] - [ -0.0001771500000000, -0.0001903700000000, 0.0000000000000000 ] - [ 0.0004858900000000, 0.0000580300000000, 0.0000000000000000 ] - [ -0.0057006900000000, -0.0000569500000000, -0.0000668900000000 ] - [ 0.0006946100000000, 0.0015193700000000, 0.0012414200000000 ] - [ 0.0006895600000000, -0.0015009900000000, -0.0012132100000000 ] - [ 0.0009522700000000, -0.0013421300000000, -0.0002492400000000 ] - [ 0.0009511900000000, 0.0013345800000000, 0.0002690200000000 ] - [ -0.0019237400000000, -0.0000062800000000, 0.0000083800000000 ] - [ 0.0078505000000000, -0.0078599000000000, 0.0216519500000000 ] - [ 0.0032694900000000, -0.0000056400000000, 0.0000264800000000 ] - [ 0.0078626000000000, 0.0077949500000000, -0.0214441900000000 ] - [ -0.1894117500000000, 0.0030967200000000, 0.0000000000000000 ] - [ 0.0105062700000000, -0.0003478500000000, 0.0000000000000000 ] - [ 0.0103364500000000, 0.0002950600000000, 0.0000000000000000 ] - [ 0.0009885200000000, -0.0057548900000000, 0.0000000000000000 ] - [ 0.0009523400000000, 0.0057998500000000, 0.0000000000000000 ] - [ 0.0011298300000000, 0.0000030400000000, 0.0000000000000000 ] - [ 0.0009928500000000, -0.0051305800000000, 0.0000000000000000 ] - [ 0.0011320000000000, -0.0000083500000000, 0.0000000000000000 ] - [ 0.0009483800000000, 0.0051380600000000, 0.0000000000000000 ] - [ -0.0057006900000000, -0.0000569500000000, 0.0000668900000000 ] - [ 0.0006946100000000, 0.0015193700000000, -0.0012414200000000 ] - [ 0.0006895600000000, -0.0015009900000000, 0.0012132100000000 ] - [ 0.0009522700000000, -0.0013421300000000, 0.0002492400000000 ] - [ 0.0009511900000000, 0.0013345800000000, -0.0002690200000000 ] - [ -0.0019237400000000, -0.0000062800000000, -0.0000083800000000 ] - [ 0.0078505000000000, -0.0078599000000000, -0.0216519500000000 ] - [ 0.0032694900000000, -0.0000056400000000, -0.0000264800000000 ] - [ 0.0078626000000000, 0.0077949500000000, 0.0214441900000000 ] - [ -0.0006495300000000, 0.0000038400000000, 0.0000000000000000 ] - [ 0.0003261800000000, 0.0004409800000000, 0.0000000000000000 ] - [ 0.0003316200000000, -0.0004100200000000, 0.0000000000000000 ] - [ 0.0001466000000000, -0.0005295600000000, 0.0000000000000000 ] - [ 0.0001583200000000, 0.0005153200000000, 0.0000000000000000 ] - [ -0.0003283400000000, 0.0000001100000000, 0.0000000000000000 ] - [ -0.0005913100000000, -0.0001066500000000, 0.0000000000000000 ] - [ 0.0013396000000000, -0.0000028900000000, 0.0000000000000000 ] - [ -0.0005690400000000, 0.0001017900000000, 0.0000000000000000 ] - [ -0.0009041500000000, 0.0010320900000000, -0.0007576000000000 ] - [ 0.0020213800000000, -0.0000013000000000, 0.0000060300000000 ] - [ -0.0008830700000000, -0.0010317100000000, 0.0007820600000000 ] - [ -0.0000034800000000, 0.0000009400000000, 0.0000063600000000 ] - [ -0.0000435900000000, 0.0011882400000000, 0.0004041200000000 ] - [ -0.0000350100000000, -0.0011902300000000, -0.0003865500000000 ] - [ 0.0017664600000000, -0.0010233300000000, -0.0015686000000000 ] - [ 0.0017523300000000, 0.0010133900000000, 0.0015755900000000 ] - [ -0.0026800100000000, 0.0000078100000000, 0.0000124900000000 ] - [ -0.0009041500000000, 0.0010320900000000, 0.0007576000000000 ] - [ 0.0020213800000000, -0.0000013000000000, -0.0000060300000000 ] - [ -0.0008830700000000, -0.0010317100000000, -0.0007820600000000 ] - [ -0.0000034800000000, 0.0000009400000000, -0.0000063600000000 ] - [ -0.0000435900000000, 0.0011882400000000, -0.0004041200000000 ] - [ -0.0000350100000000, -0.0011902300000000, 0.0003865500000000 ] - [ 0.0017664600000000, -0.0010233300000000, 0.0015686000000000 ] - [ 0.0017523300000000, 0.0010133900000000, -0.0015755900000000 ] - [ -0.0026800100000000, 0.0000078100000000, -0.0000124900000000 ]- atom: 46 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0185469400000000 ] - [ -0.0038480400000000, -0.0019670200000000, -0.0014535800000000 ] - [ 0.0038480400000000, -0.0019670200000000, -0.0014535800000000 ] - [ 0.0036275100000000, -0.0023489900000000, -0.0014535800000000 ] - [ -0.0036275100000000, -0.0023489900000000, -0.0014535800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000269800000000 ] - [ -0.0002205300000000, 0.0043160100000000, -0.0014535800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000921800000000 ] - [ 0.0002205300000000, 0.0043160100000000, -0.0014535800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0184118500000000 ] - [ 0.0038374900000000, 0.0019708300000000, -0.0014606100000000 ] - [ -0.0038374900000000, 0.0019708300000000, -0.0014606100000000 ] - [ -0.0036255300000000, 0.0023379500000000, -0.0014606100000000 ] - [ 0.0036255300000000, 0.0023379500000000, -0.0014606100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000222500000000 ] - [ 0.0002119600000000, -0.0043087700000000, -0.0014606100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000926300000000 ] - [ -0.0002119600000000, -0.0043087700000000, -0.0014606100000000 ] - [ 0.0000000000000000, -0.0001945200000000, 0.0084005900000000 ] - [ -0.0000131400000000, -0.0000075900000000, 0.0026093000000000 ] - [ 0.0000131400000000, -0.0000075900000000, 0.0026093000000000 ] - [ -0.0000364900000000, -0.0000210700000000, 0.0024951700000000 ] - [ 0.0000364900000000, -0.0000210700000000, 0.0024951700000000 ] - [ 0.0000000000000000, 0.0000151800000000, 0.0026093000000000 ] - [ -0.0001684600000000, 0.0000972600000000, 0.0084005900000000 ] - [ 0.0000000000000000, 0.0000421300000000, 0.0024951700000000 ] - [ 0.0001684600000000, 0.0000972600000000, 0.0084005900000000 ] - [ -0.0000543700000000, -0.0000313900000000, -0.0037276600000000 ] - [ 0.0000000000000000, -0.0000442200000000, -0.0023663300000000 ] - [ 0.0000543700000000, -0.0000313900000000, -0.0037276600000000 ] - [ 0.0000000000000000, -0.0000142900000000, -0.0027992500000000 ] - [ -0.0000383000000000, 0.0000221100000000, -0.0023663300000000 ] - [ 0.0000383000000000, 0.0000221100000000, -0.0023663300000000 ] - [ -0.0000123700000000, 0.0000071400000000, -0.0027992500000000 ] - [ 0.0000123700000000, 0.0000071400000000, -0.0027992500000000 ] - [ 0.0000000000000000, 0.0000627800000000, -0.0037276600000000 ] - [ 0.0000000000000000, 0.0154139400000000, 0.0108835600000000 ] - [ 0.0007237300000000, 0.0004178400000000, -0.0011335400000000 ] - [ -0.0007237300000000, 0.0004178400000000, -0.0011335400000000 ] - [ 0.0000870300000000, 0.0000502500000000, -0.0011676500000000 ] - [ -0.0000870300000000, 0.0000502500000000, -0.0011676500000000 ] - [ 