# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e3bdb75-d918-4eed-b089-d3d1811a2b2a/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 Y2C(NO)2 / P6_3/mmc (194) / materials id 558658](https://mdr.nims.go.jp/datasets/b4bbc47e-bab6-44a6-991b-0c891165dbae) ## 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: - [ 3.685064110000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.842532050000000, 3.191359129999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.263803580000001 ] # c points: - symbol: Y # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411553440000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.911553440000000 ] mass: 88.905850 - symbol: Y # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.088446560000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.588446560000000 ] mass: 88.905850 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 12.010700 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.674105360000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.174105360000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.825894640000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.325894640000000 ] mass: 14.006700 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.948537250000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.051462750000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.448537250000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.551462750000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.271365699523746, 0.156673059431945, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.313346119714205, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.061486231992480 ] # c*unit_cell: lattice: - [ 3.685064110000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.842532050000000, 3.191359130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.263803580000001 ] # c points: - symbol: Y # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411553440000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.911553440000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.088446560000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.588446560000000 ] mass: 88.905850 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.674105360000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.174105360000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.825894640000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.325894640000000 ] mass: 14.006700 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.948537250000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.051462750000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.448537250000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.551462750000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 11.055192330000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.527596150000000, 9.574077389999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.263803580000001 ] # c points: - symbol: Y # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.411553440000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.411553440000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.411553440000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.411553440000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.411553440000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.411553440000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.411553440000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.411553440000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.411553440000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.911553440000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.911553440000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.911553440000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.911553440000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.911553440000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.911553440000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.911553440000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.911553440000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.911553440000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.088446560000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.088446560000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.088446560000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.088446560000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.088446560000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.088446560000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.088446560000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.088446560000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.088446560000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.588446560000000 ] mass: 88.905850 reduced_to: 28 - symbol: Y # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.588446560000000 ] mass: 88.905850 reduced_to: 28 - symbol: Y # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.588446560000000 ] mass: 88.905850 reduced_to: 28 - symbol: Y # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.588446560000000 ] mass: 88.905850 reduced_to: 28 - symbol: Y # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.588446560000000 ] mass: 88.905850 reduced_to: 28 - symbol: Y # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.588446560000000 ] mass: 88.905850 reduced_to: 28 - symbol: Y # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.588446560000000 ] mass: 88.905850 reduced_to: 28 - symbol: Y # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.588446560000000 ] mass: 88.905850 reduced_to: 28 - symbol: Y # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.588446560000000 ] mass: 88.905850 reduced_to: 28 - symbol: C # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 12.010700 reduced_to: 46 - symbol: N # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.674105360000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.674105360000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.674105360000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.674105360000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.674105360000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.674105360000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.674105360000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.674105360000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.674105360000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.174105360000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.174105360000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.174105360000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.174105360000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.174105360000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.174105360000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.174105360000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.174105360000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.174105360000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.825894640000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.825894640000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.825894640000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.825894640000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.825894640000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.825894640000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.825894640000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.825894640000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.825894640000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.325894640000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.325894640000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.325894640000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.325894640000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.325894640000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.325894640000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.325894640000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.325894640000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.325894640000000 ] mass: 14.006700 reduced_to: 82 - symbol: O # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.948537250000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.948537250000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.948537250000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.948537250000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.948537250000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.948537250000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.948537250000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.948537250000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.948537250000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.051462750000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.051462750000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.051462750000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.051462750000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.051462750000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.051462750000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.051462750000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.051462750000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.051462750000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 109 coordinates: [ 0.222222223333333, 0.111111110000000, 0.448537250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.555555556666667, 0.111111110000000, 0.448537250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.888888890000000, 0.111111110000000, 0.448537250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.222222223333333, 0.444444443333333, 0.448537250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.555555556666667, 0.444444443333333, 0.448537250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.888888890000000, 0.444444443333333, 0.448537250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.222222223333333, 0.777777776666667, 0.448537250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.555555556666667, 0.777777776666667, 0.448537250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.888888890000000, 0.777777776666667, 0.448537250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.111111110000000, 0.222222223333333, 0.551462750000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 119 coordinates: [ 0.444444443333333, 0.222222223333333, 0.551462750000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 120 coordinates: [ 0.777777776666667, 0.222222223333333, 0.551462750000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 121 coordinates: [ 0.111111110000000, 0.555555556666667, 0.551462750000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 122 coordinates: [ 0.444444443333333, 0.555555556666667, 0.551462750000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 123 coordinates: [ 0.777777776666667, 0.555555556666667, 0.551462750000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 124 coordinates: [ 0.111111110000000, 0.888888890000000, 0.551462750000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 125 coordinates: [ 0.444444443333333, 0.888888890000000, 0.551462750000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 126 coordinates: [ 0.777777776666667, 0.888888890000000, 0.551462750000000 ] mass: 15.999400 reduced_to: 118born_effective_charge:- # 1 (Y) - [ 3.776561220000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.776561220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.986193940000000 ]- # 2 (Y) - [ 3.776561220000001, 0.000000000000001, 0.000000000000000 ] - [ 0.000000000000000, 3.776561220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.986193940000000 ]- # 3 (Y) - [ 3.776561220000001, 0.000000000000001, 0.000000000000000 ] - [ 0.000000000000000, 3.776561220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.986193940000000 ]- # 4 (Y) - [ 3.776561220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.776561220000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.986193940000000 ]- # 5 (C) - [ -0.160339730000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.160339730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.009529580000000 ]- # 6 (C) - [ -0.160339730000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.160339730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.009529580000000 ]- # 7 (N) - [ -1.178836150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.178836150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.808903810000000 ]- # 8 (N) - [ -1.178836150000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.178836150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.808903810000000 ]- # 9 (N) - [ -1.178836150000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.178836150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.808903810000000 ]- # 10 (N) - [ -1.178836150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.178836150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.808903810000000 ]- # 11 (O) - [ -2.517555210000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.517555210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.682054920000000 ]- # 12 (O) - [ -2.517555210000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.517555210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.682054920000000 ]- # 13 (O) - [ -2.517555210000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.517555209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.682054920000000 ]- # 14 (O) - [ -2.517555210000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.517555209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.682054920000000 ]dielectric_constant: - [ 3.675397400000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.675397400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.089750340000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1597095400000000, 0.0009913400000000, -0.0006449900000000 ] - [ 0.0299034600000000, 0.0033881800000000, -0.0003335900000000 ] - [ 0.0295508200000000, -0.0033674400000000, 0.0002832100000000 ] - [ -0.0000585900000000, -0.0138526900000000, -0.0029923800000000 ] - [ -0.0002023200000000, 0.0138666700000000, 0.0029757700000000 ] - [ 0.0040951100000000, 0.0000069500000000, -0.0000276400000000 ] - [ -0.0001321600000000, -0.0206772800000000, -0.0033200500000000 ] - [ 0.0040947500000000, -0.0000208100000000, -0.0000224200000000 ] - [ -0.0001284200000000, 0.0205540500000000, 0.0032649900000000 ] - [ -0.0004981000000000, -0.0001548500000000, -0.0002346300000000 ] - [ 0.0010039000000000, -0.0000001200000000, -0.0000284600000000 ] - [ -0.0004938800000000, 0.0001591200000000, 0.0001740700000000 ] - [ -0.0007678900000000, -0.0000009200000000, -0.0000311900000000 ] - [ 0.0003878700000000, 0.0003599700000000, -0.0004716200000000 ] - [ 0.0003935700000000, -0.0003599100000000, 0.0004133800000000 ] - [ 0.0001180900000000, -0.0005134200000000, 0.0002259700000000 ] - [ 0.0001164100000000, 0.0005104800000000, -0.0002838100000000 ] - [ -0.0002327100000000, 0.0000012000000000, -0.0000286000000000 ] - [ -0.0076345400000000, 0.0000004500000000, 0.0000277500000000 ] - [ 0.0036164000000000, -0.0011812300000000, -0.0032224000000000 ] - [ 0.0036192200000000, 0.0011844800000000, 0.0032621400000000 ] - [ -0.0007482800000000, -0.0037033300000000, 0.0027274300000000 ] - [ -0.0007527400000000, 0.0037074700000000, -0.0026765000000000 ] - [ 0.0014499600000000, 0.0000028900000000, 0.0000239100000000 ] - [ -0.0007543200000000, -0.0013406000000000, -0.0005162900000000 ] - [ 0.0014506900000000, -0.0000065100000000, 0.0000230700000000 ] - [ -0.0007474400000000, 0.0013374400000000, 0.0005643000000000 ] - [ -0.0008453800000000, -0.0017747600000000, 0.0187843900000000 ] - [ 0.0055441800000000, -0.0000080000000000, 0.0000362600000000 ] - [ -0.0007591300000000, 0.0017828200000000, -0.0185936900000000 ] - [ -0.0038828100000000, -0.0000357300000000, -0.0000393600000000 ] - [ 0.0013594000000000, 0.0029636300000000, 0.0025252400000000 ] - [ 0.0013830400000000, -0.0029389800000000, -0.0024529600000000 ] - [ 0.0018725500000000, -0.0021345400000000, 0.0006904800000000 ] - [ 0.0018635400000000, 0.0021098500000000, -0.0006390400000000 ] - [ -0.0037402000000000, 0.0000028200000000, 0.0000313600000000 ] - [ 0.0013361900000000, 0.0000162100000000, 0.0000059700000000 ] - [ -0.0004146200000000, 0.0002315200000000, -0.0046932800000000 ] - [ -0.0004112500000000, -0.0002288200000000, 0.0046535100000000 ] - [ 0.0000173200000000, 0.0007548400000000, 0.0226928300000000 ] - [ 0.0000788300000000, -0.0007323600000000, -0.0226838100000000 ] - [ -0.0003065700000000, -0.0000007700000000, -0.0000138100000000 ] - [ 0.0000179000000000, 0.0001886800000000, -0.0007906100000000 ] - [ -0.0000142700000000, 0.0000023000000000, 0.0000164400000000 ] - [ 0.0000200500000000, -0.0001872000000000, 0.0007908400000000 ] - [ 0.0003883000000000, -0.0000015800000000, -0.0000058700000000 ] - [ -0.0001883000000000, 0.0000992800000000, 0.0014185300000000 ] - [ -0.0001892200000000, -0.0000986700000000, -0.0014158500000000 ] - [ 0.0001799800000000, 0.0001188500000000, -0.0012584100000000 ] - [ 0.0001848100000000, -0.0001189400000000, 0.0012351900000000 ] - [ -0.0002618800000000, -0.0000004600000000, 0.0000029700000000 ] - [ 0.0000065200000000, 0.0001553300000000, 0.0001108600000000 ] - [ -0.0000173100000000, 0.0000015600000000, -0.0000092400000000 ] - [ 0.0000072400000000, -0.0001549800000000, -0.0001114900000000 ] - [ 0.0020233800000000, -0.0000056700000000, 0.0000040800000000 ] - [ -0.0009934600000000, 0.0004990800000000, -0.0009743900000000 ] - [ -0.0009969800000000, -0.0004959700000000, 0.0009710500000000 ] - [ 0.0006161700000000, 0.0008040600000000, 0.0008720600000000 ] - [ 0.0006376200000000, -0.0008085100000000, -0.0008551900000000 ] - [ -0.0010497800000000, -0.0000019000000000, -0.0000038100000000 ] - [ 0.0000601800000000, 0.0006424600000000, -0.0000798800000000 ] - [ -0.0001334700000000, 0.0000079600000000, 0.0000065400000000 ] - [ 0.0000639100000000, -0.0006413100000000, 0.0000779700000000 ] - [ 0.0000004400000000, -0.0000019600000000, -0.0000079900000000 ] - [ -0.0001204000000000, 0.0003583700000000, 0.0033845200000000 ] - [ -0.0001230700000000, -0.0003583300000000, -0.0033621100000000 ] - [ 0.0010969500000000, -0.0006298500000000, -0.0178211700000000 ] - [ 0.0010673500000000, 0.0006191300000000, 0.0178223500000000 ] - [ -0.0009491600000000, -0.0000003400000000, 0.0000085600000000 ] - [ -0.0002485700000000, 0.0004037700000000, 0.0006170500000000 ] - [ 0.0004989600000000, -0.0000007700000000, -0.0000131300000000 ] - [ -0.0002495200000000, -0.0004046600000000, -0.0006196700000000 ] - [ 0.0000029700000000, 0.0000002700000000, 0.0000058000000000 ] - [ -0.0000031100000000, 0.0000316800000000, -0.0009547200000000 ] - [ -0.0000034600000000, -0.0000317800000000, 0.0009552500000000 ] - [ 0.0000398300000000, -0.0000209800000000, 0.0008430000000000 ] - [ 0.0000387400000000, 0.0000209600000000, -0.0008242200000000 ] - [ -0.0001269000000000, -0.0000000400000000, -0.0000011300000000 ] - [ -0.0000266700000000, 0.0000579000000000, -0.0000985800000000 ] - [ 0.0000517000000000, -0.0000001600000000, 0.0000075800000000 ] - [ -0.0000265200000000, -0.0000579200000000, 0.0001013600000000 ] - [ 0.0091967400000000, 0.0000425600000000, 0.0000646300000000 ] - [ -0.0028785500000000, 0.0020742600000000, 0.0034484000000000 ] - [ -0.0028607300000000, -0.0020542500000000, -0.0034190000000000 ] - [ 0.0054117200000000, 0.0021499500000000, -0.0072902000000000 ] - [ 0.0058895200000000, -0.0019433500000000, 0.0070076500000000 ] - [ -0.0038770200000000, -0.0000056200000000, 0.0000135100000000 ] - [ -0.0003065400000000, 0.0020674400000000, 0.0011607900000000 ] - [ 0.0007057200000000, 0.0000111900000000, -0.0000135900000000 ] - [ -0.0002970400000000, -0.0020607600000000, -0.0011587000000000 ] - [ 0.0006929200000000, -0.0000013000000000, 0.0000296200000000 ] - [ -0.0003350500000000, 0.0001296800000000, 0.0005576900000000 ] - [ -0.0003380700000000, -0.0001308800000000, -0.0004969000000000 ] - [ 0.0003071200000000, 0.0001864100000000, -0.0003872500000000 ] - [ 0.0003098200000000, -0.0001849500000000, 0.0004474800000000 ] - [ -0.0006253800000000, -0.0000003800000000, 0.0000292800000000 ] - [ 0.0000340300000000, 0.0004004200000000, 0.0001393200000000 ] - [ -0.0000766100000000, 0.0000012900000000, 0.0000298900000000 ] - [ 0.0000337700000000, -0.0004008700000000, -0.0000804800000000 ] - [ 0.0011063700000000, 0.0007282900000000, 0.0013504000000000 ] - [ -0.0021315700000000, 0.0000013100000000, -0.0000244800000000 ] - [ 0.0010993700000000, -0.0007285700000000, -0.0014002900000000 ] - [ 0.0023645600000000, 0.0000001600000000, -0.0000265100000000 ] - [ -0.0011875800000000, -0.0009254200000000, 0.0010683000000000 ] - [ -0.0011901300000000, 0.0009224200000000, -0.0011209100000000 ] - [ -0.0001976500000000, 0.0011177900000000, 0.0000858500000000 ] - [ -0.0001981000000000, -0.0011150400000000, -0.0001387000000000 ] - [ 0.0004113900000000, -0.0000003200000000, -0.0000272300000000 ] - [ 0.0351532100000000, -0.0116682100000000, 0.0081318300000000 ] - [ -0.0081333700000000, 0.0000142000000000, 0.0000206100000000 ] - [ 0.0331778900000000, 0.0104507700000000, -0.0073654200000000 ] - [ 0.0150154700000000, 0.0000414300000000, 0.0000418500000000 ] - [ -0.0033642300000000, -0.0048960000000000, -0.0013243400000000 ] - [ -0.0033634100000000, 0.0048454600000000, 0.0013711500000000 ] - [ -0.0025282200000000, 0.0032536600000000, -0.0002394100000000 ] - [ -0.0025177300000000, -0.0032244600000000, 0.0002904600000000 ] - [ 0.0050724100000000, -0.0000004200000000, 0.0000261800000000 ] - [ 0.0201372200000000, -0.0000252400000000, -0.0000060700000000 ] - [ -0.0055158800000000, -0.0013939800000000, -0.0045125700000000 ] - [ -0.0054975200000000, 0.0013909500000000, 0.0044158200000000 ] - [ 0.0011583600000000, 0.0015598600000000, 0.0006449400000000 ] - [ 0.0012172500000000, -0.0015406700000000, -0.0006815500000000 ] - [ -0.0020520600000000, -0.0000014300000000, -0.0000327800000000 ] - [ 0.0003827900000000, 0.0057266100000000, -0.0038404100000000 ] - [ -0.0011157800000000, 0.0000077400000000, -0.0000303400000000 ] - [ 0.0003951700000000, -0.0057108000000000, 0.0037613900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1307753000000000 ] - [ 0.0002702400000000, 0.0036119900000000, -0.0095440100000000 ] - [ -0.0002702400000000, 0.0036119900000000, -0.0095440100000000 ] - [ -0.0032632000000000, -0.0015719700000000, -0.0095440100000000 ] - [ 0.0032632000000000, -0.0015719700000000, -0.0095440100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034245100000000 ] - [ -0.0029929600000000, -0.0020400300000000, -0.0095440100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034212300000000 ] - [ 0.0029929600000000, -0.0020400300000000, -0.0095440100000000 ] - [ 0.0002058000000000, -0.0001188200000000, 0.0041999700000000 ] - [ 0.0000000000000000, 0.0002947300000000, 0.0026682000000000 ] - [ -0.0002058000000000, -0.0001188200000000, 0.0041999700000000 ] - [ 0.0000000000000000, 0.0002376400000000, 0.0041999700000000 ] - [ 0.0004444300000000, 0.0002565900000000, 0.0030480800000000 ] - [ -0.0004444300000000, 0.0002565900000000, 0.0030480800000000 ] - [ -0.0002552400000000, -0.0001473700000000, 0.0026682000000000 ] - [ 0.0002552400000000, -0.0001473700000000, 0.0026682000000000 ] - [ 0.0000000000000000, -0.0005131800000000, 0.0030480800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0093342200000000 ] - [ -0.0032393800000000, 0.0012479200000000, 0.0033789900000000 ] - [ 0.0032393800000000, 0.0012479200000000, 0.0033789900000000 ] - [ 0.0005389600000000, -0.0034293400000000, 0.0033789900000000 ] - [ -0.0005389600000000, -0.0034293400000000, 0.0033789900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011099200000000 ] - [ -0.0027004200000000, 0.0021814200000000, 0.0033789900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011091500000000 ] - [ 0.0027004200000000, 0.0021814200000000, 0.0033789900000000 ] - [ 0.0188104000000000, -0.0108601900000000, 0.0112898700000000 ] - [ 0.0000000000000000, -0.0007698500000000, -0.0000849800000000 ] - [ -0.0188104000000000, -0.0108601900000000, 0.0112898700000000 ] - [ 0.0000000000000000, 0.0217203800000000, 0.0112898700000000 ] - [ 0.0024942100000000, 0.0014400300000000, -0.0001687400000000 ] - [ -0.0024942100000000, 0.0014400300000000, -0.0001687400000000 ] - [ 0.0006667100000000, 0.0003849200000000, -0.0000849800000000 ] - [ -0.0006667100000000, 0.0003849200000000, -0.0000849800000000 ] - [ 0.0000000000000000, -0.0028800700000000, -0.0001687400000000 ] - [ 0.0000000000000000, 0.0025195000000000, 0.0194170400000000 ] - [ -0.0004729800000000, 0.0002730700000000, -0.0022313500000000 ] - [ 0.0004729800000000, 0.0002730700000000, -0.0022313500000000 ] - [ 0.0021819500000000, -0.0012597500000000, 0.0194170400000000 ] - [ -0.0021819500000000, -0.0012597500000000, 0.0194170400000000 ] - [ 0.0000000000000000, -0.0000087700000000, -0.0019892100000000 ] - [ 0.0000075900000000, 0.0000043800000000, -0.0019892100000000 ] - [ 0.0000000000000000, -0.0005461500000000, -0.0022313500000000 ] - [ -0.0000075900000000, 0.0000043800000000, -0.0019892100000000 ] - [ 0.0000000000000000, 0.0005742600000000, 0.0062610300000000 ] - [ -0.0002331700000000, 0.0001346200000000, 0.0035390600000000 ] - [ 0.0002331700000000, 0.0001346200000000, 0.0035390600000000 ] - [ 0.0004973200000000, -0.0002871300000000, 0.0062610300000000 ] - [ -0.0004973200000000, -0.0002871300000000, 0.0062610300000000 ] - [ 0.0000000000000000, -0.0000102400000000, 0.0023899800000000 ] - [ 0.0000088700000000, 0.0000051200000000, 0.0023899800000000 ] - [ 0.0000000000000000, -0.0002692400000000, 0.0035390600000000 ] - [ -0.0000088700000000, 0.0000051200000000, 0.0023899800000000 ] - [ 