# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30eac6bf-3913-401f-805d-31c13ffb6ef1/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 Ca2NCl / R-3m (166) / materials id 22936](https://mdr.nims.go.jp/datasets/253b3de5-4295-4169-9de2-d5b46c0ffe43) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.805924743333335, 1.042651139999999, 6.525206619999993 ] # a - [ -1.805924746666665, 1.042651139999999, 6.525206619999993 ] # b - [ 0.000000003333335, -2.085302280000001, 6.525206619999993 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 14.006700 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Ca # 3 coordinates: [ 0.770938410000000, 0.770938400000000, 0.770938410000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.229061590000000, 0.229061590000001, 0.229061590000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.276866464886941, 0.159848928116178, 0.051083950707653 ] # a* - [ -0.276866464886941, 0.159848927231042, 0.051083950707654 ] # b* - [ -0.000000000000000, -0.319697855347219, 0.051083950707653 ] # c*unit_cell: lattice: - [ 3.611849490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.805924750000000, 3.127953420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.575619860000000 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 4 - symbol: Ca # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.104271740000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229061590000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437605070000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562394930000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770938410000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.895728260000000 ] mass: 40.078000 reduced_to: 8supercell: lattice: - [ 10.835548469999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.417774250000000, 9.383860259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.575619860000000 ] # c points: - symbol: N # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 35.453000 reduced_to: 28 - symbol: Ca # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.104271740000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.104271740000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.104271740000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.104271740000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.104271740000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.104271740000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.104271740000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.104271740000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.104271740000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229061590000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.229061590000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.229061590000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.229061590000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.229061590000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.229061590000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.229061590000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.229061590000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.229061590000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.437605070000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.437605070000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.437605070000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.437605070000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.437605070000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.437605070000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.437605070000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.437605070000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.437605070000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.562394930000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.562394930000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.562394930000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.562394930000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.562394930000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.562394930000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.562394930000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.562394930000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.562394930000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770938410000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.770938410000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.770938410000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.770938410000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.770938410000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.770938410000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.770938410000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.770938410000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.770938410000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.895728260000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.895728260000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.895728260000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.895728260000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.895728260000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.895728260000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.895728260000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.895728260000000 ] mass: 40.078000 reduced_to: 64 - symbol: Ca # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.895728260000000 ] mass: 40.078000 reduced_to: 64born_effective_charge:- # 1 (N) - [ -3.425015460000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.425015460000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.214233270000000 ]- # 2 (Cl) - [ -1.227314010000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.227314010000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.749805130000000 ]- # 3 (Ca) - [ 2.326164740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.326164740000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.982019200000000 ]- # 4 (Ca) - [ 2.326164740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.326164740000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.982019200000000 ]dielectric_constant: - [ 4.898287200000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.898287200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.519963980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0756668900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0145366900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0144833800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002491800000000, -0.0085335900000000, 0.0018915800000000 ] - [ -0.0002956300000000, 0.0085357700000000, -0.0019170500000000 ] - [ 0.0018332300000000, 0.0000097800000000, -0.0000014200000000 ] - [ -0.0002956300000000, -0.0085357700000000, 0.0019170500000000 ] - [ 0.0018332300000000, -0.0000097800000000, 