0.0000000000000000, -0.0008356900000000, -0.0011335400000000 ] - [ 0.0133488600000000, -0.0077069700000000, 0.0108835600000000 ] - [ 0.0000000000000000, -0.0001005000000000, -0.0011676500000000 ] - [ -0.0133488600000000, -0.0077069700000000, 0.0108835600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0463139000000000 ] - [ 0.0000037700000000, -0.0000200600000000, -0.0021392300000000 ] - [ -0.0000037700000000, -0.0000200600000000, -0.0021392300000000 ] - [ 0.0000154900000000, 0.0000132900000000, -0.0021392300000000 ] - [ -0.0000154900000000, 0.0000132900000000, -0.0021392300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011918700000000 ] - [ 0.0000192600000000, 0.0000067600000000, -0.0021392300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011946700000000 ] - [ -0.0000192600000000, 0.0000067600000000, -0.0021392300000000 ] - [ 0.0000000000000000, -0.0152602800000000, 0.0108086000000000 ] - [ -0.0007110300000000, -0.0004105100000000, -0.0011413800000000 ] - [ 0.0007110300000000, -0.0004105100000000, -0.0011413800000000 ] - [ -0.0000885800000000, -0.0000511400000000, -0.0011758600000000 ] - [ 0.0000885800000000, -0.0000511400000000, -0.0011758600000000 ] - [ 0.0000000000000000, 0.0008210300000000, -0.0011413800000000 ] - [ -0.0132157900000000, 0.0076301400000000, 0.0108086000000000 ] - [ 0.0000000000000000, 0.0001022800000000, -0.0011758600000000 ] - [ 0.0132157900000000, 0.0076301400000000, 0.0108086000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019242000000000 ] - [ 0.0000028900000000, 0.0000175500000000, 0.0015375300000000 ] - [ -0.0000028900000000, 0.0000175500000000, 0.0015375300000000 ] - [ -0.0000166400000000, -0.0000062700000000, 0.0015375300000000 ] - [ 0.0000166400000000, -0.0000062700000000, 0.0015375300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012069000000000 ] - [ -0.0000137500000000, -0.0000112800000000, 0.0015375300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016273400000000 ] - [ 0.0000137500000000, -0.0000112800000000, 0.0015375300000000 ] - [ -0.0013609700000000, -0.0007857600000000, 0.0025388900000000 ] - [ 0.0000000000000000, -0.0005603800000000, 0.0014741700000000 ] - [ 0.0013609700000000, -0.0007857600000000, 0.0025388900000000 ] - [ 0.0000000000000000, -0.0011652300000000, 0.0021269200000000 ] - [ -0.0004853000000000, 0.0002801900000000, 0.0014741700000000 ] - [ 0.0004853000000000, 0.0002801900000000, 0.0014741700000000 ] - [ -0.0010091200000000, 0.0005826100000000, 0.0021269200000000 ] - [ 0.0010091200000000, 0.0005826100000000, 0.0021269200000000 ] - [ 0.0000000000000000, 0.0015715100000000, 0.0025388900000000 ] - [ 0.0013619400000000, 0.0007863200000000, 0.0025220500000000 ] - [ 0.0000000000000000, 0.0005580700000000, 0.0014626100000000 ] - [ -0.0013619400000000, 0.0007863200000000, 0.0025220500000000 ] - [ 0.0000000000000000, 0.0011803900000000, 0.0021105000000000 ] - [ 0.0004833000000000, -0.0002790300000000, 0.0014626100000000 ] - [ -0.0004833000000000, -0.0002790300000000, 0.0014626100000000 ] - [ 0.0010222500000000, -0.0005902000000000, 0.0021105000000000 ] - [ -0.0010222500000000, -0.0005902000000000, 0.0021105000000000 ] - [ 0.0000000000000000, -0.0015726300000000, 0.0025220500000000 ]