0.0000000000000000, 0.0024936900000000, -0.0051323900000000 ] - [ -0.0011648700000000, 0.0006725400000000, -0.0029120000000000 ] - [ 0.0011648700000000, 0.0006725400000000, -0.0029120000000000 ] - [ 0.0021596000000000, -0.0012468400000000, -0.0051323900000000 ] - [ -0.0021596000000000, -0.0012468400000000, -0.0051323900000000 ] - [ 0.0000000000000000, -0.0001441600000000, -0.0017732200000000 ] - [ 0.0001248500000000, 0.0000720800000000, -0.0017732200000000 ] - [ 0.0000000000000000, -0.0013450800000000, -0.0029120000000000 ] - [ -0.0001248500000000, 0.0000720800000000, -0.0017732200000000 ] - [ 0.0000000000000000, -0.0007193200000000, -0.0107986700000000 ] - [ 0.0007355200000000, -0.0004246500000000, 0.0017142100000000 ] - [ -0.0007355200000000, -0.0004246500000000, 0.0017142100000000 ] - [ -0.0006229500000000, 0.0003596600000000, -0.0107986700000000 ] - [ 0.0006229500000000, 0.0003596600000000, -0.0107986700000000 ] - [ 0.0000000000000000, 0.0000732000000000, 0.0014304600000000 ] - [ -0.0000633900000000, -0.0000366000000000, 0.0014304600000000 ] - [ 0.0000000000000000, 0.0008493000000000, 0.0017142100000000 ] - [ 0.0000633900000000, -0.0000366000000000, 0.0014304600000000 ] - [ 0.0000000000000000, -0.0002307600000000, -0.0048829200000000 ] - [ 0.0001124000000000, -0.0000649000000000, -0.0027885600000000 ] - [ -0.0001124000000000, -0.0000649000000000, -0.0027885600000000 ] - [ -0.0001998400000000, 0.0001153800000000, -0.0048829200000000 ] - [ 0.0001998400000000, 0.0001153800000000, -0.0048829200000000 ] - [ 0.0000000000000000, -0.0000239200000000, -0.0019129000000000 ] - [ 0.0000207200000000, 0.0000119600000000, -0.0019129000000000 ] - [ 0.0000000000000000, 0.0001297900000000, -0.0027885600000000 ] - [ -0.0000207200000000, 0.0000119600000000, -0.0019129000000000 ] - [ 0.0000000000000000, -0.0018540700000000, 0.0025889600000000 ] - [ 0.0003226400000000, -0.0001862800000000, 0.0027006200000000 ] - [ -0.0003226400000000, -0.0001862800000000, 0.0027006200000000 ] - [ -0.0016056700000000, 0.0009270400000000, 0.0025889600000000 ] - [ 0.0016056700000000, 0.0009270400000000, 0.0025889600000000 ] - [ 0.0000000000000000, -0.0002661100000000, 0.0022901600000000 ] - [ 0.0002304600000000, 0.0001330500000000, 0.0022901600000000 ] - [ 0.0000000000000000, 0.0003725500000000, 0.0027006200000000 ] - [ -0.0002304600000000, 0.0001330500000000, 0.0022901600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035036000000000 ] - [ 0.0000394400000000, 0.0000571300000000, -0.0021934300000000 ] - [ -0.0000394400000000, 0.0000571300000000, -0.0021934300000000 ] - [ -0.0000691900000000, 0.0000055900000000, -0.0021934300000000 ] - [ 0.0000691900000000, 0.0000055900000000, -0.0021934300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016597300000000 ] - [ -0.0000297500000000, -0.0000627200000000, -0.0021934300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016014000000000 ] - [ 0.0000297500000000, -0.0000627200000000, -0.0021934300000000 ] - [ 0.0015853600000000, -0.0009153100000000, -0.0032517000000000 ] - [ 0.0000000000000000, -0.0006945000000000, -0.0013610500000000 ] - [ -0.0015853600000000, -0.0009153100000000, -0.0032517000000000 ] - [ 0.0000000000000000, 0.0018306200000000, -0.0032517000000000 ] - [ 0.0009208000000000, 0.0005316200000000, -0.0021770500000000 ] - [ -0.0009208000000000, 0.0005316200000000, -0.0021770500000000 ] - [ 0.0006014500000000, 0.0003472500000000, -0.0013610500000000 ] - [ -0.0006014500000000, 0.0003472500000000, -0.0013610500000000 ] - [ 0.0000000000000000, -0.0010632500000000, -0.0021770500000000 ] - [ 0.0089144700000000, -0.0051467700000000, 0.0202463100000000 ] - [ 0.0000000000000000, 0.0001079700000000, 0.0021214500000000 ] - [ -0.0089144700000000, -0.0051467700000000, 0.0202463100000000 ] - [ 0.0000000000000000, 0.0102935400000000, 0.0202463100000000 ] - [ -0.0003594300000000, -0.0002075200000000, 0.0033006800000000 ] - [ 0.0003594300000000, -0.0002075200000000, 0.0033006800000000 ] - [ -0.0000935100000000, -0.0000539900000000, 0.0021214500000000 ] - [ 0.0000935100000000, -0.0000539900000000, 0.0021214500000000 ] - [ 0.0000000000000000, 0.0004150300000000, 0.0033006800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0293737500000000 ] - [ -0.0035062000000000, -0.0010917100000000, 0.0013641000000000 ] - [ 0.0035062000000000, -0.0010917100000000, 0.0013641000000000 ] - [ 0.0026985500000000, -0.0024906100000000, 0.0013641000000000 ] - [ -0.0026985500000000, -0.0024906100000000, 0.0013641000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011049100000000 ] - [ -0.0008076500000000, 0.0035823200000000, 0.0013641000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010958700000000 ] - [ 0.0008076500000000, 0.0035823200000000, 0.0013641000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1280733900000000 ] - [ -0.0003456600000000, -0.0036354000000000, 0.0095063600000000 ] - [ 0.0003456600000000, -0.0036354000000000, 0.0095063600000000 ] - [ 0.0033211700000000, 0.0015183500000000, 0.0095063600000000 ] - [ -0.0033211700000000, 0.0015183500000000, 0.0095063600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033709700000000 ] - [ 0.0029755200000000, 0.0021170500000000, 0.0095063600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033743400000000 ] - [ -0.0029755200000000, 0.0021170500000000, 0.0095063600000000 ] - [ -0.0002021500000000, 0.0001167100000000, -0.0042445400000000 ] - [ 0.0000000000000000, -0.0002944700000000, -0.0027167600000000 ] - [ 0.0002021500000000, 0.0001167100000000, -0.0042445400000000 ] - [ 0.0000000000000000, -0.0002334200000000, -0.0042445400000000 ] - [ -0.0004409700000000, -0.0002545900000000, -0.0030956700000000 ] - [ 0.0004409700000000, -0.0002545900000000, -0.0030956700000000 ] - [ 0.0002550200000000, 0.0001472300000000, -0.0027167600000000 ] - [ -0.0002550200000000, 0.0001472300000000, -0.0027167600000000 ] - [ 0.0000000000000000, 0.0005091800000000, -0.0030956700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0093053400000000 ] - [ 0.0032456600000000, -0.0012483400000000, -0.0033239700000000 ] - [ -0.0032456600000000, -0.0012483400000000, -0.0033239700000000 ] - [ -0.0005417400000000, 0.0034349900000000, -0.0033239700000000 ] - [ 0.0005417400000000, 0.0034349900000000, -0.0033239700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010505400000000 ] - [ 0.0027039200000000, -0.0021866600000000, -0.0033239700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010515600000000 ] - [ -0.0027039200000000, -0.0021866600000000, -0.0033239700000000 ] - [ -0.0185680600000000, 0.0107202700000000, -0.0111172900000000 ] - [ 0.0000000000000000, 0.0007658400000000, 0.0001233300000000 ] - [ 0.0185680600000000, 0.0107202700000000, -0.0111172900000000 ] - [ 0.0000000000000000, -0.0214405400000000, -0.0111172900000000 ] - [ -0.0024839400000000, -0.0014341000000000, 0.0002075000000000 ] - [ 0.0024839400000000, -0.0014341000000000, 0.0002075000000000 ] - [ -0.0006632400000000, -0.0003829200000000, 0.0001233300000000 ] - [ 0.0006632400000000, -0.0003829200000000, 0.0001233300000000 ] - [ 0.0000000000000000, 0.0028682100000000, 0.0002075000000000 ] - [ 0.0000000000000000, -0.0026020100000000, -0.0194037100000000 ] - [ 0.0004745500000000, -0.0002739800000000, 0.0022460200000000 ] - [ -0.0004745500000000, -0.0002739800000000, 0.0022460200000000 ] - [ -0.0022534100000000, 0.0013010000000000, -0.0194037100000000 ] - [ 0.0022534100000000, 0.0013010000000000, -0.0194037100000000 ] - [ 0.0000000000000000, 0.0000097800000000, 0.0020064900000000 ] - [ -0.0000084700000000, -0.0000048900000000, 0.0020064900000000 ] - [ 0.0000000000000000, 0.0005479700000000, 0.0022460200000000 ] - [ 0.0000084700000000, -0.0000048900000000, 0.0020064900000000 ] - [ 0.0000000000000000, -0.0005708900000000, -0.0062468800000000 ] - [ 0.0002312900000000, -0.0001335400000000, -0.0035373200000000 ] - [ -0.0002312900000000, -0.0001335400000000, -0.0035373200000000 ] - [ -0.0004944100000000, 0.0002854500000000, -0.0062468800000000 ] - [ 0.0004944100000000, 0.0002854500000000, -0.0062468800000000 ] - [ 0.0000000000000000, 0.0000104800000000, -0.0023943100000000 ] - [ -0.0000090800000000, -0.0000052400000000, -0.0023943100000000 ] - [ 0.0000000000000000, 0.0002670700000000, -0.0035373200000000 ] - [ 0.0000090800000000, -0.0000052400000000, -0.0023943100000000 ] - [ 0.0000000000000000, -0.0024776700000000, 0.0051081300000000 ] - [ 0.0011585000000000, -0.0006688600000000, 0.0029063600000000 ] - [ -0.0011585000000000, -0.0006688600000000, 0.0029063600000000 ] - [ -0.0021457300000000, 0.0012388400000000, 0.0051081300000000 ] - [ 0.0021457300000000, 0.0012388400000000, 0.0051081300000000 ] - [ 0.0000000000000000, 0.0001440600000000, 0.0017763400000000 ] - [ -0.0001247600000000, -0.0000720300000000, 0.0017763400000000 ] - [ 0.0000000000000000, 0.0013377300000000, 0.0029063600000000 ] - [ 0.0001247600000000, -0.0000720300000000, 0.0017763400000000 ] - [ 0.0000000000000000, 0.0007554200000000, 0.0107449300000000 ] - [ -0.0007378300000000, 0.0004259900000000, -0.0017296700000000 ] - [ 0.0007378300000000, 0.0004259900000000, -0.0017296700000000 ] - [ 0.0006542200000000, -0.0003777100000000, 0.0107449300000000 ] - [ -0.0006542200000000, -0.0003777100000000, 0.0107449300000000 ] - [ 0.0000000000000000, -0.0000741200000000, -0.0014456200000000 ] - [ 0.0000641900000000, 0.0000370600000000, -0.0014456200000000 ] - [ 0.0000000000000000, -0.0008519700000000, -0.0017296700000000 ] - [ -0.0000641900000000, 0.0000370600000000, -0.0014456200000000 ] - [ 0.0000000000000000, 0.0002307600000000, 0.0048711500000000 ] - [ -0.0001123800000000, 0.0000648800000000, 0.0027881600000000 ] - [ 0.0001123800000000, 0.0000648800000000, 0.0027881600000000 ] - [ 0.0001998400000000, -0.0001153800000000, 0.0048711500000000 ] - [ -0.0001998400000000, -0.0001153800000000, 0.0048711500000000 ] - [ 0.0000000000000000, 0.0000237700000000, 0.0019170600000000 ] - [ -0.0000205900000000, -0.0000118900000000, 0.0019170600000000 ] - [ 0.0000000000000000, -0.0001297700000000, 0.0027881600000000 ] - [ 0.0000205900000000, -0.0000118900000000, 0.0019170600000000 ] - [ 0.0000000000000000, 0.0015414600000000, -0.0027714600000000 ] - [ -0.0003222600000000, 0.0001860500000000, -0.0027133600000000 ] - [ 0.0003222600000000, 0.0001860500000000, -0.0027133600000000 ] - [ 0.0013349400000000, -0.0007707300000000, -0.0027714600000000 ] - [ -0.0013349400000000, -0.0007707300000000, -0.0027714600000000 ] - [ 0.0000000000000000, 0.0002693300000000, -0.0023031900000000 ] - [ -0.0002332500000000, -0.0001346600000000, -0.0023031900000000 ] - [ 0.0000000000000000, -0.0003721100000000, -0.0027133600000000 ] - [ 0.0002332500000000, -0.0001346600000000, -0.0023031900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035549900000000 ] - [ -0.0000413100000000, -0.0000574000000000, 0.0022473900000000 ] - [ 0.0000413100000000, -0.0000574000000000, 0.0022473900000000 ] - [ 0.0000703700000000, -0.0000070800000000, 0.0022473900000000 ] - [ -0.0000703700000000, -0.0000070800000000, 0.0022473900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017143600000000 ] - [ 0.0000290600000000, 0.0000644800000000, 0.0022473900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016550400000000 ] - [ -0.0000290600000000, 0.0000644800000000, 0.0022473900000000 ] - [ -0.0015864500000000, 0.0009159400000000, 0.0031927900000000 ] - [ 0.0000000000000000, 0.0006955400000000, 0.0013007400000000 ] - [ 0.0015864500000000, 0.0009159400000000, 0.0031927900000000 ] - [ 0.0000000000000000, -0.0018318700000000, 0.0031927900000000 ] - [ -0.0009227400000000, -0.0005327400000000, 0.0021171700000000 ] - [ 0.0009227400000000, -0.0005327400000000, 0.0021171700000000 ] - [ -0.0006023600000000, -0.0003477700000000, 0.0013007400000000 ] - [ 0.0006023600000000, -0.0003477700000000, 0.0013007400000000 ] - [ 0.0000000000000000, 0.0010654900000000, 0.0021171700000000 ] - [ -0.0087760600000000, 0.0050668600000000, -0.0201459900000000 ] - [ 0.0000000000000000, -0.0001107100000000, -0.0020556800000000 ] - [ 0.0087760600000000, 0.0050668600000000, -0.0201459900000000 ] - [ 0.0000000000000000, -0.0101337200000000, -0.0201459900000000 ] - [ 0.0003648500000000, 0.0002106500000000, -0.0032357500000000 ] - [ -0.0003648500000000, 0.0002106500000000, -0.0032357500000000 ] - [ 0.0000958800000000, 0.0000553600000000, -0.0020556800000000 ] - [ -0.0000958800000000, 0.0000553600000000, -0.0020556800000000 ] - [ 0.0000000000000000, -0.0004212900000000, -0.0032357500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0266951900000000 ] - [ 0.0034934800000000, 0.0010927300000000, -0.0013949800000000 ] - [ -0.0034934800000000, 0.0010927300000000, -0.0013949800000000 ] - [ -0.0026930700000000, 0.0024790800000000, -0.0013949800000000 ] - [ 0.0026930700000000, 0.0024790800000000, -0.0013949800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011535900000000 ] - [ 0.0008004100000000, -0.0035718100000000, -0.0013949800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011426300000000 ] - [ -0.0008004100000000, -0.0035718100000000, -0.0013949800000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013363900000000, -0.0000011300000000, -0.0000354700000000 ] - [ -0.0004128800000000, -0.0002248300000000, 0.0004461400000000 ] - [ -0.0004127200000000, 0.0002348600000000, -0.0005014300000000 ] - [ 0.0000189200000000, 0.0001850700000000, -0.0000231500000000 ] - [ 0.0000194800000000, -0.0001914100000000, -0.0000390800000000 ] - [ -0.0000143600000000, 0.0000038400000000, -0.0000313100000000 ] - [ 0.0000492100000000, 0.0007190400000000, 0.0022132000000000 ] - [ -0.0003067500000000, -0.0000029300000000, -0.0000247800000000 ] - [ 0.0000468300000000, -0.0007675300000000, -0.0022221800000000 ] - [ 0.0001807200000000, -0.0001191800000000, 0.0004673100000000 ] - [ -0.0002620900000000, 0.0000007200000000, -0.0000296700000000 ] - [ 0.0001835100000000, 0.0001192800000000, -0.0005266300000000 ] - [ -0.0000177800000000, -0.0000002200000000, -0.0000271400000000 ] - [ 0.0000071600000000, -0.0001542400000000, -0.0000188300000000 ] - [ 0.0000067300000000, 0.0001559700000000, -0.0000369700000000 ] - [ -0.0001897400000000, 0.0000989400000000, 0.0002025000000000 ] - [ -0.0001885300000000, -0.0000990500000000, -0.0002621100000000 ] - [ 0.0003882400000000, 0.0000001700000000, -0.0000270200000000 ] - [ 0.0013363900000000, -0.0000011300000000, 0.0000354700000000 ] - [ -0.0004128800000000, -0.0002248300000000, -0.0004461400000000 ] - [ -0.0004127200000000, 0.0002348600000000, 0.0005014300000000 ] - [ 0.0000189200000000, 0.0001850700000000, 0.0000231500000000 ] - [ 0.0000194800000000, -0.0001914100000000, 0.0000390800000000 ] - [ -0.0000143600000000, 0.0000038400000000, 0.0000313100000000 ] - [ 0.0000492100000000, 0.0007190400000000, -0.0022132000000000 ] - [ -0.0003067500000000, -0.0000029300000000, 0.0000247800000000 ] - [ 0.0000468300000000, -0.0007675300000000, 0.0022221800000000 ] - [ 0.0001807200000000, -0.0001191800000000, -0.0004673100000000 ] - [ -0.0002620900000000, 0.0000007200000000, 0.0000296700000000 ] - [ 0.0001835100000000, 0.0001192800000000, 0.0005266300000000 ] - [ -0.0000177800000000, -0.0000002200000000, 0.0000271400000000 ] - [ 0.0000071600000000, -0.0001542400000000, 0.0000188300000000 ] - [ 0.0000067300000000, 0.0001559700000000, 0.0000369700000000 ] - [ -0.0001897400000000, 0.0000989400000000, -0.0002025000000000 ] - [ -0.0001885300000000, -0.0000990500000000, 0.0002621100000000 ] - [ 0.0003882400000000, 0.0000001700000000, 0.0000270200000000 ] - [ -0.1256895500000000, 0.0000139600000000, 0.0000000000000000 ] - [ 0.0005592200000000, -0.0000184600000000, 0.0000000000000000 ] - [ 0.0005536000000000, 0.0000172700000000, 0.0000000000000000 ] - [ 0.0000877500000000, -0.0002891100000000, 0.0000000000000000 ] - [ 0.0000868000000000, 0.0002885200000000, 0.0000000000000000 ] - [ 0.0000471800000000, 0.0000000500000000, 0.0000000000000000 ] - [ 0.0000861900000000, -0.0002516600000000, 0.0000000000000000 ] - [ 0.0000472400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000882500000000, 0.0002545700000000, 0.0000000000000000 ] - [ -0.0000512100000000, 0.0000000200000000, 0.0000000000000000 ] - [ 0.0000229100000000, 0.0000020000000000, 0.0000000000000000 ] - [ 0.0000231100000000, -0.0000019400000000, 0.0000000000000000 ] - [ -0.0000043100000000, -0.0000181200000000, 0.0000000000000000 ] - [ -0.0000041900000000, 0.0000177900000000, 0.0000000000000000 ] - [ 0.0000154600000000, -0.0000001300000000, 0.0000000000000000 ] - [ -0.0000076700000000, -0.0000158800000000, 0.0000000000000000 ] - [ 0.0000171300000000, 0.0000001300000000, 0.0000000000000000 ] - [ -0.0000077000000000, 0.0000162100000000, 0.0000000000000000 ] - [ -0.0001228700000000, 0.0000001800000000, 0.0000023600000000 ] - [ 0.0000555400000000, 0.0000042600000000, 0.0000038700000000 ] - [ 0.0000554200000000, -0.0000042500000000, -0.0000007100000000 ] - [ -0.0000110300000000, -0.0000479500000000, 0.0000003400000000 ] - [ -0.0000107900000000, 0.0000477400000000, 0.0000041400000000 ] - [ 0.0000284200000000, -0.0000002100000000, 0.0000016300000000 ] - [ -0.0000226600000000, -0.0000357000000000, 0.0000020000000000 ] - [ 0.0000470600000000, 0.0000002200000000, 0.0000026200000000 ] - [ -0.0000231000000000, 0.0000357300000000, 0.0000026000000000 ] - [ 0.0574967900000000, 0.0000373500000000, 0.0021008000000000 ] - [ -0.0001933000000000, 0.0000768000000000, 0.0002073600000000 ] - [ -0.0001902600000000, -0.0000756900000000, -0.0002036200000000 ] - [ -0.0000579600000000, 0.0001545100000000, -0.0001066300000000 ] - [ -0.0000521300000000, -0.0001528500000000, 0.0001086100000000 ] - [ 0.0000233500000000, -0.0000013300000000, 0.0000026200000000 ] - [ -0.0000535800000000, 0.0000016700000000, 0.0000986500000000 ] - [ 0.0000437900000000, 0.0000013500000000, 0.0000018000000000 ] - [ -0.0000591500000000, -0.0000051700000000, -0.0000979200000000 ] - [ -0.0001228700000000, 0.0000001800000000, -0.0000023600000000 ] - [ 0.0000555400000000, 0.0000042600000000, -0.0000038700000000 ] - [ 0.0000554200000000, -0.0000042500000000, 0.0000007100000000 ] - [ -0.0000110300000000, -0.0000479500000000, -0.0000003400000000 ] - [ -0.0000107900000000, 0.0000477400000000, -0.0000041400000000 ] - [ 0.0000284200000000, -0.0000002100000000, -0.0000016300000000 ] - [ -0.0000226600000000, -0.0000357000000000, -0.0000020000000000 ] - [ 0.0000470600000000, 0.0000002200000000, -0.0000026200000000 ] - [ -0.0000231000000000, 0.0000357300000000, -0.0000026000000000 ] - [ 0.0574967900000000, 0.0000373500000000, -0.0021008000000000 ] - [ -0.0001933000000000, 0.0000768000000000, -0.0002073600000000 ] - [ -0.0001902600000000, -0.0000756900000000, 0.0002036200000000 ] - [ -0.0000579600000000, 0.0001545100000000, 0.0001066300000000 ] - [ -0.0000521300000000, -0.0001528500000000, -0.0001086100000000 ] - [ 0.0000233500000000, -0.0000013300000000, -0.0000026200000000 ] - [ -0.0000535800000000, 0.0000016700000000, -0.0000986500000000 ] - [ 0.0000437900000000, 0.0000013500000000, -0.0000018000000000 ] - [ -0.0000591500000000, -0.0000051700000000, 0.0000979200000000 ] - [ -0.0003549300000000, -0.0000010500000000, 0.0000257000000000 ] - [ 0.0002746300000000, 0.0001574500000000, -0.0001051900000000 ] - [ 0.0002752400000000, -0.0001597900000000, 0.0001645600000000 ] - [ -0.0000057600000000, -0.0001343900000000, -0.0000283500000000 ] - [ -0.0000052500000000, 0.0001357000000000, 0.0000849700000000 ] - [ 0.0000001600000000, -0.0000008500000000, 0.0000278100000000 ] - [ -0.0001245900000000, -0.0001318400000000, -0.0004491300000000 ] - [ 0.0002284800000000, 0.0000000500000000, 0.0000300400000000 ] - [ -0.0001273800000000, 0.0001326200000000, 0.0005068300000000 ] - [ 0.0013709000000000, 0.0012027600000000, -0.0016441900000000 ] - [ 0.0000870700000000, -0.0000012100000000, -0.0000275600000000 ] - [ 0.0013587400000000, -0.0012028400000000, 0.0015978500000000 ] - [ 0.0001680100000000, 0.0000061300000000, -0.0000311700000000 ] - [ -0.0000504700000000, 0.0000780100000000, 0.0000002100000000 ] - [ -0.0000506000000000, -0.0000809300000000, -0.0000597100000000 ] - [ 0.0011771100000000, -0.0005793000000000, -0.0001525700000000 ] - [ 0.0011762300000000, 0.0005852800000000, 0.0000948500000000 ] - [ -0.0007185700000000, -0.0000074600000000, -0.0000346300000000 ] - [ 0.0013709000000000, 0.0012027600000000, 0.0016441900000000 ] - [ 0.0000870700000000, -0.0000012100000000, 0.0000275600000000 ] - [ 0.0013587400000000, -0.0012028400000000, -0.0015978500000000 ] - [ 0.0001680100000000, 0.0000061300000000, 0.0000311700000000 ] - [ -0.0000504700000000, 0.0000780100000000, -0.0000002100000000 ] - [ -0.0000506000000000, -0.0000809300000000, 0.0000597100000000 ] - [ 0.0011771100000000, -0.0005793000000000, 0.0001525700000000 ] - [ 0.0011762300000000, 0.0005852800000000, -0.0000948500000000 ] - [ -0.0007185700000000, -0.0000074600000000, 0.0000346300000000 ] - [ -0.0003549300000000, -0.0000010500000000, -0.0000257000000000 ] - [ 0.0002746300000000, 0.0001574500000000, 0.0001051900000000 ] - [ 0.0002752400000000, -0.0001597900000000, -0.0001645600000000 ] - [ -0.0000057600000000, -0.0001343900000000, 0.0000283500000000 ] - [ -0.0000052500000000, 0.0001357000000000, -0.0000849700000000 ] - [ 0.0000001600000000, -0.0000008500000000, -0.0000278100000000 ] - [ -0.0001245900000000, -0.0001318400000000, 0.0004491300000000 ] - [ 0.0002284800000000, 0.0000000500000000, -0.0000300400000000 ] - [ -0.0001273800000000, 0.0001326200000000, -0.0005068300000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0262977500000000, 0.0193985400000000 ] - [ 0.0046758500000000, 0.0026996000000000, -0.0022738300000000 ] - [ -0.0046758500000000, 0.0026996000000000, -0.0022738300000000 ] - [ -0.0007922100000000, -0.0004573800000000, -0.0020309000000000 ] - [ 0.0007922100000000, -0.0004573800000000, -0.0020309000000000 ] - [ 0.0000000000000000, -0.0053992100000000, -0.0022738300000000 ] - [ 0.0227745200000000, -0.0131488700000000, 0.0193985400000000 ] - [ 0.0000000000000000, 0.0009147700000000, -0.0020309000000000 ] - [ -0.0227745200000000, -0.0131488700000000, 0.0193985400000000 ] - [ -0.0012462600000000, -0.0007195300000000, 0.0062218400000000 ] - [ 0.0000000000000000, 0.0001273700000000, 0.0023676500000000 ] - [ 0.0012462600000000, -0.0007195300000000, 0.0062218400000000 ] - [ 0.0000000000000000, -0.0016362600000000, 0.0035132600000000 ] - [ 0.0001103100000000, -0.0000636900000000, 0.0023676500000000 ] - [ -0.0001103100000000, -0.0000636900000000, 0.0023676500000000 ] - [ -0.0014170400000000, 0.0008181300000000, 0.0035132600000000 ] - [ 0.0014170400000000, 0.0008181300000000, 0.0035132600000000 ] - [ 0.0000000000000000, 0.0014390500000000, 0.0062218400000000 ] - [ 0.0000000000000000, -0.0260951400000000, 0.0194194500000000 ] - [ -0.0046701500000000, -0.0026963100000000, -0.0022034400000000 ] - [ 0.0046701500000000, -0.0026963100000000, -0.0022034400000000 ] - [ 0.0007893500000000, 0.0004557300000000, -0.0019653300000000 ] - [ -0.0007893500000000, 0.0004557300000000, -0.0019653300000000 ] - [ 0.0000000000000000, 0.0053926200000000, -0.0022034400000000 ] - [ -0.0225990600000000, 0.0130475700000000, 0.0194194500000000 ] - [ 0.0000000000000000, -0.0009114600000000, -0.0019653300000000 ] - [ 0.0225990600000000, 0.0130475700000000, 0.0194194500000000 ] - [ 0.0012483700000000, 0.0007207500000000, 0.0062839600000000 ] - [ 0.0000000000000000, -0.0001283000000000, 0.0024155500000000 ] - [ -0.0012483700000000, 0.0007207500000000, 0.0062839600000000 ] - [ 0.0000000000000000, 0.0016384900000000, 0.0035620500000000 ] - [ -0.0001111100000000, 0.0000641500000000, 0.0024155500000000 ] - [ 0.0001111100000000, 0.0000641500000000, 0.0024155500000000 ] - [ 0.0014189800000000, -0.0008192500000000, 0.0035620500000000 ] - [ -0.0014189800000000, -0.0008192500000000, 0.0035620500000000 ] - [ 0.0000000000000000, -0.0014414900000000, 0.0062839600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -1.3674505299999999 ] - [ -0.0000055100000000, -0.0000018000000000, -0.0169187600000000 ] - [ 0.0000055100000000, -0.0000018000000000, -0.0169187600000000 ] - [ 0.0000043100000000, -0.0000038700000000, -0.0169187600000000 ] - [ -0.0000043100000000, -0.0000038700000000, -0.0169187600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060592500000000 ] - [ -0.0000012000000000, 0.0000056700000000, -0.0169187600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060599700000000 ] - [ 0.0000012000000000, 0.0000056700000000, -0.0169187600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075330300000000 ] - [ -0.0000001900000000, 0.0000000700000000, 0.0051343700000000 ] - [ 0.0000001900000000, 0.0000000700000000, 0.0051343700000000 ] - [ 0.0000000300000000, -0.0000002000000000, 0.0051343700000000 ] - [ -0.0000000300000000, -0.0000002000000000, 0.0051343700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039877800000000 ] - [ -0.0000001600000000, 0.0000001200000000, 0.0051343700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044141200000000 ] - [ 0.0000001600000000, 0.0000001200000000, 0.0051343700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056348300000000 ] - [ -0.0005138300000000, 0.0000036500000000, -0.0039174600000000 ] - [ 0.0005138300000000, 0.0000036500000000, -0.0039174600000000 ] - [ 0.0002537600000000, -0.0004468100000000, -0.0039174600000000 ] - [ -0.0002537600000000, -0.0004468100000000, -0.0039174600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031111800000000 ] - [ -0.0002600700000000, 0.0004431700000000, -0.0039174600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034181700000000 ] - [ 0.0002600700000000, 0.0004431700000000, -0.0039174600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.6319382200000000 ] - [ 0.0045683900000000, 0.0003919300000000, 0.0095693700000000 ] - [ -0.0045683900000000, 0.0003919300000000, 0.0095693700000000 ] - [ -0.0026236200000000, 0.0037603700000000, 0.0095693700000000 ] - [ 0.0026236200000000, 0.0037603700000000, 0.0095693700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045035500000000 ] - [ 0.0019447700000000, -0.0041523100000000, 