0.0000014200000000 ] - [ -0.0002491800000000, 0.0085335900000000, -0.0018915800000000 ] - [ -0.0003659000000000, -0.0000010800000000, -0.0000015900000000 ] - [ 0.0002049900000000, -0.0001349500000000, 0.0002878000000000 ] - [ 0.0002085700000000, 0.0001331600000000, -0.0002906800000000 ] - [ -0.0001744800000000, -0.0001114400000000, -0.0002797900000000 ] - [ -0.0001762300000000, 0.0001092200000000, 0.0002792200000000 ] - [ 0.0003897400000000, -0.0000000400000000, 0.0000000600000000 ] - [ 0.0000275700000000, -0.0002064100000000, -0.0000411400000000 ] - [ -0.0000249100000000, 0.0000002900000000, -0.0000002200000000 ] - [ 0.0000285900000000, 0.0002108800000000, 0.0000401700000000 ] - [ -0.0001762300000000, -0.0001092200000000, -0.0002792200000000 ] - [ 0.0003897400000000, 0.0000000400000000, -0.0000000600000000 ] - [ -0.0001744800000000, 0.0001114400000000, 0.0002797900000000 ] - [ -0.0003659000000000, 0.0000010800000000, 0.0000015900000000 ] - [ 0.0002049900000000, 0.0001349500000000, -0.0002878000000000 ] - [ 0.0002085700000000, -0.0001331600000000, 0.0002906800000000 ] - [ 0.0000285900000000, -0.0002108800000000, -0.0000401700000000 ] - [ 0.0000275700000000, 0.0002064100000000, 0.0000411400000000 ] - [ -0.0000249100000000, -0.0000002900000000, 0.0000002200000000 ] - [ -0.0013989800000000, -0.0000011200000000, 0.0000049800000000 ] - [ 0.0014231700000000, -0.0008529300000000, -0.0014158100000000 ] - [ 0.0014166200000000, 0.0008455200000000, 0.0014081000000000 ] - [ 0.0000297200000000, -0.0008206500000000, 0.0020341200000000 ] - [ 0.0000216100000000, 0.0008233400000000, -0.0020273200000000 ] - [ 0.0007633900000000, 0.0000021800000000, -0.0000008200000000 ] - [ 0.0000976500000000, -0.0003835500000000, 0.0001586500000000 ] - [ -0.0000512800000000, -0.0000033700000000, 0.0000059800000000 ] - [ 0.0000985800000000, 0.0003853500000000, -0.0001550800000000 ] - [ 0.0000216100000000, -0.0008233400000000, 0.0020273200000000 ] - [ 0.0007633900000000, -0.0000021800000000, 0.0000008200000000 ] - [ 0.0000297200000000, 0.0008206500000000, -0.0020341200000000 ] - [ -0.0013989800000000, 0.0000011200000000, -0.0000049800000000 ] - [ 0.0014231700000000, 0.0008529300000000, 0.0014158100000000 ] - [ 0.0014166200000000, -0.0008455200000000, -0.0014081000000000 ] - [ 0.0000985800000000, -0.0003853500000000, 0.0001550800000000 ] - [ 0.0000976500000000, 0.0003835500000000, -0.0001586500000000 ] - [ -0.0000512800000000, 0.0000033700000000, -0.0000059800000000 ] - [ -0.0000345800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000187200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000189200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000093000000000, -0.0000151400000000, 0.0000061100000000 ] - [ -0.0000102900000000, 0.0000174500000000, -0.0000041900000000 ] - [ 0.0000211400000000, 0.0000017700000000, -0.0000012000000000 ] - [ -0.0000102900000000, -0.0000174500000000, 0.0000041900000000 ] - [ 0.0000211400000000, -0.0000017700000000, 0.0000012000000000 ] - [ -0.0000093000000000, 0.0000151400000000, -0.0000061100000000 ] - [ 0.0099836000000000, 0.0007524600000000, -0.0018746600000000 ] - [ -0.0050082900000000, 0.0000019800000000, 0.0000326700000000 ] - [ 0.0094579800000000, -0.0010773900000000, 0.0015369400000000 ] - [ 0.0112992500000000, -0.0000130600000000, 0.0000524400000000 ] - [ -0.0030854200000000, -0.0030120700000000, 0.0015142000000000 ] - [ -0.0030845100000000, 0.0029891300000000, -0.0014412500000000 ] - [ -0.0010338900000000, 0.0022975000000000, -0.0001698200000000 ] - [ -0.0010389300000000, -0.0022810100000000, 0.0002288700000000 ] - [ 0.0021050200000000, -0.0000059400000000, 0.0000288200000000 ] - [ 0.0112992500000000, 0.0000130600000000, -0.0000524400000000 ] - [ -0.0030854200000000, 0.0030120700000000, -0.0015142000000000 ] - [ -0.0030845100000000, -0.0029891300000000, 0.0014412500000000 ] - [ 0.0094579800000000, 0.0010773900000000, -0.0015369400000000 ] - [ 0.0099836000000000, -0.0007524600000000, 0.0018746600000000 ] - [ -0.0050082900000000, -0.0000019800000000, -0.0000326700000000 ] - [ -0.0010389300000000, 0.0022810100000000, -0.0002288700000000 ] - [ 0.0021050200000000, 0.0000059400000000, -0.0000288200000000 ] - [ -0.0010338900000000, -0.0022975000000000, 0.0001698200000000 ] - [ 0.0010288700000000, -0.0000047500000000, 0.0000374800000000 ] - [ -0.0005380300000000, 0.0000030300000000, -0.0006748300000000 ] - [ -0.0005404700000000, -0.0000015300000000, 0.0007360300000000 ] - [ 0.0003112300000000, 0.0002760500000000, 0.0002332700000000 ] - [ 0.0003107900000000, -0.0002738000000000, -0.0001673700000000 ] - [ -0.0006731100000000, -0.0000014800000000, 0.0000316700000000 ] - [ 0.0001186900000000, 0.0005999800000000, -0.0004641500000000 ] - [ -0.0002231200000000, -0.0000004800000000, 0.0000346800000000 ] - [ 0.0001252200000000, -0.0005954600000000, 0.0005441600000000 ] - [ 0.0000625000000000, 0.0000218600000000, -0.0001066100000000 ] - [ -0.0001353100000000, -0.0000012600000000, -0.0000322800000000 ] - [ 0.0000708600000000, -0.0000283000000000, 0.0000326400000000 ] - [ 0.0001108000000000, 0.0000019400000000, -0.0000334800000000 ] - [ -0.0000543400000000, -0.0000356300000000, -0.0000718400000000 ] - [ -0.0000549900000000, 0.0000384500000000, 0.0000082100000000 ] - [ -0.0000044000000000, 0.0000742100000000, -0.0000614500000000 ] - [ -0.0000069600000000, -0.0000760900000000, -0.0000076400000000 ] - [ 0.0000104500000000, 0.0000038300000000, -0.0000377600000000 ] - [ 0.0001108000000000, -0.0000019400000000, 0.0000334800000000 ] - [ -0.0000543400000000, 0.0000356300000000, 0.0000718400000000 ] - [ -0.0000549900000000, -0.0000384500000000, -0.0000082100000000 ] - [ 0.0000708600000000, 0.0000283000000000, -0.0000326400000000 ] - [ 0.0000625000000000, -0.0000218600000000, 0.0001066100000000 ] - [ -0.0001353100000000, 0.0000012600000000, 0.0000322800000000 ] - [ -0.0000069600000000, 0.0000760900000000, 0.0000076400000000 ] - [ 0.0000104500000000, -0.0000038300000000, 0.0000377600000000 ] - [ -0.0000044000000000, -0.0000742100000000, 0.0000614500000000 ] - [ 0.0010288700000000, 0.0000047500000000, -0.0000374800000000 ] - [ -0.0005380300000000, -0.0000030300000000, 0.0006748300000000 ] - [ -0.0005404700000000, 0.0000015300000000, -0.0007360300000000 ] - [ 0.0001252200000000, 0.0005954600000000, -0.0005441600000000 ] - [ 0.0001186900000000, -0.0005999800000000, 0.0004641500000000 ] - [ -0.0002231200000000, 0.0000004800000000, -0.0000346800000000 ] - [ 0.0003107900000000, 0.0002738000000000, 0.0001673700000000 ] - [ -0.0006731100000000, 0.0000014800000000, -0.0000316700000000 ] - [ 0.0003112300000000, -0.0002760500000000, -0.0002332700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0638682500000000 ] - [ -0.0000013400000000, -0.0022041200000000, -0.0062418600000000 ] - [ 0.0000013400000000, -0.0022041200000000, -0.0062418600000000 ] - [ 0.0019095000000000, 0.0011009000000000, -0.0062418600000000 ] - [ -0.0019095000000000, 0.0011009000000000, -0.0062418600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010629900000000 ] - [ 0.0019081500000000, 