0.0095693700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045168200000000 ] - [ -0.0019447700000000, -0.0041523100000000, 0.0095693700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056316600000000 ] - [ 0.0005127900000000, -0.0000034500000000, -0.0039146300000000 ] - [ -0.0005127900000000, -0.0000034500000000, -0.0039146300000000 ] - [ -0.0002534100000000, 0.0004458200000000, -0.0039146300000000 ] - [ 0.0002534100000000, 0.0004458200000000, -0.0039146300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031087900000000 ] - [ 0.0002593900000000, -0.0004423700000000, -0.0039146300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034151300000000 ] - [ -0.0002593900000000, -0.0004423700000000, -0.0039146300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.6820867100000000 ] - [ -0.0045664000000000, -0.0003901100000000, 0.0095803200000000 ] - [ 0.0045664000000000, -0.0003901100000000, 0.0095803200000000 ] - [ 0.0026210500000000, -0.0037595600000000, 0.0095803200000000 ] - [ -0.0026210500000000, -0.0037595600000000, 0.0095803200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045089200000000 ] - [ -0.0019453500000000, 0.0041496800000000, 0.0095803200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045222900000000 ] - [ 0.0019453500000000, 0.0041496800000000, 0.0095803200000000 ] - [ 0.0000000000000000, 0.0009003900000000, -0.0057334600000000 ] - [ 0.0016764800000000, 0.0009679200000000, -0.0017014000000000 ] - [ -0.0016764800000000, 0.0009679200000000, -0.0017014000000000 ] - [ -0.0004730300000000, -0.0002731100000000, -0.0012498900000000 ] - [ 0.0004730300000000, -0.0002731100000000, -0.0012498900000000 ] - [ 0.0000000000000000, -0.0019358300000000, -0.0017014000000000 ] - [ 0.0007797600000000, -0.0004501900000000, -0.0057334600000000 ] - [ 0.0000000000000000, 0.0005462100000000, -0.0012498900000000 ] - [ -0.0007797600000000, -0.0004501900000000, -0.0057334600000000 ] - [ 0.0074099000000000, 0.0042781100000000, -0.0083872100000000 ] - [ 0.0000000000000000, -0.0000876000000000, 0.0000591600000000 ] - [ -0.0074099000000000, 0.0042781100000000, -0.0083872100000000 ] - [ 0.0000000000000000, 0.0061069300000000, -0.0005652700000000 ] - [ -0.0000758600000000, 0.0000438000000000, 0.0000591600000000 ] - [ 0.0000758600000000, 0.0000438000000000, 0.0000591600000000 ] - [ 0.0052887600000000, -0.0030534600000000, -0.0005652700000000 ] - [ -0.0052887600000000, -0.0030534600000000, -0.0005652700000000 ] - [ 0.0000000000000000, -0.0085562200000000, -0.0083872100000000 ] - [ -0.0074549500000000, -0.0043041200000000, -0.0083369600000000 ] - [ 0.0000000000000000, 0.0000901000000000, 0.0001217600000000 ] - [ 0.0074549500000000, -0.0043041200000000, -0.0083369600000000 ] - [ 0.0000000000000000, -0.0061218300000000, -0.0005078800000000 ] - [ 0.0000780300000000, -0.0000450500000000, 0.0001217600000000 ] - [ -0.0000780300000000, -0.0000450500000000, 0.0001217600000000 ] - [ -0.0053016600000000, 0.0030609200000000, -0.0005078800000000 ] - [ 0.0053016600000000, 0.0030609200000000, -0.0005078800000000 ] - [ 0.0000000000000000, 0.0086082400000000, -0.0083369600000000 ] - [ 0.0000000000000000, -0.0009080700000000, -0.0057866900000000 ] - [ -0.0016817000000000, -0.0009709300000000, -0.0017580200000000 ] - [ 0.0016817000000000, -0.0009709300000000, -0.0017580200000000 ] - [ 0.0004731300000000, 0.0002731600000000, -0.0013033200000000 ] - [ -0.0004731300000000, 0.0002731600000000, -0.0013033200000000 ] - [ 0.0000000000000000, 0.0019418600000000, -0.0017580200000000 ] - [ -0.0007864100000000, 0.0004540400000000, -0.0057866900000000 ] - [ 0.0000000000000000, -0.0005463200000000, -0.0013033200000000 ] - [ 0.0007864100000000, 0.0004540400000000, -0.0057866900000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020238000000000, -0.0000076800000000, -0.0000141500000000 ] - [ -0.0009992100000000, -0.0005015300000000, 0.0011467700000000 ] - [ -0.0009910500000000, 0.0004932000000000, -0.0011763100000000 ] - [ 0.0000625700000000, 0.0006419300000000, 0.0001048200000000 ] - [ 0.0000618600000000, -0.0006421900000000, -0.0001448200000000 ] - [ -0.0001334000000000, 0.0000004400000000, -0.0000210700000000 ] - [ 0.0006263900000000, 0.0008120900000000, 0.0021392100000000 ] - [ -0.0010498600000000, 0.0000011900000000, -0.0000190000000000 ] - [ 0.0006279800000000, -0.0008001300000000, -0.0021658700000000 ] - [ 0.0011493800000000, 0.0006619000000000, -0.0006297600000000 ] - [ -0.0009494800000000, -0.0000054400000000, -0.0000356100000000 ] - [ 0.0010144500000000, -0.0005869700000000, 0.0006468700000000 ] - [ 0.0004985600000000, 0.0000134800000000, -0.0000332300000000 ] - [ -0.0002522600000000, -0.0004044100000000, -0.0000952900000000 ] - [ -0.0002464300000000, 0.0004043000000000, 0.0000322900000000 ] - [ -0.0001085200000000, 0.0003548600000000, -0.0007708400000000 ] - [ -0.0001356700000000, -0.0003619200000000, 0.0007021600000000 ] - [ 0.0000004300000000, -0.0000715900000000, 0.0000126800000000 ] - [ 0.0000031900000000, 0.0000034000000000, 0.0000417400000000 ] - [ 0.0000004800000000, -0.0000301400000000, 0.0001461300000000 ] - [ -0.0000068500000000, 0.0000332700000000, -0.0000783600000000 ] - [ -0.0000266100000000, 0.0000572600000000, 0.0000103100000000 ] - [ -0.0000262000000000, -0.0000583500000000, 0.0000514700000000 ] - [ 0.0000519000000000, -0.0000044500000000, 0.0000338400000000 ] - [ 0.0000425200000000, -0.0000225500000000, 0.0002416800000000 ] - [ -0.0001267400000000, 0.0000007000000000, 0.0000303900000000 ] - [ 0.0000361700000000, 0.0000192600000000, -0.0001579700000000 ] - [ 0.0058076200000000, -0.0019339900000000, 0.0013619200000000 ] - [ -0.0038774400000000, 0.0000007700000000, 0.0000260800000000 ] - [ 0.0054925800000000, 0.0021592200000000, -0.0015765500000000 ] - [ 0.0007056400000000, -0.0000070600000000, 0.0000231500000000 ] - [ -0.0003043900000000, -0.0020723100000000, -0.0002101100000000 ] - [ -0.0002999800000000, 0.0020558100000000, 0.0002539200000000 ] - [ -0.0028759200000000, 0.0020747200000000, 0.0003467400000000 ] - [ -0.0028639700000000, -0.0020542800000000, -0.0002981300000000 ] - [ 0.0091960700000000, 0.0000295900000000, 0.0000326300000000 ] - [ -0.0001229600000000, -0.0000002400000000, 0.0000181900000000 ] - [ 0.0000554900000000, -0.0000096700000000, 0.0005260900000000 ] - [ 0.0000555500000000, 0.0000094400000000, -0.0005006300000000 ] - [ -0.0000228400000000, -0.0000409200000000, -0.0002470300000000 ] - [ -0.0000229600000000, 0.0000411200000000, 0.0002726100000000 ] - [ 0.0000470700000000, 0.0000001600000000, 0.0000110300000000 ] - [ -0.0000110600000000, -0.0000426400000000, 0.0002651000000000 ] - [ 0.0000284400000000, -0.0000000900000000, 0.0000094500000000 ] - [ -0.0000108300000000, 0.0000426400000000, -0.0002424100000000 ] - [ 0.0575004100000000, 0.0000563600000000, -0.0024457600000000 ] - [ -0.0001922500000000, -0.0000749900000000, -0.0046162300000000 ] - [ -0.0001912900000000, 0.0000744900000000, 0.0045203600000000 ] - [ -0.0000553500000000, 0.0000022000000000, 0.0025881500000000 ] - [ -0.0000549100000000, -0.0000030100000000, -0.0026570600000000 ] - [ 0.0000233500000000, 0.0000000600000000, -0.0000147800000000 ] - [ -0.0000563700000000, 0.0001544900000000, -0.0019720900000000 ] - [ 0.0000438800000000, 0.0000001800000000, -0.0000135000000000 ] - [ -0.0000565900000000, -0.0001543100000000, 0.0019182500000000 ] - [ -0.0600762100000000, -0.0002607100000000, 0.0029187200000000 ] - [ 0.0034994400000000, -0.0002097100000000, 0.0019645800000000 ] - [ 0.0034542900000000, 0.0002047500000000, -0.0019173100000000 ] - [ 0.0002070000000000, -0.0020830900000000, -0.0012931600000000 ] - [ 0.0002099300000000, 0.0021055200000000, 0.0013326600000000 ] - [ 0.0004628100000000, 0.0000022600000000, 0.0000096500000000 ] - [ 0.0002087900000000, -0.0016854300000000, 0.0006431400000000 ] - [ 0.0004628200000000, -0.0000008700000000, 0.0000085900000000 ] - [ 0.0002081300000000, 0.0016743700000000, -0.0006126700000000 ] - [ 0.0000735900000000, 0.0000000700000000, -0.0000146000000000 ] - [ -0.0000283400000000, 0.0000039200000000, -0.0003688000000000 ] - [ -0.0000250900000000, -0.0000039500000000, 0.0003474300000000 ] - [ 0.0000069100000000, 0.0000133500000000, 0.0001740200000000 ] - [ 0.0000053700000000, -0.0000158400000000, -0.0001955200000000 ] - [ -0.0000154000000000, 0.0000000700000000, -0.0000095800000000 ] - [ -0.0000013900000000, 0.0000198700000000, -0.0001832800000000 ] - [ -0.0000006300000000, -0.0000000300000000, -0.0000084900000000 ] - [ -0.0000000100000000, -0.0000172500000000, 0.0001638500000000 ] - [ -0.0278199700000000, -0.0000276300000000, -0.0001592600000000 ] - [ -0.0001520600000000, 0.0000764900000000, 0.0025627700000000 ] - [ -0.0001338200000000, -0.0000746900000000, -0.0025033900000000 ] - [ -0.0000703900000000, 0.0001076000000000, -0.0014703700000000 ] - [ -0.0000779500000000, -0.0001230300000000, 0.0015159500000000 ] - [ 0.0000599100000000, 0.0000007500000000, 0.0000127700000000 ] - [ -0.0000795800000000, -0.0000290200000000, 0.0010572600000000 ] - [ 0.0000599100000000, -0.0000005600000000, 0.0000120700000000 ] - [ -0.0000687300000000, 0.0000427700000000, -0.0010216400000000 ] - [ -0.0006638800000000, -0.0000006600000000, -0.0000123100000000 ] - [ 0.0003012900000000, -0.0000422700000000, -0.0003865400000000 ] - [ 0.0002990600000000, 0.0000412100000000, 0.0003697400000000 ] - [ -0.0001234600000000, -0.0002011500000000, 0.0001801100000000 ] - [ -0.0001228400000000, 0.0002040900000000, -0.0001970700000000 ] - [ 0.0002659900000000, 0.0000009000000000, -0.0000070800000000 ] - [ -0.0000507800000000, -0.0002454800000000, -0.0001969100000000 ] - [ 0.0001294700000000, -0.0000002900000000, -0.0000058900000000 ] - [ -0.0000508700000000, 0.0002433900000000, 0.0001822700000000 ] - [ -0.0000662600000000, -0.0000257900000000, 0.0000076600000000 ] - [ -0.0002938600000000, -0.0001319400000000, 0.0002051500000000 ] - [ -0.0002639300000000, 0.0001174400000000, -0.0001492900000000 ] - [ 0.0000242300000000, -0.0002190600000000, 0.0000248300000000 ] - [ 0.0000243700000000, 0.0002189300000000, 0.0000330300000000 ] - [ -0.0000630100000000, 0.0000158500000000, 0.0000267300000000 ] - [ -0.0006733300000000, 0.0003494100000000, -0.0004268200000000 ] - [ 0.0004036300000000, -0.0000016700000000, 0.0000304200000000 ] - [ -0.0006272500000000, -0.0003250000000000, 0.0004410200000000 ] - [ -0.0000111200000000, -0.0000032900000000, -0.0002558500000000 ] - [ 0.0000362100000000, 0.0000018200000000, -0.0000300800000000 ] - [ -0.0000060400000000, 0.0000003100000000, 0.0001732300000000 ] - [ 0.0000156200000000, -0.0000051300000000, -0.0000320200000000 ] - [ -0.0000027500000000, 0.0000230600000000, -0.0000339800000000 ] - [ -0.0000056000000000, -0.0000235500000000, -0.0000275100000000 ] - [ -0.0000395100000000, 0.0000315000000000, -0.0000276200000000 ] - [ -0.0000287800000000, -0.0000259300000000, -0.0000362900000000 ] - [ -0.0000054700000000, 0.0000027500000000, -0.0000409500000000 ] - [ -0.0007319100000000, 0.0004808400000000, -0.0034083300000000 ] - [ 0.0010472700000000, -0.0000019000000000, 0.0000230200000000 ] - [ -0.0007303100000000, -0.0004854700000000, 0.0034123100000000 ] - [ 0.0000908100000000, 0.0000026500000000, 0.0000256400000000 ] - [ -0.0000630300000000, 0.0006444400000000, -0.0002080700000000 ] - [ -0.0000637500000000, -0.0006381000000000, 0.0002590000000000 ] - [ 0.0010465900000000, -0.0005525000000000, -0.0006739000000000 ] - [ 0.0010419400000000, 0.0005484800000000, 0.0007224700000000 ] - [ -0.0015680000000000, -0.0000041200000000, 0.0000256400000000 ] - [ -0.0056136300000000, 0.0000127200000000, -0.0000223900000000 ] - [ 0.0049533900000000, 0.0027130000000000, -0.0009663500000000 ] - [ 0.0049094500000000, -0.0026837500000000, 0.0009018700000000 ] - [ -0.0000790200000000, -0.0008702200000000, -0.0000099200000000 ] - [ -0.0000779200000000, 0.0008692500000000, -0.0000458600000000 ] - [ 0.0002577400000000, 0.0000046500000000, -0.0000271000000000 ] - [ 0.0031619600000000, -0.0050911800000000, -0.0075730400000000 ] - [ 0.0014279700000000, -0.0000028200000000, -0.0000300100000000 ] - [ 0.0031355600000000, 0.0050269100000000, 0.0074441600000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0010019900000000, -0.0051680300000000 ] - [ 0.0009769900000000, 0.0005640700000000, -0.0029462800000000 ] - [ -0.0009769900000000, 0.0005640700000000, -0.0029462800000000 ] - [ -0.0000786600000000, -0.0000454100000000, -0.0018105100000000 ] - [ 0.0000786600000000, -0.0000454100000000, -0.0018105100000000 ] - [ 0.0000000000000000, -0.0011281300000000, -0.0029462800000000 ] - [ 0.0008677500000000, -0.0005009900000000, -0.0051680300000000 ] - [ 0.0000000000000000, 0.0000908300000000, -0.0018105100000000 ] - [ -0.0008677500000000, -0.0005009900000000, -0.0051680300000000 ] - [ -0.0179125500000000, -0.0103418100000000, -0.0108449500000000 ] - [ 0.0000000000000000, 0.0007201100000000, 0.0014233900000000 ] - [ 0.0179125500000000, -0.0103418100000000, -0.0108449500000000 ] - [ 0.0000000000000000, -0.0039148300000000, 0.0017085000000000 ] - [ 