0.0011032200000000, -0.0062418600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010679300000000 ] - [ -0.0019081500000000, 0.0011032200000000, -0.0062418600000000 ] - [ 0.0000000000000000, -0.0003143100000000, 0.0012405000000000 ] - [ 0.0002869300000000, -0.0001656600000000, 0.0009255300000000 ] - [ -0.0002869300000000, -0.0001656600000000, 0.0009255300000000 ] - [ -0.0002722000000000, 0.0001571600000000, 0.0012405000000000 ] - [ 0.0002722000000000, 0.0001571600000000, 0.0012405000000000 ] - [ 0.0000000000000000, 0.0000372200000000, 0.0008101400000000 ] - [ -0.0000322300000000, -0.0000186100000000, 0.0008101400000000 ] - [ 0.0000000000000000, 0.0003313200000000, 0.0009255300000000 ] - [ 0.0000322300000000, -0.0000186100000000, 0.0008101400000000 ] - [ -0.0002724600000000, 0.0001573100000000, 0.0012382900000000 ] - [ 0.0000000000000000, 0.0000388600000000, 0.0008108300000000 ] - [ 0.0002724600000000, 0.0001573100000000, 0.0012382900000000 ] - [ 0.0000000000000000, -0.0003146200000000, 0.0012382900000000 ] - [ -0.0002820600000000, -0.0001628500000000, 0.0009221800000000 ] - [ 0.0002820600000000, -0.0001628500000000, 0.0009221800000000 ] - [ -0.0000336500000000, -0.0000194300000000, 0.0008108300000000 ] - [ 0.0000336500000000, -0.0000194300000000, 0.0008108300000000 ] - [ 0.0000000000000000, 0.0003256900000000, 0.0009221800000000 ] - [ 0.0000000000000000, 0.0021238600000000, 0.0023486600000000 ] - [ -0.0008380800000000, 0.0004838600000000, 0.0003783700000000 ] - [ 0.0008380800000000, 0.0004838600000000, 0.0003783700000000 ] - [ 0.0018393100000000, -0.0010619300000000, 0.0023486600000000 ] - [ -0.0018393100000000, -0.0010619300000000, 0.0023486600000000 ] - [ 0.0000000000000000, -0.0000188500000000, -0.0004594200000000 ] - [ 0.0000163300000000, 0.0000094300000000, -0.0004594200000000 ] - [ 0.0000000000000000, -0.0009677300000000, 0.0003783700000000 ] - [ -0.0000163300000000, 0.0000094300000000, -0.0004594200000000 ] - [ 0.0018562200000000, -0.0010716900000000, 0.0023627000000000 ] - [ 0.0000000000000000, -0.0000193300000000, -0.0004608000000000 ] - [ -0.0018562200000000, -0.0010716900000000, 0.0023627000000000 ] - [ 0.0000000000000000, 0.0021433700000000, 0.0023627000000000 ] - [ 0.0008455900000000, 0.0004882000000000, 0.0003833300000000 ] - [ -0.0008455900000000, 0.0004882000000000, 0.0003833300000000 ] - [ 0.0000167400000000, 0.0000096600000000, -0.0004608000000000 ] - [ -0.0000167400000000, 0.0000096600000000, -0.0004608000000000 ] - [ 0.0000000000000000, -0.0009764000000000, 0.0003833300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007997600000000 ] - [ 0.0000015300000000, -0.0000019900000000, 0.0007783100000000 ] - [ -0.0000015300000000, -0.0000019900000000, 0.0007783100000000 ] - [ 0.0000009600000000, 0.0000023200000000, 0.0007783100000000 ] - [ -0.0000009600000000, 0.0000023200000000, 0.0007783100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007695600000000 ] - [ 0.0000024900000000, -0.0000003300000000, 0.0007783100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007722400000000 ] - [ -0.0000024900000000, -0.0000003300000000, 0.0007783100000000 ] - [ 0.0001744300000000, -0.0001007100000000, 0.0135294300000000 ] - [ 0.0000000000000000, 0.0000320400000000, 0.0010525600000000 ] - [ -0.0001744300000000, -0.0001007100000000, 0.0135294300000000 ] - [ 0.0000000000000000, 0.0002014100000000, 0.0135294300000000 ] - [ 0.0012886400000000, 0.0007440000000000, 0.0016190800000000 ] - [ -0.0012886400000000, 0.0007440000000000, 0.0016190800000000 ] - [ -0.0000277500000000, -0.0000160200000000, 0.0010525600000000 ] - [ 0.0000277500000000, -0.0000160200000000, 0.0010525600000000 ] - [ 0.0000000000000000, -0.0014879900000000, 0.0016190800000000 ] - [ 0.0000000000000000, -0.0001530400000000, 0.0136458500000000 ] - [ -0.0013035400000000, 0.0007526000000000, 0.0015573500000000 ] - [ 0.0013035400000000, 0.0007526000000000, 0.0015573500000000 ] - [ -0.0001325400000000, 0.0000765200000000, 0.0136458500000000 ] - [ 0.0001325400000000, 0.0000765200000000, 0.0136458500000000 ] - [ 0.0000000000000000, 0.0000302800000000, 0.0009911600000000 ] - [ -0.0000262200000000, -0.0000151400000000, 0.0009911600000000 ] - [ 0.0000000000000000, -0.0015052000000000, 0.0015573500000000 ] - [ 0.0000262200000000, -0.0000151400000000, 0.0009911600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021361800000000 ] - [ -0.0008030000000000, -0.0002795000000000, -0.0008640500000000 ] - [ 0.0008030000000000, -0.0002795000000000, -0.0008640500000000 ] - [ 0.0006435500000000, -0.0005556700000000, -0.0008640500000000 ] - [ -0.0006435500000000, -0.0005556700000000, -0.0008640500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005261400000000 ] - [ -0.0001594500000000, 0.0008351600000000, -0.0008640500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000265300000000 ] - [ 0.0001594500000000, 0.0008351600000000, -0.0008640500000000 ] - [ -0.0000567000000000, 0.0000327400000000, -0.0009788800000000 ] - [ 0.0000000000000000, -0.0000253600000000, -0.0008772300000000 ] - [ 0.0000567000000000, 0.0000327400000000, -0.0009788800000000 ] - [ 0.0000000000000000, -0.0000654700000000, -0.0009788800000000 ] - [ -0.0000836800000000, -0.0000483100000000, -0.0008957900000000 ] - [ 0.0000836800000000, -0.0000483100000000, -0.0008957900000000 ] - [ 0.0000219700000000, 0.0000126800000000, -0.0008772300000000 ] - [ -0.0000219700000000, 0.0000126800000000, -0.0008772300000000 ] - [ 0.0000000000000000, 0.0000966200000000, -0.0008957900000000 ] - [ 0.0000000000000000, -0.0000700500000000, -0.0009126000000000 ] - [ 0.0000864700000000, -0.0000499200000000, -0.0008315000000000 ] - [ -0.0000864700000000, -0.0000499200000000, -0.0008315000000000 ] - [ -0.0000606700000000, 0.0000350300000000, -0.0009126000000000 ] - [ 0.0000606700000000, 0.0000350300000000, -0.0009126000000000 ] - [ 0.0000000000000000, -0.0000238700000000, -0.0008085800000000 ] - [ 0.0000206700000000, 0.0000119400000000, -0.0008085800000000 ] - [ 0.0000000000000000, 0.0000998400000000, -0.0008315000000000 ] - [ -0.0000206700000000, 0.0000119400000000, -0.0008085800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021908000000000 ] - [ 0.0008009200000000, -0.0002738600000000, -0.0009291600000000 ] - [ -0.0008009200000000, -0.0002738600000000, -0.0009291600000000 ] - [ -0.0001632900000000, 0.0008305500000000, -0.0009291600000000 ] - [ 0.0001632900000000, 0.0008305500000000, -0.0009291600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001006200000000 ] - [ 0.0006376400000000, -0.0005566900000000, -0.0009291600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005949800000000 ] - [ -0.0006376400000000, -0.0005566900000000, -0.0009291600000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0014047400000000, -0.0000034300000000, -0.0000077100000000 ] - [ 0.0014250400000000, 0.0008523700000000, 0.0008423000000000 ] - [ 0.0014218100000000, -0.0008484600000000, -0.0008403500000000 ] - [ 0.0000975500000000, -0.0003867300000000, 0.0000143800000000 ] - [ 0.0000969600000000, 0.0003855800000000, -0.0000162600000000 ] - [ -0.0000491100000000, 