0.0006236300000000, -0.0003600600000000, 0.0014233900000000 ] - [ -0.0006236300000000, -0.0003600600000000, 0.0014233900000000 ] - [ -0.0033903400000000, 0.0019574100000000, 0.0017085000000000 ] - [ 0.0033903400000000, 0.0019574100000000, 0.0017085000000000 ] - [ 0.0000000000000000, 0.0206836300000000, -0.0108449500000000 ] - [ 0.0000000000000000, -0.0009690800000000, -0.0048708100000000 ] - [ -0.0009612600000000, -0.0005549900000000, -0.0027720000000000 ] - [ 0.0009612600000000, -0.0005549900000000, -0.0027720000000000 ] - [ 0.0001000800000000, 0.0000577800000000, -0.0018936300000000 ] - [ -0.0001000800000000, 0.0000577800000000, -0.0018936300000000 ] - [ 0.0000000000000000, 0.0011099700000000, -0.0027720000000000 ] - [ -0.0008392400000000, 0.0004845400000000, -0.0048708100000000 ] - [ 0.0000000000000000, -0.0001155700000000, -0.0018936300000000 ] - [ 0.0008392400000000, 0.0004845400000000, -0.0048708100000000 ] - [ 0.0073533100000000, 0.0042454400000000, 0.0025613800000000 ] - [ 0.0000000000000000, -0.0013364700000000, 0.0023235200000000 ] - [ -0.0073533100000000, 0.0042454400000000, 0.0025613800000000 ] - [ 0.0000000000000000, 0.0039817700000000, 0.0027333000000000 ] - [ -0.0011574200000000, 0.0006682400000000, 0.0023235200000000 ] - [ 0.0011574200000000, 0.0006682400000000, 0.0023235200000000 ] - [ 0.0034483100000000, -0.0019908800000000, 0.0027333000000000 ] - [ -0.0034483100000000, -0.0019908800000000, 0.0027333000000000 ] - [ 0.0000000000000000, -0.0084908700000000, 0.0025613800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056564100000000 ] - [ -0.0000019800000000, 0.0000014400000000, -0.0039320100000000 ] - [ 0.0000019800000000, 0.0000014400000000, -0.0039320100000000 ] - [ -0.0000002600000000, -0.0000024400000000, -0.0039320100000000 ] - [ 0.0000002600000000, -0.0000024400000000, -0.0039320100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034305600000000 ] - [ -0.0000022400000000, 0.0000010000000000, -0.0039320100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031211300000000 ] - [ 0.0000022400000000, 0.0000010000000000, -0.0039320100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.6818715000000000 ] - [ -0.0002033900000000, -0.0000056300000000, 0.0096342700000000 ] - [ 0.0002033900000000, -0.0000056300000000, 0.0096342700000000 ] - [ 0.0001065700000000, -0.0001733300000000, 0.0096342700000000 ] - [ -0.0001065700000000, -0.0001733300000000, 0.0096342700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045236200000000 ] - [ -0.0000968200000000, 0.0001789600000000, 0.0096342700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045397500000000 ] - [ 0.0000968200000000, 0.0001789600000000, 0.0096342700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.8043637400000000 ] - [ -0.0019620000000000, 0.0003954300000000, -0.0064050500000000 ] - [ 0.0019620000000000, 0.0003954300000000, -0.0064050500000000 ] - [ 0.0006385500000000, -0.0018968600000000, -0.0064050500000000 ] - [ -0.0006385500000000, -0.0018968600000000, -0.0064050500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035605300000000 ] - [ -0.0013234500000000, 0.0015014300000000, -0.0064050500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035618400000000 ] - [ 0.0013234500000000, 0.0015014300000000, -0.0064050500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042179100000000 ] - [ 0.0003598700000000, 0.0000065000000000, 0.0030022900000000 ] - [ -0.0003598700000000, 0.0000065000000000, 0.0030022900000000 ] - [ -0.0001855700000000, 0.0003084100000000, 0.0030022900000000 ] - [ 0.0001855700000000, 0.0003084100000000, 0.0030022900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026544200000000 ] - [ 0.0001743000000000, -0.0003149100000000, 0.0030022900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024418000000000 ] - [ -0.0001743000000000, -0.0003149100000000, 0.0030022900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1015756000000000 ] - [ 0.0025444800000000, -0.0002636700000000, -0.0060465200000000 ] - [ -0.0025444800000000, -0.0002636700000000, -0.0060465200000000 ] - [ -0.0010439000000000, 0.0023354200000000, -0.0060465200000000 ] - [ 0.0010439000000000, 0.0023354200000000, -0.0060465200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034531100000000 ] - [ 0.0015005800000000, -0.0020717500000000, -0.0060465200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034555600000000 ] - [ -0.0015005800000000, -0.0020717500000000, -0.0060465200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042440300000000 ] - [ -0.0003795200000000, 0.0000004600000000, 0.0030038800000000 ] - [ 0.0003795200000000, 0.0000004600000000, 0.0030038800000000 ] - [ 0.0001893700000000, -0.0003289100000000, 0.0030038800000000 ] - [ -0.0001893700000000, -0.0003289100000000, 0.0030038800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026604200000000 ] - [ -0.0001901600000000, 0.0003284500000000, 0.0030038800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024548900000000 ] - [ 0.0001901600000000, 0.0003284500000000, 0.0030038800000000 ] - [ 0.0000000000000000, 0.0072143500000000, 0.0059445300000000 ] - [ 0.0040347000000000, 0.0023294300000000, 0.0005769700000000 ] - [ -0.0040347000000000, 0.0023294300000000, 0.0005769700000000 ] - [ -0.0000658000000000, -0.0000379900000000, 0.0000328700000000 ] - [ 0.0000658000000000, -0.0000379900000000, 0.0000328700000000 ] - [ 0.0000000000000000, -0.0046588600000000, 0.0005769700000000 ] - [ 0.0062478100000000, -0.0036071800000000, 0.0059445300000000 ] - [ 0.0000000000000000, 0.0000759800000000, 0.0000328700000000 ] - [ -0.0062478100000000, -0.0036071800000000, 0.0059445300000000 ] - [ 0.0006547000000000, 0.0003779900000000, 0.0039535900000000 ] - [ 0.0000000000000000, -0.0004130800000000, 0.0010224200000000 ] - [ -0.0006547000000000, 0.0003779900000000, 0.0039535900000000 ] - [ 0.0000000000000000, 0.0014640300000000, 0.0013903800000000 ] - [ -0.0003577300000000, 0.0002065400000000, 0.0010224200000000 ] - [ 0.0003577300000000, 0.0002065400000000, 0.0010224200000000 ] - [ 0.0012678800000000, -0.0007320100000000, 0.0013903800000000 ] - [ -0.0012678800000000, -0.0007320100000000, 0.0013903800000000 ] - [ 0.0000000000000000, -0.0007559800000000, 0.0039535900000000 ] - [ -0.0007025700000000, -0.0004056300000000, 0.0039760500000000 ] - [ 0.0000000000000000, 0.0005420700000000, 0.0009920000000000 ] - [ 0.0007025700000000, -0.0004056300000000, 0.0039760500000000 ] - [ 0.0000000000000000, -0.0016906900000000, 0.0013815700000000 ] - [ 0.0004694500000000, -0.0002710300000000, 0.0009920000000000 ] - [ -0.0004694500000000, -0.0002710300000000, 0.0009920000000000 ] - [ -0.0014641800000000, 0.0008453400000000, 0.0013815700000000 ] - [ 0.0014641800000000, 0.0008453400000000, 0.0013815700000000 ] - [ 0.0000000000000000, 0.0008112600000000, 0.0039760500000000 ] - [ 0.0000000000000000, -0.0113487500000000, 0.0080114600000000 ] - [ -0.0057200900000000, -0.0033025000000000, 0.0005739800000000 ] - [ 0.0057200900000000, -0.0033025000000000, 0.0005739800000000 ] - [ 0.0000729000000000, 0.0000420900000000, -0.0003404700000000 ] - [ -0.0000729000000000, 0.0000420900000000, -0.0003404700000000 ] - [ 0.0000000000000000, 0.0066049900000000, 0.0005739800000000 ] - [ -0.0098283100000000, 0.0056743800000000, 0.0080114600000000 ] - [ 0.0000000000000000, -0.0000841800000000, -0.0003404700000000 ] - [ 0.0098283100000000, 0.0056743800000000, 0.0080114600000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0009929600000000, 0.0050748600000000 ] - [ -0.0009690500000000, -0.0005594800000000, 0.0028743400000000 ] - [ 0.0009690500000000, -0.0005594800000000, 0.0028743400000000 ] - [ 0.0000781600000000, 0.0000451300000000, 0.0017408100000000 ] - [ -0.0000781600000000, 0.0000451300000000, 0.0017408100000000 ] - [ 0.0000000000000000, 0.0011189600000000, 0.0028743400000000 ] - [ -0.0008599300000000, 0.0004964800000000, 0.0050748600000000 ] - [ 0.0000000000000000, -0.0000902500000000, 0.0017408100000000 ] - [ 0.0008599300000000, 0.0004964800000000, 0.0050748600000000 ] - [ 0.0177310700000000, 0.0102370400000000, 0.0106993000000000 ] - [ 0.0000000000000000, -0.0007088000000000, -0.0014511500000000 ] - [ -0.0177310700000000, 0.0102370400000000, 0.0106993000000000 ] - [ 0.0000000000000000, 0.0038759800000000, -0.0017344100000000 ] - [ -0.0006138400000000, 0.0003544000000000, -0.0014511500000000 ] - [ 0.0006138400000000, 0.0003544000000000, -0.0014511500000000 ] - [ 0.0033567000000000, -0.0019379900000000, -0.0017344100000000 ] - [ -0.0033567000000000, -0.0019379900000000, -0.0017344100000000 ] - [ 0.0000000000000000, -0.0204740800000000, 0.0106993000000000 ] - [ 0.0000000000000000, 0.0009565800000000, 0.0048798700000000 ] - [ 0.0009495300000000, 0.0005482100000000, 0.0028024600000000 ] - [ -0.0009495300000000, 0.0005482100000000, 0.0028024600000000 ] - [ -0.0000997200000000, -0.0000575700000000, 0.0019332400000000 ] - [ 0.0000997200000000, -0.0000575700000000, 0.0019332400000000 ] - [ 0.0000000000000000, -0.0010964300000000, 0.0028024600000000 ] - [ 0.0008284200000000, -0.0004782900000000, 0.0048798700000000 ] - [ 0.0000000000000000, 0.0001151400000000, 0.0019332400000000 ] - [ -0.0008284200000000, -0.0004782900000000, 0.0048798700000000 ] - [ -0.0069467700000000, -0.0040107200000000, -0.0027999400000000 ] - [ 0.0000000000000000, 0.0013417300000000, -0.0022717800000000 ] - [ 0.0069467700000000, -0.0040107200000000, -0.0027999400000000 ] - [ 0.0000000000000000, -0.0039479500000000, -0.0026811800000000 ] - [ 0.0011619700000000, -0.0006708600000000, -0.0022717800000000 ] - [ -0.0011619700000000, -0.0006708600000000, -0.0022717800000000 ] - [ -0.0034190200000000, 0.0019739700000000, -0.0026811800000000 ] - [ 0.0034190200000000, 0.0019739700000000, -0.0026811800000000 ] - [ 0.0000000000000000, 0.0080214400000000, -0.0027999400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056086600000000 ] - [ 0.0000023200000000, -0.0000015300000000, 0.0038995000000000 ] - [ -0.0000023200000000, -0.0000015300000000, 0.0038995000000000 ] - [ 0.0000001600000000, 0.0000027800000000, 0.0038995000000000 ] - [ -0.0000001600000000, 0.0000027800000000, 0.0038995000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034030900000000 ] - [ 0.0000024800000000, -0.0000012500000000, 0.0038995000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030975300000000 ] - [ -0.0000024800000000, -0.0000012500000000, 0.0038995000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.6321574900000000 ] - [ 0.0002083700000000, 0.0000059400000000, -0.0095158600000000 ] - [ -0.0002083700000000, 0.0000059400000000, -0.0095158600000000 ] - [ -0.0001093300000000, 0.0001774800000000, -0.0095158600000000 ] - [ 0.0001093300000000, 0.0001774800000000, -0.0095158600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044886200000000 ] - [ 0.0000990400000000, -0.0001834200000000, -0.0095158600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044989500000000 ] - [ -0.0000990400000000, -0.0001834200000000, -0.0095158600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.7538130100000000 ] - [ 0.0019196100000000, -0.0003952500000000, 0.0063410000000000 ] - [ -0.0019196100000000, -0.0003952500000000, 0.0063410000000000 ] - [ -0.0006175000000000, 0.0018600600000000, 0.0063410000000000 ] - [ 0.0006175000000000, 0.0018600600000000, 0.0063410000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035333400000000 ] - [ 0.0013021100000000, -0.0014648000000000, 0.0063410000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035318300000000 ] - [ -0.0013021100000000, -0.0014648000000000, 0.0063410000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041847000000000 ] - [ -0.0003563700000000, -0.0000065200000000, -0.0029796200000000 ] - [ 0.0003563700000000, -0.0000065200000000, -0.0029796200000000 ] - [ 0.0001838300000000, -0.0003053600000000, -0.0029796200000000 ] - [ -0.0001838300000000, -0.0003053600000000, -0.0029796200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026352200000000 ] - [ -0.0001725400000000, 0.0003118900000000, -0.0029796200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024245300000000 ] - [ 0.0001725400000000, 0.0003118900000000, -0.0029796200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0998582400000000 ] - [ -0.0025204800000000, 0.0002602500000000, 0.0059810900000000 ] - [ 0.0025204800000000, 0.0002602500000000, 0.0059810900000000 ] - [ 0.0010348600000000, -0.0023129300000000, 0.0059810900000000 ] - [ -0.0010348600000000, -0.0023129300000000, 0.0059810900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034283400000000 ] - [ -0.0014856300000000, 0.0020526800000000, 0.0059810900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034265600000000 ] - [ 0.0014856300000000, 0.0020526800000000, 0.0059810900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042055600000000 ] - [ 0.0003766400000000, -0.0000005900000000, -0.0029769000000000 ] - [ -0.0003766400000000, -0.0000005900000000, -0.0029769000000000 ] - [ -0.0001878100000000, 0.0003264800000000, -0.0029769000000000 ] - [ 0.0001878100000000, 