0.0000046600000000, -0.0000031600000000 ] - [ 0.0000204600000000, -0.0008259100000000, 0.0018476000000000 ] - [ 0.0007660100000000, -0.0000014500000000, 0.0000014100000000 ] - [ 0.0000284500000000, 0.0008239700000000, -0.0018482600000000 ] - [ -0.0000319200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000165800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000185000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000087500000000, -0.0000154300000000, 0.0000031500000000 ] - [ -0.0000088500000000, 0.0000147100000000, -0.0000034800000000 ] - [ 0.0000193500000000, 0.0000004100000000, 0.0000001800000000 ] - [ -0.0000088500000000, -0.0000147100000000, 0.0000034800000000 ] - [ 0.0000193500000000, -0.0000004100000000, -0.0000001800000000 ] - [ -0.0000087500000000, 0.0000154300000000, -0.0000031500000000 ] - [ 0.0000204600000000, 0.0008259100000000, -0.0018476000000000 ] - [ 0.0007660100000000, 0.0000014500000000, -0.0000014100000000 ] - [ 0.0000284500000000, -0.0008239700000000, 0.0018482600000000 ] - [ -0.0000491100000000, -0.0000046600000000, 0.0000031600000000 ] - [ 0.0000975500000000, 0.0003867300000000, -0.0000143800000000 ] - [ 0.0000969600000000, -0.0003855800000000, 0.0000162600000000 ] - [ 0.0014250400000000, -0.0008523700000000, -0.0008423000000000 ] - [ 0.0014218100000000, 0.0008484600000000, 0.0008403500000000 ] - [ -0.0014047400000000, 0.0000034300000000, 0.0000077100000000 ] - [ -0.0307399800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0051442000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0050331600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008857200000000, -0.0024154700000000, 0.0000645600000000 ] - [ 0.0008887100000000, 0.0024362400000000, -0.0000656600000000 ] - [ 0.0002125300000000, 0.0000017100000000, 0.0000002900000000 ] - [ 0.0008887100000000, -0.0024362400000000, 0.0000656600000000 ] - [ 0.0002125300000000, -0.0000017100000000, -0.0000002900000000 ] - [ 0.0008857200000000, 0.0024154700000000, -0.0000645600000000 ] - [ -0.0000380100000000, 0.0000341500000000, 0.0000530100000000 ] - [ 0.0000811700000000, 0.0000003500000000, 0.0000018900000000 ] - [ -0.0000378900000000, -0.0000300600000000, -0.0000508300000000 ] - [ 0.0000003600000000, 0.0000002500000000, 0.0000003700000000 ] - [ 0.0000044100000000, 0.0000437400000000, -0.0000093200000000 ] - [ 0.0000060900000000, -0.0000436800000000, 0.0000116700000000 ] - [ 0.0000554500000000, -0.0000327300000000, 0.0000855200000000 ] - [ 0.0000529800000000, 0.0000294500000000, -0.0000818600000000 ] - [ -0.0000936200000000, -0.0000012600000000, 0.0000017600000000 ] - [ -0.0000936200000000, 0.0000012600000000, -0.0000017600000000 ] - [ 0.0000554500000000, 0.0000327300000000, -0.0000855200000000 ] - [ 0.0000529800000000, -0.0000294500000000, 0.0000818600000000 ] - [ 0.0000044100000000, -0.0000437400000000, 0.0000093200000000 ] - [ 0.0000060900000000, 0.0000436800000000, -0.0000116700000000 ] - [ 0.0000003600000000, -0.0000002500000000, -0.0000003700000000 ] - [ -0.0000380100000000, -0.0000341500000000, -0.0000530100000000 ] - [ 0.0000811700000000, -0.0000003500000000, -0.0000018900000000 ] - [ -0.0000378900000000, 0.0000300600000000, 0.0000508300000000 ] - [ 0.0034265600000000, 0.0008535000000000, 0.0024879100000000 ] - [ -0.0015189000000000, -0.0000011500000000, 0.0000234000000000 ] - [ 0.0033176700000000, -0.0007725600000000, -0.0022652500000000 ] - [ 0.0003870900000000, 0.0000004100000000, 0.0000302400000000 ] - [ -0.0002303700000000, -0.0007412400000000, 0.0000923600000000 ] - [ -0.0002369800000000, 0.0007425700000000, -0.0000282800000000 ] - [ -0.0006552600000000, 0.0006046600000000, -0.0005010100000000 ] - [ -0.0006557700000000, -0.0005995000000000, 0.0005545900000000 ] - [ 0.0019647100000000, 0.0000048100000000, 0.0000256300000000 ] - [ 0.0007718900000000, 0.0000002400000000, -0.0000312100000000 ] - [ -0.0003770500000000, 0.0000129100000000, -0.0002806900000000 ] - [ -0.0003763800000000, -0.0000104200000000, 0.0002210800000000 ] - [ 0.0001628900000000, 0.0002229100000000, 0.0001061400000000 ] - [ 0.0001624200000000, -0.0002256800000000, -0.0001696400000000 ] - [ -0.0002723100000000, 0.0000017200000000, -0.0000321400000000 ] - [ 0.0000742100000000, 0.0003476400000000, -0.0001459100000000 ] - [ -0.0001650400000000, -0.0000008400000000, -0.0000289500000000 ] - [ 0.0000805200000000, -0.0003503700000000, 0.0000812600000000 ] - [ 0.0000390800000000, -0.0000001000000000, 0.0000335800000000 ] - [ -0.0000200400000000, -0.0000128800000000, 0.0000204400000000 ] - [ -0.0000198600000000, 0.0000129400000000, 0.0000454400000000 ] - [ -0.0000009200000000, 0.0000271000000000, 0.0000104000000000 ] - [ -0.0000004700000000, -0.0000266400000000, 0.0000560400000000 ] - [ 0.0000012200000000, 0.0000005500000000, 0.0000335900000000 ] - [ 0.0000240200000000, 0.0000087600000000, -0.0000028800000000 ] - [ -0.0000495700000000, 0.0000005800000000, 0.0000332700000000 ] - [ 0.0000242600000000, -0.0000094400000000, 0.0000686200000000 ] - [ 0.0000240200000000, -0.0000087600000000, 0.0000028800000000 ] - [ -0.0000495700000000, -0.0000005800000000, -0.0000332700000000 ] - [ 0.0000242600000000, 0.0000094400000000, -0.0000686200000000 ] - [ 0.0000012200000000, -0.0000005500000000, -0.0000335900000000 ] - [ -0.0000009200000000, -0.0000271000000000, -0.0000104000000000 ] - [ -0.0000004700000000, 0.0000266400000000, -0.0000560400000000 ] - [ -0.0000200400000000, 0.0000128800000000, -0.0000204400000000 ] - [ -0.0000198600000000, -0.0000129400000000, -0.0000454400000000 ] - [ 0.0000390800000000, 0.0000001000000000, -0.0000335800000000 ] - [ 0.0007718900000000, -0.0000002400000000, 0.0000312100000000 ] - [ -0.0003770500000000, -0.0000129100000000, 0.0002806900000000 ] - [ -0.0003763800000000, 0.0000104200000000, -0.0002210800000000 ] - [ 0.0000805200000000, 0.0003503700000000, -0.0000812600000000 ] - [ 0.0000742100000000, -0.0003476400000000, 0.0001459100000000 ] - [ -0.0001650400000000, 0.0000008400000000, 0.0000289500000000 ] - [ 0.0001624200000000, 0.0002256800000000, 0.0001696400000000 ] - [ -0.0002723100000000, -0.0000017200000000, 0.0000321400000000 ] - [ 0.0001628900000000, -0.0002229100000000, -0.0001061400000000 ] - [ 0.0019647100000000, -0.0000048100000000, -0.0000256300000000 ] - [ -0.0006552600000000, -0.0006046600000000, 0.0005010100000000 ] - [ -0.0006557700000000, 0.0005995000000000, -0.0005545900000000 ] - [ -0.0002303700000000, 0.0007412400000000, -0.0000923600000000 ] - [ -0.0002369800000000, -0.0007425700000000, 0.0000282800000000 ] - [ 0.0003870900000000, -0.0000004100000000, -0.0000302400000000 ] - [ 0.0034265600000000, -0.0008535000000000, -0.0024879100000000 ] - [ -0.0015189000000000, 0.0000011500000000, -0.0000234000000000 ] - [ 0.0033176700000000, 0.0007725600000000, 0.0022652500000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0023562100000000, 0.0023610500000000 ] - [ 0.0014145000000000, 0.0008166600000000, 0.0003794700000000 ] - [ -0.0014145000000000, 0.0008166600000000, 0.0003794700000000 ] - [ 0.0001595000000000, 0.0000920900000000, -0.0004671300000000 ] - [ -0.0001595000000000, 0.0000920900000000, -0.0004671300000000 ] - [ 0.0000000000000000, -0.0016333200000000, 0.0003794700000000 ] - [ 0.0020405400000000, -0.0011781000000000, 0.0023610500000000 ] - [ 0.0000000000000000, -0.0001841700000000, -0.0004671300000000 ] - [ -0.0020405400000000, -0.0011781000000000, 0.0023610500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007999600000000 ] - [ -0.0000001600000000, -0.0000040800000000, 0.0007797600000000 ] - [ 0.0000001600000000, -0.0000040800000000, 0.0007797600000000 ] - [ 0.0000036200000000, 0.0000019000000000, 0.0007797600000000 ] - [ -0.0000036200000000, 0.0000019000000000, 0.0007797600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007736200000000 ] - [ 0.0000034500000000, 0.0000021800000000, 0.0007797600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007744200000000 ] - [ -0.0000034500000000, 0.0000021800000000, 0.0007797600000000 ] - [ -0.0020250000000000, -0.0011691300000000, 0.0023507900000000 ] - [ 0.0000000000000000, -0.0001853000000000, -0.0004583100000000 ] - [ 0.0020250000000000, -0.0011691300000000, 0.0023507900000000 ] - [ 0.0000000000000000, -0.0016249400000000, 0.0003811700000000 ] - [ -0.0001604800000000, 0.0000926500000000, -0.0004583100000000 ] - [ 0.0001604800000000, 0.0000926500000000, -0.0004583100000000 ] - [ -0.0014072400000000, 0.0008124700000000, 0.0003811700000000 ] - [ 0.0014072400000000, 0.0008124700000000, 0.0003811700000000 ] - [ 0.0000000000000000, 0.0023382600000000, 0.0023507900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0387322700000000 ] - [ -0.0000080000000000, -0.0000722900000000, -0.0015768800000000 ] - [ 0.0000080000000000, -0.0000722900000000, -0.0015768800000000 ] - [ 0.0000666100000000, 0.0000292100000000, -0.0015768800000000 ] - [ -0.0000666100000000, 0.0000292100000000, -0.0015768800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010160300000000 ] - [ 0.0000586000000000, 0.0000430800000000, -0.0015768800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010193200000000 ] - [ -0.0000586000000000, 0.0000430800000000, -0.0015768800000000 ] - [ 0.0000530900000000, 0.0000306500000000, 0.0006602600000000 ] - [ 0.0000000000000000, -0.0000123100000000, 0.0006101600000000 ] - [ -0.0000530900000000, 0.0000306500000000, 0.0006602600000000 ] - [ 0.0000000000000000, 0.0001026300000000, 0.0005816400000000 ] - [ -0.0000106600000000, 0.0000061500000000, 0.0006101600000000 ] - [ 0.0000106600000000, 0.0000061500000000, 0.0006101600000000 ] - [ 0.0000888800000000, -0.0000513200000000, 0.0005816400000000 ] - [ -0.0000888800000000, -0.0000513200000000, 0.0005816400000000 ] - [ 0.0000000000000000, -0.0000613000000000, 0.0006602600000000 ] - [ 0.0000000000000000, -0.0000579100000000, 0.0006564900000000 ] - [ -0.0000833200000000, -0.0000481100000000, 0.0005793000000000 ] - [ 0.0000833200000000, -0.0000481100000000, 0.0005793000000000 ] - [ 0.0000106900000000, 0.0000061700000000, 0.0006061100000000 ] - [ -0.0000106900000000, 0.0000061700000000, 0.0006061100000000 ] - [ 0.0000000000000000, 0.0000962200000000, 0.0005793000000000 ] - [ -0.0000501600000000, 0.0000289600000000, 0.0006564900000000 ] - [ 0.0000000000000000, -0.0000123500000000, 0.0006061100000000 ] - [ 0.0000501600000000, 0.0000289600000000, 0.0006564900000000 ] - [ 0.0009107400000000, 0.0005258200000000, 0.0047550100000000 ] - [ 0.0000000000000000, 0.0002317700000000, 0.0013146400000000 ] - [ -0.0009107400000000, 0.0005258200000000, 0.0047550100000000 ] - [ 0.0000000000000000, -0.0007772100000000, 0.0013647900000000 ] - [ 0.0002007200000000, -0.0001158900000000, 0.0013146400000000 ] - [ -0.0002007200000000, -0.0001158900000000, 0.0013146400000000 ] - [ -0.0006730800000000, 0.0003886100000000, 0.0013647900000000 ] - [ 0.0006730800000000, 0.0003886100000000, 0.0013647900000000 ] - [ 0.0000000000000000, -0.0010516300000000, 0.0047550100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013046800000000 ] - [ -0.0005563400000000, -0.0000579500000000, -0.0007126800000000 ] - [ 0.0005563400000000, -0.0000579500000000, -0.0007126800000000 ] - [ 0.0003283600000000, -0.0004528300000000, -0.0007126800000000 ] - [ -0.0003283600000000, -0.0004528300000000, -0.0007126800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004807100000000 ] - [ -0.0002279800000000, 0.0005107800000000, -0.0007126800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004179500000000 ] - [ 0.0002279800000000, 0.0005107800000000, -0.0007126800000000 ] - [ 0.0000000000000000, -0.0000362200000000, -0.0006964200000000 ] - [ -0.0000073600000000, -0.0000042500000000, -0.0006689700000000 ] - [ 0.0000073600000000, -0.0000042500000000, -0.0006689700000000 ] - [ 0.0000182200000000, 0.0000105200000000, -0.0006530500000000 ] - [ -0.0000182200000000, 0.0000105200000000, -0.0006530500000000 ] - [ 0.0000000000000000, 0.0000085000000000, -0.0006689700000000 ] - [ -0.0000313600000000, 0.0000181100000000, -0.0006964200000000 ] - [ 0.0000000000000000, -0.0000210400000000, -0.0006530500000000 ] - [ 0.0000313600000000, 0.0000181100000000, -0.0006964200000000 ] - [ 0.0000100200000000, 0.0000057900000000, -0.0007445300000000 ] - [ 0.0000000000000000, 0.0000136100000000, -0.0007071000000000 ] - [ -0.0000100200000000, 0.0000057900000000, -0.0007445300000000 ] - [ 0.0000000000000000, 0.0000420700000000, -0.0007235400000000 ] - [ 0.0000117800000000, -0.0000068000000000, -0.0007071000000000 ] - [ -0.0000117800000000, -0.0000068000000000, -0.0007071000000000 ] - [ 0.0000364300000000, -0.0000210400000000, -0.0007235400000000 ] - [ -0.0000364300000000, -0.0000210400000000, -0.0007235400000000 ] - [ 0.0000000000000000, -0.0000115700000000, -0.0007445300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012238000000000 ] - [ 0.0005417300000000, -0.0000567000000000, -0.0006557700000000 ] - [ -0.0005417300000000, -0.0000567000000000, -0.0006557700000000 ] - [ -0.0002217600000000, 0.0004975100000000, -0.0006557700000000 ] - [ 0.0002217600000000, 0.0004975100000000, -0.0006557700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003806200000000 ] - [ 0.0003199700000000, -0.0004408000000000, -0.0006557700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004288400000000 ] - [ -0.0003199700000000, -0.0004408000000000, -0.0006557700000000 ] - [ 0.0000000000000000, -0.0008648800000000, 0.0045110600000000 ] - [ 0.0006601200000000, 0.0003811200000000, 0.0013028800000000 ] - [ -0.0006601200000000, 0.0003811200000000, 0.0013028800000000 ] - [ -0.0001919400000000, -0.0001108200000000, 0.0012541100000000 ] - [ 0.0001919400000000, -0.0001108200000000, 0.0012541100000000 ] - [ 0.0000000000000000, -0.0007622400000000, 0.0013028800000000 ] - [ -0.0007490100000000, 0.0004324400000000, 0.0045110600000000 ] - [ 0.0000000000000000, 0.0002216300000000, 0.0012541100000000 ] - [ 0.0007490100000000, 0.0004324400000000, 0.0045110600000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0094540900000000, 0.0010856900000000, 0.0002130500000000 ] - [ 0.0099976900000000, -0.0007340500000000, 0.0001811000000000 ] - [ -0.0050183300000000, -0.0000106200000000, -0.0000091300000000 ] - [ -0.0010222800000000, 0.0022900600000000, -0.0000338000000000 ] - [ 0.0021156800000000, 0.0000088900000000, -0.0000054800000000 ] - [ -0.0010601800000000, -0.0023037500000000, 0.0000203400000000 ] - [ 0.0113041000000000, -0.0000070600000000, 0.0000240100000000 ] - [ -0.0030959300000000, 0.0030122100000000, -0.0013050100000000 ] - [ -0.0030785000000000, -0.0029937500000000, 0.0012822400000000 ] - [ 0.0000538300000000, -0.0000152100000000, 0.0000553300000000 ] - [ 0.0000626200000000, 0.0000242500000000, -0.0000560700000000 ] - [ -0.0001178600000000, -0.0000035600000000, -0.0000049000000000 ] - [ -0.0000456600000000, 0.0000384900000000, 0.0000812000000000 ] - [ 0.0000982100000000, 0.0000055400000000, 0.0000023200000000 ] - [ -0.0000507000000000, -0.0000335400000000, -0.0000797900000000 ] - [ 0.0000208000000000, -0.0000075300000000, 0.0000008600000000 ] - [ -0.0000058800000000, 0.0000622800000000, 0.0000188500000000 ] - [ -0.0000159100000000, -0.0000689900000000, -0.0000224800000000 ] - [ 0.0010194200000000, -0.0000005400000000, 0.0000091000000000 ] - [ -0.0005232100000000, -0.0002197400000000, 0.0008031800000000 ] - [ -0.0005458800000000, 0.0002193200000000, -0.0007892000000000 ] - [ 0.0001154400000000, 0.0003792200000000, -0.0001543800000000 ] - [ 0.0001297200000000, -0.0003810600000000, 0.0001640900000000 ] - [ -0.0002248800000000, -0.0000029900000000, 0.0000029300000000 ] - [ 0.0003128600000000, 0.0004868200000000, 0.0006444900000000 ] - [ -0.0006776900000000, 0.0000116500000000, 0.0000076400000000 ] - [ 0.0003134200000000, -0.0004905900000000, -0.0006281200000000 ] - [ 0.0033082000000000, 0.0007789000000000, 0.0007555800000000 ] - [ 0.0034382100000000, -0.0008533000000000, -0.0009011400000000 ] - [ -0.0015209200000000, 0.0000029900000000, 0.0000082900000000 ] - [ -0.0006554300000000, 0.0006076400000000, -0.0006713400000000 ] - [ 0.0019597300000000, -0.0000114900000000, 0.0000128100000000 ] - [ -0.0006518700000000, -0.0006053500000000, 0.0006836700000000 ] - [ 0.0003957100000000, -0.0000054300000000, 0.0000018900000000 ] - [ -0.0002399700000000, 0.0007383300000000, -0.0002040200000000 ] - [ -0.0002367300000000, -0.0007413900000000, 0.0002079900000000 ] - [ 0.0007704200000000, 0.0000016900000000, 0.0000015400000000 ] - [ -0.0003736800000000, 0.0000878800000000, -0.0005579800000000 ] - [ -0.0003783100000000, -0.0000862600000000, 0.0005594300000000 ] - [ 0.0001619400000000, 0.0003005900000000, 0.0003254400000000 ] - [ 0.0001619700000000, -0.0002982700000000, -0.0003244300000000 ] - [ -0.0002718000000000, 0.0000016900000000, 0.0000016100000000 ] - [ 0.0000758300000000, 0.0002705100000000, -0.0002326100000000 ] - [ -0.0001628300000000, -0.0000007200000000, -0.0000018200000000 ] - [ 0.0000771800000000, -0.0002750700000000, 0.0002345000000000 ] - [ 0.0000234400000000, 0.0000071600000000, -0.0000213200000000 ] - [ 0.0000250000000000, -0.0000080400000000, 0.0000173300000000 ] - [ -0.0000490600000000, 0.0000023600000000, -0.0000032500000000 ] - [ -0.0000038200000000, 0.0000289700000000, 0.0000065300000000 ] - [ 0.0000039200000000, 0.0000014600000000, -0.0000001400000000 ] - [ -0.0000011000000000, -0.0000249900000000, -0.0000105500000000 ] - [ 0.0000368000000000, -0.0000027700000000, -0.0000046800000000 ] - [ -0.0000202000000000, 0.0000112200000000, 0.0000213100000000 ] - [ -0.0000171700000000, -0.0000161400000000, -0.0000279600000000 ] - [ -0.0691703500000000, -0.0002170700000000, -0.0003040800000000 ] - [ 0.0130918000000000, 0.0000428200000000, 0.0006758200000000 ] - [ 0.0129023000000000, -0.0000289600000000, -0.0005968900000000 ] - [ 0.0008400300000000, -0.0069714400000000, 0.0006639900000000 ] - [ 0.0008381800000000, 0.0069934000000000, -0.0005749800000000 ] - [ 0.0014837600000000, 0.0000110700000000, 0.0000438200000000 ] - [ 0.0008202700000000, -0.0070769000000000, 0.0012968300000000 ] - [ 0.0014824200000000, -0.0000032000000000, 0.0000294100000000 ] - [ 0.0008597100000000, 0.0070335500000000, -0.0012159300000000 ] - [ 0.0042304600000000, 0.0064839000000000, -0.0114669900000000 ] - [ 0.0041792300000000, -0.0065192100000000, 0.0114585200000000 ] - [ 0.0021433600000000, 0.0000048500000000, -0.0000312400000000 ] - [ 0.0039235300000000, -0.0020645200000000, -0.0019902000000000 ] - [ -0.0070553800000000, -0.0000406800000000, -0.0000769300000000 ] - [ 0.0039374400000000, 0.0020953000000000, 0.0019255700000000 ] - [ 0.0003272700000000, 0.0000096100000000, -0.0000468000000000 ] - [ -0.0002079200000000, -0.0013608500000000, 0.0000827300000000 ] - [ -0.0001878800000000, 0.0013427700000000, -0.0001591800000000 ] - [ -0.0001649800000000, 0.0000345600000000, -0.0001929400000000 ] - [ -0.0001644200000000, -0.0000364000000000, 0.0002751000000000 ] - [ 0.0003312200000000, 0.0000000500000000, 0.0000406800000000 ] - [ 0.0001079900000000, -0.0001269200000000, 0.0000044000000000 ] - [ -0.0002181900000000, 0.0000023900000000, 0.0000430900000000 ] - [ 0.0001080500000000, 0.0001302800000000, 0.0000790900000000 ] - [ -0.0001033300000000, -0.0000012400000000, 0.0000402300000000 ] - [ 0.0000532200000000, -0.0001591700000000, 0.0002305800000000 ] - [ 0.0000551700000000, 0.0001567300000000, -0.0001435000000000 ] - [ -0.0000358000000000, -0.0000022600000000, -0.0000410500000000 ] - [ 0.0000179000000000, -0.0000032000000000, -0.0000378400000000 ] - [ 0.0000171300000000, 0.0000007700000000, -0.0000451800000000 ] - [ -0.0000120800000000, -0.0000141400000000, -0.0000498200000000 ] - [ -0.0000100400000000, 0.0000196100000000, -0.0000340800000000 ] - [ 0.0000213200000000, 0.0000020100000000, -0.0000414300000000 ] - [ -0.0000104100000000, -0.0000161600000000, -0.0000473400000000 ] - [ 0.0000201900000000, -0.0000009800000000, -0.0000438200000000 ] - [ -0.0000091800000000, 0.0000146200000000, -0.0000358000000000 ] - [ -0.0001673500000000, -0.0000331200000000, 0.0002209300000000 ] - [ -0.0001688300000000, 0.0000302800000000, -0.0001465000000000 ] - [ 0.0003388100000000, -0.0000011800000000, 0.0000390600000000 ] - [ 0.0000577600000000, -0.0001604700000000, 0.0001344700000000 ] - [ -0.0001076900000000, 0.0000027900000000, 0.0000410000000000 ] - [ 0.0000566900000000, 0.0001664000000000, -0.0000532000000000 ] - [ -0.0002203000000000, -0.0000000700000000, 0.0000396100000000 ] - [ 0.0001083700000000, -0.0001307200000000, -0.0000083100000000 ] - [ 0.0001096900000000, 0.0001281100000000, 0.0000861500000000 ] - [ -0.0004556900000000, -0.0015310400000000, 0.0016902900000000 ] - [ -0.0004664400000000, 0.0015389000000000, -0.0017678900000000 ] - [ 0.0009268500000000, 0.0000005700000000, -0.0000437600000000 ] - [ -0.0000277800000000, -0.0005488800000000, 0.0001962700000000 ] - [ 0.0001263900000000, -0.0000065800000000, -0.0000377000000000 ] - [ -0.0000290100000000, 0.0005484800000000, -0.0002828400000000 ] - [ -0.0031151100000000, -0.0000004900000000, -0.0000394700000000 ] - [ 0.0016081500000000, -0.0008609600000000, -0.0014003100000000 ] - [ 0.0016130500000000, 0.0008593700000000, 0.0013193100000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0018816800000000, 0.0010863900000000, 0.0136914600000000 ] - [ 0.0018816800000000, 0.0010863900000000, 0.0136914600000000 ] - [ 0.0000000000000000, 0.0002306300000000, 0.0010213100000000 ] - [ -0.0001997400000000, -0.0001153200000000, 0.0010213100000000 ] - [ 0.0000000000000000, -0.0017136300000000, 0.0015866300000000 ] - [ 0.0001997400000000, -0.0001153200000000, 0.0010213100000000 ] - [ 0.0000000000000000, -0.0021727700000000, 0.0136914600000000 ] - [ -0.0014840500000000, 0.0008568200000000, 0.0015866300000000 ] - [ 0.0014840500000000, 0.0008568200000000, 0.0015866300000000 ] - [ 0.0000648200000000, 0.0000374200000000, -0.0009407500000000 ] - [ -0.0000648200000000, 0.0000374200000000, -0.0009407500000000 ] - [ 0.0000000000000000, 0.0000271800000000, -0.0008417600000000 ] - [ 0.0000388300000000, -0.0000224200000000, -0.0008651300000000 ] - [ 0.0000000000000000, -0.0000748500000000, -0.0009407500000000 ] - [ -0.0000388300000000, -0.0000224200000000, -0.0008651300000000 ] - [ 0.0000000000000000, 0.0000448300000000, -0.0008651300000000 ] - [ -0.0000235300000000, -0.0000135900000000, -0.0008417600000000 ] - [ 0.0000235300000000, -0.0000135900000000, -0.0008417600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021589800000000 ] - [ 0.0007073700000000, 0.0001759100000000, -0.0008931600000000 ] - [ -0.0007073700000000, 0.0001759100000000, -0.0008931600000000 ] - [ -0.0005060200000000, 0.0005246400000000, -0.0008931600000000 ] - [ 0.0005060200000000, 0.0005246400000000, -0.0008931600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000593900000000 ] - [ 0.0002013400000000, -0.0007005500000000, -0.0008931600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005511500000000 ] - [ -0.0002013400000000, -0.0007005500000000, -0.0008931600000000 ] - [ 0.0022990100000000, 0.0013273300000000, 0.0045607400000000 ] - [ -0.0022990100000000, 0.0013273300000000, 0.0045607400000000 ] - [ 0.0000000000000000, 0.0000715700000000, 0.0012798900000000 ] - [ -0.0005297300000000, 0.0003058400000000, 0.0013233100000000 ] - [ 0.0000000000000000, -0.0026546700000000, 0.0045607400000000 ] - [ 0.0005297300000000, 0.0003058400000000, 0.0013233100000000 ] - [ 0.0000000000000000, -0.0006116800000000, 0.0013233100000000 ] - [ -0.0000619800000000, -0.0000357900000000, 0.0012798900000000 ] - [ 0.0000619800000000, -0.0000357900000000, 0.0012798900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012806600000000 ] - [ -0.0002501800000000, -0.0000189400000000, -0.0006811100000000 ] - [ 0.0002501800000000, -0.0000189400000000, -0.0006811100000000 ] - [ 0.0001415000000000, -0.0002071900000000, -0.0006811100000000 ] - [ -0.0001415000000000, -0.0002071900000000, -0.0006811100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004558500000000 ] - [ -0.0001086900000000, 0.0002261400000000, -0.0006811100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003781900000000 ] - [ 0.0001086900000000, 0.0002261400000000, -0.0006811100000000 ] - [ -0.0000358800000000, 0.0000207200000000, -0.0007189700000000 ] - [ 0.0000358800000000, 0.0000207200000000, -0.0007189700000000 ] - [ 0.0000000000000000, 0.0000254400000000, -0.0006776500000000 ] - [ -0.0000220300000000, -0.0000127200000000, -0.0006776500000000 ] - [ 0.0000000000000000, 0.0000133600000000, -0.0006977400000000 ] - [ 0.0000220300000000, -0.0000127200000000, -0.0006776500000000 ] - [ 0.0000000000000000, -0.0000414300000000, -0.0007189700000000 ] - [ 0.0000115700000000, -0.0000066800000000, -0.0006977400000000 ] - [ -0.0000115700000000, -0.0000066800000000, -0.0006977400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0810484900000000 ] - [ -0.0006588000000000, -0.0010798900000000, -0.0045729100000000 ] - [ 0.0006588000000000, -0.0010798900000000, -0.0045729100000000 ] - [ 0.0012646100000000, -0.0000305900000000, -0.0045729100000000 ] - [ -0.0012646100000000, -0.0000305900000000, -0.0045729100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020743600000000 ] - [ 0.0006058100000000, 0.0011104800000000, -0.0045729100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020702900000000 ] - [ -0.0006058100000000, 0.0011104800000000, -0.0045729100000000 ] - [ -0.0115398700000000, -0.0066625500000000, 0.0117827200000000 ] - [ 0.0115398700000000, -0.0066625500000000, 0.0117827200000000 ] - [ 0.0000000000000000, -0.0001397600000000, 0.0003046400000000 ] - [ -0.0019611600000000, 0.0011322800000000, 0.0013590900000000 ] - [ 0.0000000000000000, 0.0133251000000000, 0.0117827200000000 ] - [ 0.0019611600000000, 0.0011322800000000, 0.0013590900000000 ] - [ 0.0000000000000000, -0.0022645600000000, 0.0013590900000000 ] - [ 0.0001210300000000, 0.0000698800000000, 0.0003046400000000 ] - [ -0.0001210300000000, 0.0000698800000000, 0.0003046400000000 ] - [ -0.0001829400000000, 0.0001056200000000, 0.0009489000000000 ] - [ 0.0001829400000000, 0.0001056200000000, 0.0009489000000000 ] - [ 0.0000000000000000, 0.0000568200000000, 0.0007620800000000 ] - [ -0.0000492100000000, -0.0000284100000000, 0.0007620800000000 ] - [ 0.0000000000000000, 0.0001057400000000, 0.0007277200000000 ] - [ 0.0000492100000000, -0.0000284100000000, 0.0007620800000000 ] - [ 0.0000000000000000, -0.0002112400000000, 0.0009489000000000 ] - [ 0.0000915800000000, -0.0000528700000000, 0.0007277200000000 ] - [ -0.0000915800000000, -0.0000528700000000, 0.0007277200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007991300000000 ] - [ 0.0000047800000000, 0.0000067700000000, 0.0007653400000000 ] - [ -0.0000047800000000, 0.0000067700000000, 0.0007653400000000 ] - [ -0.0000082600000000, 0.0000007600000000, 0.0007653400000000 ] - [ 0.0000082600000000, 0.0000007600000000, 0.0007653400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007416500000000 ] - [ -0.0000034700000000, -0.0000075300000000, 0.0007653400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007502900000000 ] - [ 0.0000034700000000, -0.0000075300000000, 0.0007653400000000 ] - [ 0.0002291400000000, 0.0001322900000000, 0.0009443000000000 ] - [ -0.0002291400000000, 0.0001322900000000, 0.0009443000000000 ] - [ 0.0000000000000000, 0.0000404800000000, 0.0007637800000000 ] - [ 0.0001880100000000, -0.0001085500000000, 0.0007274200000000 ] - [ 0.0000000000000000, -0.0002645900000000, 0.0009443000000000 ] - [ -0.0001880100000000, -0.0001085500000000, 0.0007274200000000 ] - [ 0.0000000000000000, 0.0002171000000000, 0.0007274200000000 ] - [ -0.0000350600000000, -0.0000202400000000, 0.0007637800000000 ] - [ 0.0000350600000000, -0.0000202400000000, 0.0007637800000000 ] - [ 0.0017238200000000, -0.0009952500000000, 0.0024412500000000 ] - [ -0.0017238200000000, -0.0009952500000000, 0.0024412500000000 ] - [ 0.0000000000000000, -0.0002731300000000, -0.0004302800000000 ] - [ 0.0002365400000000, 0.0001365600000000, -0.0004302800000000 ] - [ 0.0000000000000000, -0.0015682300000000, 0.0009728500000000 ] - [ -0.0002365400000000, 0.0001365600000000, -0.0004302800000000 ] - [ 0.0000000000000000, 0.0019904900000000, 0.0024412500000000 ] - [ -0.0013581300000000, 0.0007841100000000, 0.0009728500000000 ] - [ 0.0013581300000000, 0.0007841100000000, 0.0009728500000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0015167300000000, -0.0008756800000000, -0.0134832200000000 ] - [ -0.0015167300000000, -0.0008756800000000, -0.0134832200000000 ] - [ 0.0000000000000000, -0.0002334000000000, -0.0010303600000000 ] - [ 0.0002021300000000, 0.0001167000000000, -0.0010303600000000 ] - [ 0.0000000000000000, 0.0017132300000000, -0.0015846800000000 ] - [ -0.0002021300000000, 0.0001167000000000, -0.0010303600000000 ] - [ 0.0000000000000000, 0.0017513600000000, -0.0134832200000000 ] - [ 0.0014837000000000, -0.0008566200000000, -0.0015846800000000 ] - [ -0.0014837000000000, -0.0008566200000000, -0.0015846800000000 ] - [ -0.0000619200000000, -0.0000357500000000, 0.0009428700000000 ] - [ 0.0000619200000000, -0.0000357500000000, 0.0009428700000000 ] - [ 0.0000000000000000, -0.0000276300000000, 0.0008463000000000 ] - [ -0.0000377500000000, 0.0000218000000000, 0.0008686600000000 ] - [ 0.0000000000000000, 0.0000715000000000, 0.0009428700000000 ] - [ 0.0000377500000000, 0.0000218000000000, 0.0008686600000000 ] - [ 0.0000000000000000, -0.0000435900000000, 0.0008686600000000 ] - [ 0.0000239300000000, 0.0000138200000000, 0.0008463000000000 ] - [ -0.0000239300000000, 0.0000138200000000, 0.0008463000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021742700000000 ] - [ -0.0007109500000000, -0.0001766800000000, 0.0008994500000000 ] - [ 0.0007109500000000, -0.0001766800000000, 0.0008994500000000 ] - [ 0.0005084900000000, -0.0005273600000000, 0.0008994500000000 ] - [ -0.0005084900000000, -0.0005273600000000, 0.0008994500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000639900000000 ] - [ -0.0002024600000000, 0.0007040400000000, 0.0008994500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005546700000000 ] - [ 0.0002024600000000, 0.0007040400000000, 0.0008994500000000 ] - [ -0.0024505200000000, -0.0014148100000000, -0.0047247100000000 ] - [ 0.0024505200000000, -0.0014148100000000, -0.0047247100000000 ] - [ 0.0000000000000000, -0.0000739800000000, -0.0012881700000000 ] - [ 0.0005331800000000, -0.0003078300000000, -0.0013317700000000 ] - [ 0.0000000000000000, 0.0028296200000000, -0.0047247100000000 ] - [ -0.0005331800000000, -0.0003078300000000, -0.0013317700000000 ] - [ 0.0000000000000000, 0.0006156700000000, -0.0013317700000000 ] - [ 0.0000640700000000, 0.0000369900000000, -0.0012881700000000 ] - [ -0.0000640700000000, 0.0000369900000000, -0.0012881700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012700800000000 ] - [ 0.0002499800000000, 0.0000169100000000, 0.0006884600000000 ] - [ -0.0002499800000000, 0.0000169100000000, 0.0006884600000000 ] - [ -0.0001396300000000, 0.0002080300000000, 0.0006884600000000 ] - [ 0.0001396300000000, 0.0002080300000000, 0.0006884600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004685900000000 ] - [ 0.0001103500000000, -0.0002249400000000, 0.0006884600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003871400000000 ] - [ -0.0001103500000000, -0.0002249400000000, 0.0006884600000000 ] - [ 0.0000323600000000, -0.0000186800000000, 0.0007219900000000 ] - [ -0.0000323600000000, -0.0000186800000000, 0.0007219900000000 ] - [ 0.0000000000000000, -0.0000247300000000, 0.0006785000000000 ] - [ 0.0000214200000000, 0.0000123700000000, 0.0006785000000000 ] - [ 0.0000000000000000, -0.0000120700000000, 0.0006997500000000 ] - [ -0.0000214200000000, 0.0000123700000000, 0.0006785000000000 ] - [ 0.0000000000000000, 0.0000373700000000, 0.0007219900000000 ] - [ -0.0000104500000000, 0.0000060400000000, 0.0006997500000000 ] - [ 0.0000104500000000, 0.0000060400000000, 0.0006997500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0807068600000000 ] - [ 0.0006047400000000, 0.0010911100000000, 0.0046488000000000 ] - [ -0.0006047400000000, 0.0010911100000000, 0.0046488000000000 ] - [ -0.0012473000000000, -0.0000218400000000, 0.0046488000000000 ] - [ 0.0012473000000000, -0.0000218400000000, 0.0046488000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021306600000000 ] - [ -0.0006425600000000, -0.0010692700000000, 0.0046488000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021363300000000 ] - [ 0.0006425600000000, -0.0010692700000000, 0.0046488000000000 ] - [ 0.0113930300000000, 0.0065777700000000, -0.0117872000000000 ] - [ -0.0113930300000000, 0.0065777700000000, -0.0117872000000000 ] - [ 0.0000000000000000, 0.0001356300000000, -0.0003565600000000 ] - [ 0.0019656200000000, -0.0011348500000000, -0.0014075500000000 ] - [ 0.0000000000000000, -0.0131555400000000, -0.0117872000000000 ] - [ -0.0019656200000000, -0.0011348500000000, -0.0014075500000000 ] - [ 0.0000000000000000, 0.0022697000000000, -0.0014075500000000 ] - [ -0.0001174600000000, -0.0000678200000000, -0.0003565600000000 ] - [ 0.0001174600000000, -0.0000678200000000, -0.0003565600000000 ] - [ 0.0001771600000000, -0.0001022800000000, -0.0008970800000000 ] - [ -0.0001771600000000, -0.0001022800000000, -0.0008970800000000 ] - [ 0.0000000000000000, -0.0000552200000000, -0.0007115300000000 ] - [ 0.0000478200000000, 0.0000276100000000, -0.0007115300000000 ] - [ 0.0000000000000000, -0.0001026800000000, -0.0006765200000000 ] - [ -0.0000478200000000, 0.0000276100000000, -0.0007115300000000 ] - [ 0.0000000000000000, 0.0002045700000000, -0.0008970800000000 ] - [ -0.0000889200000000, 0.0000513400000000, -0.0006765200000000 ] - [ 0.0000889200000000, 0.0000513400000000, -0.0006765200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008518800000000 ] - [ -0.0000023000000000, -0.0000045400000000, -0.0008220000000000 ] - [ 0.0000023000000000, -0.0000045400000000, -0.0008220000000000 ] - [ 0.0000050800000000, 0.0000002800000000, -0.0008220000000000 ] - [ -0.0000050800000000, 0.0000002800000000, -0.0008220000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008019400000000 ] - [ 0.0000027800000000, 0.0000042600000000, -0.0008220000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008100300000000 ] - [ -0.0000027800000000, 0.0000042600000000, -0.0008220000000000 ] - [ -0.0002390300000000, -0.0001380000000000, -0.0008994000000000 ] - [ 0.0002390300000000, -0.0001380000000000, -0.0008994000000000 ] - [ 0.0000000000000000, -0.0000424600000000, -0.0007119800000000 ] - [ -0.0001894700000000, 0.0001093900000000, -0.0006748000000000 ] - [ 0.0000000000000000, 0.0002760100000000, -0.0008994000000000 ] - [ 0.0001894700000000, 0.0001093900000000, -0.0006748000000000 ] - [ 0.0000000000000000, -0.0002187800000000, -0.0006748000000000 ] - [ 0.0000367700000000, 0.0000212300000000, -0.0007119800000000 ] - [ -0.0000367700000000, 0.0000212300000000, -0.0007119800000000 ] - [ -0.0017445200000000, 0.0010072000000000, -0.0025087000000000 ] - [ 0.0017445200000000, 0.0010072000000000, -0.0025087000000000 ] - [ 0.0000000000000000, 0.0002765100000000, 0.0003765000000000 ] - [ -0.0002394600000000, -0.0001382500000000, 0.0003765000000000 ] - [ 0.0000000000000000, 0.0015733900000000, -0.0010326600000000 ] - [ 0.0002394600000000, -0.0001382500000000, 0.0003765000000000 ] - [ 0.0000000000000000, -0.0020143900000000, -0.0025087000000000 ] - [ 0.0013626000000000, -0.0007867000000000, -0.0010326600000000 ] - [ -0.0013626000000000, -0.0007867000000000, -0.0010326600000000 ]