0.0003264800000000, -0.0029769000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026370900000000 ] - [ 0.0001888300000000, -0.0003258900000000, -0.0029769000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024342000000000 ] - [ -0.0001888300000000, -0.0003258900000000, -0.0029769000000000 ] - [ 0.0000000000000000, -0.0071368300000000, -0.0058269300000000 ] - [ -0.0039889200000000, -0.0023030100000000, -0.0005205400000000 ] - [ 0.0039889200000000, -0.0023030100000000, -0.0005205400000000 ] - [ 0.0000646800000000, 0.0000373400000000, 0.0000177000000000 ] - [ -0.0000646800000000, 0.0000373400000000, 0.0000177000000000 ] - [ 0.0000000000000000, 0.0046060100000000, -0.0005205400000000 ] - [ -0.0061806700000000, 0.0035684100000000, -0.0058269300000000 ] - [ 0.0000000000000000, -0.0000746900000000, 0.0000177000000000 ] - [ 0.0061806700000000, 0.0035684100000000, -0.0058269300000000 ] - [ -0.0006482000000000, -0.0003742400000000, -0.0039666400000000 ] - [ 0.0000000000000000, 0.0004087600000000, -0.0010724200000000 ] - [ 0.0006482000000000, -0.0003742400000000, -0.0039666400000000 ] - [ 0.0000000000000000, -0.0014485300000000, -0.0014366500000000 ] - [ 0.0003540000000000, -0.0002043800000000, -0.0010724200000000 ] - [ -0.0003540000000000, -0.0002043800000000, -0.0010724200000000 ] - [ -0.0012544600000000, 0.0007242600000000, -0.0014366500000000 ] - [ 0.0012544600000000, 0.0007242600000000, -0.0014366500000000 ] - [ 0.0000000000000000, 0.0007484800000000, -0.0039666400000000 ] - [ 0.0006984400000000, 0.0004032500000000, -0.0038803700000000 ] - [ 0.0000000000000000, -0.0005410600000000, -0.0009264100000000 ] - [ -0.0006984400000000, 0.0004032500000000, -0.0038803700000000 ] - [ 0.0000000000000000, 0.0016812200000000, -0.0013131100000000 ] - [ -0.0004685700000000, 0.0002705300000000, -0.0009264100000000 ] - [ 0.0004685700000000, 0.0002705300000000, -0.0009264100000000 ] - [ 0.0014559800000000, -0.0008406100000000, -0.0013131100000000 ] - [ -0.0014559800000000, -0.0008406100000000, -0.0013131100000000 ] - [ 0.0000000000000000, -0.0008064900000000, -0.0038803700000000 ] - [ 0.0000000000000000, 0.0113792500000000, -0.0080721300000000 ] - [ 0.0057246100000000, 0.0033051000000000, -0.0006293000000000 ] - [ -0.0057246100000000, 0.0033051000000000, -0.0006293000000000 ] - [ -0.0000723400000000, -0.0000417700000000, 0.0002893500000000 ] - [ 0.0000723400000000, -0.0000417700000000, 0.0002893500000000 ] - [ 0.0000000000000000, -0.0066102100000000, -0.0006293000000000 ] - [ 0.0098547200000000, -0.0056896300000000, -0.0080721300000000 ] - [ 0.0000000000000000, 0.0000835300000000, 0.0002893500000000 ] - [ -0.0098547200000000, -0.0056896300000000, -0.0080721300000000 ]- atom: 91 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006924900000000, -0.0000021400000000, -0.0000238700000000 ] - [ -0.0003331800000000, -0.0001886200000000, -0.0000669400000000 ] - [ -0.0003393700000000, 0.0001837200000000, 0.0000141000000000 ] - [ 0.0000327300000000, 0.0003471200000000, -0.0000555200000000 ] - [ 0.0000351500000000, -0.0003426300000000, 0.0000039800000000 ] - [ -0.0000767500000000, -0.0000004600000000, -0.0000287900000000 ] - [ 0.0003104800000000, 0.0002403500000000, -0.0000967000000000 ] - [ -0.0006264700000000, 0.0000019000000000, -0.0000275700000000 ] - [ 0.0003070600000000, -0.0002417000000000, 0.0000433000000000 ] - [ 0.0351319900000000, -0.0116877000000000, -0.0092855600000000 ] - [ -0.0081331100000000, 0.0000047400000000, -0.0000346500000000 ] - [ 0.0331970100000000, 0.0104306600000000, 0.0084161500000000 ] - [ 0.0150156100000000, -0.0000126100000000, -0.0000467100000000 ] - [ -0.0033595200000000, -0.0048932400000000, 0.0003331400000000 ] - [ -0.0033677500000000, 0.0048487800000000, -0.0003923000000000 ] - [ -0.0025323600000000, 0.0032640400000000, 0.0000606800000000 ] - [ -0.0025134400000000, -0.0032140600000000, -0.0001298800000000 ] - [ 0.0050731200000000, 0.0000009700000000, -0.0000256700000000 ] - [ 0.0201367300000000, -0.0000244800000000, 0.0000674600000000 ] - [ -0.0055038100000000, -0.0023212900000000, -0.0034860300000000 ] - [ -0.0055096000000000, 0.0023077200000000, 0.0035139500000000 ] - [ 0.0003615400000000, 0.0020241700000000, 0.0008374900000000 ] - [ 0.0004169000000000, -0.0019975000000000, -0.0007697800000000 ] - [ -0.0011158600000000, 0.0000018900000000, 0.0000266200000000 ] - [ 0.0011901800000000, 0.0052557000000000, -0.0026736300000000 ] - [ -0.0020511900000000, 0.0000078300000000, 0.0000249100000000 ] - [ 0.0011842900000000, -0.0052601800000000, 0.0027195600000000 ] - [ 0.0011110600000000, 0.0007256200000000, 0.0016196500000000 ] - [ -0.0021316800000000, -0.0000040900000000, 0.0000398800000000 ] - [ 0.0010949200000000, -0.0007308000000000, -0.0015508000000000 ] - [ 0.0023646800000000, -0.0000011300000000, 0.0000304300000000 ] - [ -0.0011870500000000, -0.0009249900000000, 0.0009554900000000 ] - [ -0.0011908300000000, 0.0009225000000000, -0.0008888200000000 ] - [ -0.0001994400000000, 0.0011243500000000, 0.0006364700000000 ] - [ -0.0001970600000000, -0.0011092600000000, -0.0005683500000000 ] - [ 0.0004115200000000, -0.0000015400000000, 0.0000302800000000 ] - [ -0.0003550500000000, 0.0000016100000000, 0.0000129000000000 ] - [ 0.0002750800000000, -0.0001592100000000, -0.0016833200000000 ] - [ 0.0002740300000000, 0.0001581800000000, 0.0016763200000000 ] - [ -0.0001238500000000, -0.0001323100000000, 0.0008034800000000 ] - [ -0.0001286500000000, 0.0001319400000000, -0.0007636400000000 ] - [ 0.0002283400000000, -0.0000001300000000, 0.0000005500000000 ] - [ -0.0000053500000000, -0.0001355800000000, -0.0004708000000000 ] - [ -0.0000002200000000, -0.0000015000000000, 0.0000085000000000 ] - [ -0.0000061700000000, 0.0001346400000000, 0.0004745500000000 ] - [ -0.0007187100000000, 0.0000095800000000, -0.0000123800000000 ] - [ 0.0011829200000000, -0.0005852200000000, 0.0053243500000000 ] - [ 0.0011712400000000, 0.0005794700000000, -0.0052625700000000 ] - [ 0.0013673100000000, -0.0011997800000000, -0.0074432900000000 ] - [ 0.0013628100000000, 0.0012063200000000, 0.0074224400000000 ] - [ 0.0000873200000000, 0.0000003700000000, 0.0000028400000000 ] - [ -0.0000501300000000, -0.0000798800000000, 0.0000793300000000 ] - [ 0.0001684000000000, -0.0000048200000000, -0.0000156000000000 ] - [ -0.0000507100000000, 0.0000792500000000, -0.0000751800000000 ] - [ -0.0000664800000000, -0.0000027600000000, 0.0000149300000000 ] - [ -0.0002833600000000, 0.0001259800000000, -0.0040336400000000 ] - [ -0.0002751400000000, -0.0001234200000000, 0.0039864700000000 ] - [ -0.0006499400000000, 0.0003357100000000, 0.0062147100000000 ] - [ -0.0006513000000000, -0.0003389500000000, -0.0062130500000000 ] - [ 0.0004035100000000, 0.0000008600000000, -0.0000018400000000 ] - [ 0.0000237800000000, -0.0002191800000000, -0.0000657500000000 ] - [ -0.0000632400000000, 0.0000006500000000, 0.0000132300000000 ] - [ 0.0000243100000000, 0.0002190600000000, 0.0000651300000000 ] - [ -0.0015674900000000, 0.0000146900000000, -0.0000076200000000 ] - [ 0.0010451900000000, -0.0005516300000000, 0.0014644600000000 ] - [ 0.0010434900000000, 0.0005495800000000, -0.0014562300000000 ] - [ -0.0007152600000000, -0.0004857000000000, -0.0007129500000000 ] - [ -0.0007463800000000, 0.0004804700000000, 0.0006885400000000 ] - [ 0.0010475500000000, 0.0000010600000000, 0.0000021000000000 ] - [ -0.0000605000000000, -0.0006436200000000, 0.0004695600000000 ] - [ 0.0000907900000000, -0.0000064300000000, -0.0000059600000000 ] - [ -0.0000654600000000, 0.0006385900000000, -0.0004687400000000 ] - [ -0.0056136800000000, 0.0000258600000000, 0.0000281300000000 ] - [ 0.0049615200000000, -0.0027166600000000, -0.0057555600000000 ] - [ 0.0049010600000000, 0.0026802300000000, 0.0056874900000000 ] - [ 0.0031563300000000, -0.0050356600000000, 0.0098206800000000 ] - [ 0.0031409400000000, 0.0050823100000000, -0.0098633900000000 ] - [ 0.0014274700000000, 0.0000038600000000, -0.0000034800000000 ] - [ -0.0000772700000000, -0.0008714400000000, -0.0000761600000000 ] - [ 0.0002573800000000, -0.0000211600000000, 0.0000182400000000 ] - [ -0.0000800800000000, 0.0008677400000000, 0.0000693000000000 ] - [ -0.0000051300000000, -0.0000007600000000, -0.0000093800000000 ] - [ -0.0000348300000000, 0.0000290600000000, 0.0012630200000000 ] - [ -0.0000331000000000, -0.0000284900000000, -0.0012600500000000 ] - [ -0.0000091200000000, 0.0000019800000000, -0.0006657600000000 ] - [ -0.0000074100000000, -0.0000015900000000, 0.0006377200000000 ] - [ 0.0000363100000000, -0.0000000200000000, -0.0000022400000000 ] - [ -0.0000040000000000, -0.0000232300000000, 0.0003522500000000 ] - [ 0.0000159600000000, -0.0000001700000000, -0.0000077700000000 ] - [ -0.0000040100000000, 0.0000232600000000, -0.0003574200000000 ] - [ -0.1272884200000000, 0.0015063400000000, 0.0006940100000000 ] - [ 0.0091468200000000, 0.0032762600000000, 0.0014826800000000 ] - [ 0.0090844500000000, -0.0032434000000000, -0.0013974900000000 ] - [ -0.0013290200000000, -0.0027976600000000, 0.0000957600000000 ] - [ -0.0013917800000000, 0.0027788400000000, -0.0000345200000000 ] - [ 0.0016258500000000, -0.0000010300000000, 0.0000329900000000 ] - [ -0.0013715100000000, -0.0093462500000000, 0.0015550000000000 ] - [ 0.0016264200000000, -0.0000091000000000, 0.0000347800000000 ] - [ -0.0013497900000000, 0.0092692900000000, -0.0014555300000000 ] - [ 0.0101169600000000, -0.0093290000000000, 0.0173793200000000 ] - [ 0.0035108000000000, -0.0000030800000000, -0.0000214500000000 ] - [ 0.0101114200000000, 0.0092383900000000, -0.0172352900000000 ] - [ -0.0059647700000000, -0.0000819200000000, -0.0000846300000000 ] - [ 0.0004540600000000, 0.0021500200000000, 0.0007622300000000 ] - [ 0.0004671300000000, -0.0021336300000000, -0.0008143700000000 ] - [ 0.0015256400000000, -0.0011568500000000, 0.0002479200000000 ] - [ 0.0015203200000000, 0.0011383500000000, -0.0003014600000000 ] - [ -0.0032491500000000, -0.0000005400000000, -0.0000245600000000 ] - [ -0.0002592100000000, 0.0000718800000000, -0.0001371100000000 ] - [ 0.0004990800000000, 0.0000005100000000, 0.0000274600000000 ] - [ -0.0002560500000000, -0.0000694700000000, 0.0001913100000000 ] - [ -0.0001351400000000, -0.0000011100000000, 0.0000273800000000 ] - [ 0.0000688700000000, 0.0002388600000000, -0.0001572500000000 ] - [ 0.0000709700000000, -0.0002381700000000, 0.0002129600000000 ] - [ 0.0001726600000000, -0.0001892700000000, 0.0000393900000000 ] - [ 0.0001731800000000, 0.0001873500000000, 0.0000167200000000 ] - [ -0.0003430000000000, 0.0000001600000000, 0.0000283100000000 ] - [ -0.0014641600000000, 0.0000015700000000, -0.0000310900000000 ] - [ 0.0006370100000000, -0.0000032400000000, -0.0005970000000000 ] - [ 0.0006410200000000, 0.0000070100000000, 0.0005293900000000 ] - [ -0.0002895800000000, -0.0005436400000000, 0.0002927700000000 ] - [ -0.0002929900000000, 0.0005408800000000, -0.0003559900000000 ] - [ 0.0005874200000000, 0.0000004900000000, -0.0000322500000000 ] - [ -0.0002932400000000, -0.0005330200000000, -0.0002717500000000 ] - [ 0.0005874800000000, -0.0000035100000000, -0.0000340800000000 ] - [ -0.0002897600000000, 0.0005310300000000, 0.0002060200000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0035685100000000 ] - [ -0.0005323700000000, 0.0001793000000000, -0.0022523000000000 ] - [ 0.0005323700000000, 0.0001793000000000, -0.0022523000000000 ] - [ 0.0001109100000000, -0.0005507000000000, -0.0022523000000000 ] - [ -0.0001109100000000, -0.0005507000000000, -0.0022523000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016560500000000 ] - [ -0.0004214600000000, 0.0003714000000000, -0.0022523000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017165500000000 ] - [ 0.0004214600000000, 0.0003714000000000, -0.0022523000000000 ] - [ -0.0076331300000000, 0.0044069900000000, 0.0202245000000000 ] - [ 0.0000000000000000, -0.0003071200000000, 0.0020685500000000 ] - [ 0.0076331300000000, 0.0044069900000000, 0.0202245000000000 ] - [ 0.0000000000000000, -0.0088139800000000, 0.0202245000000000 ] - [ 0.0013553300000000, 0.0007825000000000, 0.0032413000000000 ] - [ -0.0013553300000000, 0.0007825000000000, 0.0032413000000000 ] - [ 0.0002659700000000, 0.0001535600000000, 0.0020685500000000 ] - [ -0.0002659700000000, 0.0001535600000000, 0.0020685500000000 ] - [ 0.0000000000000000, -0.0015650000000000, 0.0032413000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0294250600000000 ] - [ -0.0044741900000000, -0.0018126400000000, 0.0014191600000000 ] - [ 0.0044741900000000, -0.0018126400000000, 0.0014191600000000 ] - [ 0.0038068900000000, -0.0029684400000000, 0.0014191600000000 ] - [ -0.0038068900000000, -0.0029684400000000, 0.0014191600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011518600000000 ] - [ -0.0006673000000000, 0.0047810800000000, 0.0014191600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011614300000000 ] - [ 0.0006673000000000, 0.0047810800000000, 0.0014191600000000 ] - [ 0.0013719200000000, -0.0007920800000000, -0.0032045600000000 ] - [ 0.0000000000000000, -0.0001263400000000, -0.0013137600000000 ] - [ -0.0013719200000000, -0.0007920800000000, -0.0032045600000000 ] - [ 0.0000000000000000, 0.0015841500000000, -0.0032045600000000 ] - [ 0.0010950400000000, 0.0006322200000000, -0.0021267400000000 ] - [ -0.0010950400000000, 0.0006322200000000, -0.0021267400000000 ] - [ 0.0001094100000000, 0.0000631700000000, -0.0013137600000000 ] - [ -0.0001094100000000, 0.0000631700000000, -0.0013137600000000 ] - [ 0.0000000000000000, -0.0012644400000000, -0.0021267400000000 ] - [ 0.0000000000000000, -0.0005555300000000, -0.0057908400000000 ] - [ 0.0001346100000000, -0.0000777200000000, -0.0017286600000000 ] - [ -0.0001346100000000, -0.0000777200000000, -0.0017286600000000 ] - [ -0.0004811100000000, 0.0002777700000000, -0.0057908400000000 ] - [ 0.0004811100000000, 0.0002777700000000, -0.0057908400000000 ] - [ 0.0000000000000000, 0.0000655500000000, -0.0012757700000000 ] - [ -0.0000567700000000, -0.0000327800000000, -0.0012757700000000 ] - [ 0.0000000000000000, 0.0001554300000000, -0.0017286600000000 ] - [ 0.0000567700000000, -0.0000327800000000, -0.0012757700000000 ] - [ 0.0000000000000000, 0.0018671600000000, -0.0083586300000000 ] - [ -0.0001276900000000, 0.0000737200000000, -0.0005542800000000 ] - [ 0.0001276900000000, 0.0000737200000000, -0.0005542800000000 ] - [ 0.0016170100000000, -0.0009335800000000, -0.0083586300000000 ] - [ -0.0016170100000000, -0.0009335800000000, -0.0083586300000000 ] - [ 0.0000000000000000, 0.0000347000000000, 0.0000861200000000 ] - [ -0.0000300500000000, -0.0000173500000000, 0.0000861200000000 ] - [ 0.0000000000000000, -0.0001474500000000, -0.0005542800000000 ] - [ 0.0000300500000000, -0.0000173500000000, 0.0000861200000000 ] - [ 0.0000000000000000, -0.0004987400000000, 0.0058859800000000 ] - [ -0.0001752000000000, 0.0001011500000000, 0.0005626100000000 ] - [ 0.0001752000000000, 0.0001011500000000, 0.0005626100000000 ] - [ -0.0004319200000000, 0.0002493700000000, 0.0058859800000000 ] - [ 0.0004319200000000, 0.0002493700000000, 0.0058859800000000 ] - [ 0.0000000000000000, 0.0000041500000000, 0.0000117800000000 ] - [ -0.0000035900000000, -0.0000020800000000, 0.0000117800000000 ] - [ 0.0000000000000000, -0.0002023000000000, 0.0005626100000000 ] - [ 0.0000035900000000, -0.0000020800000000, 0.0000117800000000 ] - [ 0.0000000000000000, -0.0039691600000000, 0.0039446500000000 ] - [ 0.0006994800000000, -0.0004038500000000, 0.0013454500000000 ] - [ -0.0006994800000000, -0.0004038500000000, 0.0013454500000000 ] - [ -0.0034373900000000, 0.0019845800000000, 0.0039446500000000 ] - [ 0.0034373900000000, 0.0019845800000000, 0.0039446500000000 ] - [ 0.0000000000000000, 0.0002699600000000, 0.0009574400000000 ] - [ -0.0002337900000000, -0.0001349800000000, 0.0009574400000000 ] - [ 0.0000000000000000, 0.0008076900000000, 0.0013454500000000 ] - [ 0.0002337900000000, -0.0001349800000000, 0.0009574400000000 ] - [ 0.0000000000000000, 0.0086279300000000, 0.0080335300000000 ] - [ -0.0009467900000000, 0.0005466300000000, 0.0006214300000000 ] - [ 0.0009467900000000, 0.0005466300000000, 0.0006214300000000 ] - [ 0.0074720100000000, -0.0043139700000000, 0.0080335300000000 ] - [ -0.0074720100000000, -0.0043139700000000, 0.0080335300000000 ] - [ 0.0000000000000000, 0.0000196500000000, -0.0003106900000000 ] - [ -0.0000170200000000, -0.0000098300000000, -0.0003106900000000 ] - [ 0.0000000000000000, -0.0010932600000000, 0.0006214300000000 ] - [ 0.0000170200000000, -0.0000098300000000, -0.0003106900000000 ] - [ 0.0000000000000000, 0.0002491900000000, 0.0039806900000000 ] - [ 0.0000052100000000, -0.0000030100000000, 0.0014143400000000 ] - [ -0.0000052100000000, -0.0000030100000000, 0.0014143400000000 ] - [ 0.0002158100000000, -0.0001246000000000, 0.0039806900000000 ] - [ -0.0002158100000000, -0.0001246000000000, 0.0039806900000000 ] - [ 0.0000000000000000, -0.0000038400000000, 0.0010479800000000 ] - [ 0.0000033300000000, 0.0000019200000000, 0.0010479800000000 ] - [ 0.0000000000000000, 0.0000060200000000, 0.0014143400000000 ] - [ -0.0000033300000000, 0.0000019200000000, 0.0010479800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1066402200000000 ] - [ -0.0014543800000000, -0.0009107500000000, -0.0036081100000000 ] - [ 0.0014543800000000, -0.0009107500000000, -0.0036081100000000 ] - [ 0.0015159200000000, -0.0008041600000000, -0.0036081100000000 ] - [ -0.0015159200000000, -0.0008041600000000, -0.0036081100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014939500000000 ] - [ 0.0000615400000000, 0.0017149000000000, -0.0036081100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014962000000000 ] - [ -0.0000615400000000, 0.0017149000000000, -0.0036081100000000 ] - [ 0.0173920300000000, -0.0100412900000000, 0.0028813600000000 ] - [ 0.0000000000000000, -0.0003172600000000, -0.0016177900000000 ] - [ -0.0173920300000000, -0.0100412900000000, 0.0028813600000000 ] - [ 0.0000000000000000, 0.0200825900000000, 0.0028813600000000 ] - [ 0.0007885400000000, 0.0004552600000000, -0.0019622900000000 ] - [ -0.0007885400000000, 0.0004552600000000, -0.0019622900000000 ] - [ 0.0002747500000000, 0.0001586300000000, -0.0016177900000000 ] - [ -0.0002747500000000, 0.0001586300000000, -0.0016177900000000 ] - [ 0.0000000000000000, -0.0009105300000000, -0.0019622900000000 ] - [ 0.0001665400000000, -0.0000961500000000, 0.0019223700000000 ] - [ 0.0000000000000000, 0.0000117400000000, 0.0012121200000000 ] - [ -0.0001665400000000, -0.0000961500000000, 0.0019223700000000 ] - [ 0.0000000000000000, 0.0001923100000000, 0.0019223700000000 ] - [ 0.0001864600000000, 0.0001076500000000, 0.0014618000000000 ] - [ -0.0001864600000000, 0.0001076500000000, 0.0014618000000000 ] - [ -0.0000101700000000, -0.0000058700000000, 0.0012121200000000 ] - [ 0.0000101700000000, -0.0000058700000000, 0.0012121200000000 ] - [ 0.0000000000000000, -0.0002153100000000, 0.0014618000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028291200000000 ] - [ -0.0005622300000000, 0.0000484900000000, 0.0014329600000000 ] - [ 0.0005622300000000, 0.0000484900000000, 0.0014329600000000 ] - [ 0.0002391200000000, -0.0005111500000000, 0.0014329600000000 ] - [ -0.0002391200000000, -0.0005111500000000, 0.0014329600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010359000000000 ] - [ -0.0003231000000000, 0.0004626600000000, 0.0014329600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010379100000000 ] - [ 0.0003231000000000, 0.0004626600000000, 0.0014329600000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0034895900000000 ] - [ 0.0005224400000000, -0.0001756000000000, 0.0021878700000000 ] - [ -0.0005224400000000, -0.0001756000000000, 0.0021878700000000 ] - [ -0.0001091400000000, 0.0005402500000000, 0.0021878700000000 ] - [ 0.0001091400000000, 0.0005402500000000, 0.0021878700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015996300000000 ] - [ 0.0004133000000000, -0.0003646500000000, 0.0021878700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016562800000000 ] - [ -0.0004133000000000, -0.0003646500000000, 0.0021878700000000 ] - [ 0.0078505500000000, -0.0045325200000000, -0.0201693400000000 ] - [ 0.0000000000000000, 0.0003049700000000, -0.0021096400000000 ] - [ -0.0078505500000000, -0.0045325200000000, -0.0201693400000000 ] - [ 0.0000000000000000, 0.0090650400000000, -0.0201693400000000 ] - [ -0.0013404200000000, -0.0007738900000000, -0.0032958500000000 ] - [ 0.0013404200000000, -0.0007738900000000, -0.0032958500000000 ] - [ -0.0002641100000000, -0.0001524800000000, -0.0021096400000000 ] - [ 0.0002641100000000, -0.0001524800000000, -0.0021096400000000 ] - [ 0.0000000000000000, 0.0015477800000000, -0.0032958500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0266434500000000 ] - [ 0.0044542900000000, 0.0018103000000000, -0.0013403700000000 ] - [ -0.0044542900000000, 0.0018103000000000, -0.0013403700000000 ] - [ -0.0037949100000000, 0.0029523800000000, -0.0013403700000000 ] - [ 0.0037949100000000, 0.0029523800000000, -0.0013403700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010867900000000 ] - [ 0.0006593800000000, -0.0047626800000000, -0.0013403700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010970300000000 ] - [ -0.0006593800000000, -0.0047626800000000, -0.0013403700000000 ] - [ -0.0013785900000000, 0.0007959300000000, 0.0032404600000000 ] - [ 0.0000000000000000, 0.0001327100000000, 0.0013483100000000 ] - [ 0.0013785900000000, 0.0007959300000000, 0.0032404600000000 ] - [ 0.0000000000000000, -0.0015918600000000, 0.0032404600000000 ] - [ -0.0010942700000000, -0.0006317800000000, 0.0021673100000000 ] - [ 0.0010942700000000, -0.0006317800000000, 0.0021673100000000 ] - [ -0.0001149300000000, -0.0000663500000000, 0.0013483100000000 ] - [ 0.0001149300000000, -0.0000663500000000, 0.0013483100000000 ] - [ 0.0000000000000000, 0.0012635500000000, 0.0021673100000000 ] - [ 0.0000000000000000, 0.0005487100000000, 0.0057300500000000 ] - [ -0.0001350800000000, 0.0000779900000000, 0.0017300900000000 ] - [ 0.0001350800000000, 0.0000779900000000, 0.0017300900000000 ] - [ 0.0004752000000000, -0.0002743600000000, 0.0057300500000000 ] - [ -0.0004752000000000, -0.0002743600000000, 0.0057300500000000 ] - [ 0.0000000000000000, -0.0000652700000000, 0.0012765900000000 ] - [ 0.0000565300000000, 0.0000326400000000, 0.0012765900000000 ] - [ 0.0000000000000000, -0.0001559800000000, 0.0017300900000000 ] - [ -0.0000565300000000, 0.0000326400000000, 0.0012765900000000 ] - [ 0.0000000000000000, -0.0018770800000000, 0.0083652600000000 ] - [ 0.0001201500000000, -0.0000693700000000, 0.0005179500000000 ] - [ -0.0001201500000000, -0.0000693700000000, 0.0005179500000000 ] - [ -0.0016255900000000, 0.0009385400000000, 0.0083652600000000 ] - [ 0.0016255900000000, 0.0009385400000000, 0.0083652600000000 ] - [ 0.0000000000000000, -0.0000346400000000, -0.0000961000000000 ] - [ 0.0000300000000000, 0.0000173200000000, -0.0000961000000000 ] - [ 0.0000000000000000, 0.0001387400000000, 0.0005179500000000 ] - [ -0.0000300000000000, 0.0000173200000000, -0.0000961000000000 ] - [ 0.0000000000000000, 0.0005033600000000, -0.0058865800000000 ] - [ 0.0001792800000000, -0.0001035100000000, -0.0005358700000000 ] - [ -0.0001792800000000, -0.0001035100000000, -0.0005358700000000 ] - [ 0.0004359200000000, -0.0002516800000000, -0.0058865800000000 ] - [ -0.0004359200000000, -0.0002516800000000, -0.0058865800000000 ] - [ 0.0000000000000000, -0.0000053300000000, -0.0000045000000000 ] - [ 0.0000046200000000, 0.0000026700000000, -0.0000045000000000 ] - [ 0.0000000000000000, 0.0002070200000000, -0.0005358700000000 ] - [ -0.0000046200000000, 0.0000026700000000, -0.0000045000000000 ] - [ 0.0000000000000000, 0.0039069500000000, -0.0039123000000000 ] - [ -0.0006969100000000, 0.0004023600000000, -0.0013493000000000 ] - [ 0.0006969100000000, 0.0004023600000000, -0.0013493000000000 ] - [ 0.0033835200000000, -0.0019534800000000, -0.0039123000000000 ] - [ -0.0033835200000000, -0.0019534800000000, -0.0039123000000000 ] - [ 0.0000000000000000, -0.0002692300000000, -0.0009609300000000 ] - [ 0.0002331600000000, 0.0001346200000000, -0.0009609300000000 ] - [ 0.0000000000000000, -0.0008047200000000, -0.0013493000000000 ] - [ -0.0002331600000000, 0.0001346200000000, -0.0009609300000000 ] - [ 0.0000000000000000, -0.0087128800000000, -0.0080505200000000 ] - [ 0.0009215200000000, -0.0005320400000000, -0.0005826900000000 ] - [ -0.0009215200000000, -0.0005320400000000, -0.0005826900000000 ] - [ -0.0075455800000000, 0.0043564400000000, -0.0080505200000000 ] - [ 0.0075455800000000, 0.0043564400000000, -0.0080505200000000 ] - [ 0.0000000000000000, -0.0000217400000000, 0.0003186200000000 ] - [ 0.0000188300000000, 0.0000108700000000, 0.0003186200000000 ] - [ 0.0000000000000000, 0.0010640800000000, -0.0005826900000000 ] - [ -0.0000188300000000, 0.0000108700000000, 0.0003186200000000 ] - [ 0.0000000000000000, -0.0002464800000000, -0.0039418200000000 ] - [ -0.0000033300000000, 0.0000019200000000, -0.0014140900000000 ] - [ 0.0000033300000000, 0.0000019200000000, -0.0014140900000000 ] - [ -0.0002134500000000, 0.0001232400000000, -0.0039418200000000 ] - [ 0.0002134500000000, 0.0001232400000000, -0.0039418200000000 ] - [ 0.0000000000000000, 0.0000037100000000, -0.0010481300000000 ] - [ -0.0000032200000000, -0.0000018600000000, -0.0010481300000000 ] - [ 0.0000000000000000, -0.0000038400000000, -0.0014140900000000 ] - [ 0.0000032200000000, -0.0000018600000000, -0.0010481300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1038622200000000 ] - [ 0.0014260000000000, 0.0009024700000000, 0.0036423200000000 ] - [ -0.0014260000000000, 0.0009024700000000, 0.0036423200000000 ] - [ -0.0014945700000000, 0.0007837200000000, 0.0036423200000000 ] - [ 0.0014945700000000, 0.0007837200000000, 0.0036423200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015424000000000 ] - [ -0.0000685600000000, -0.0016861900000000, 0.0036423200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015402400000000 ] - [ 0.0000685600000000, -0.0016861900000000, 0.0036423200000000 ] - [ -0.0172227500000000, 0.0099435600000000, -0.0029952300000000 ] - [ 0.0000000000000000, 0.0003165400000000, 0.0015465400000000 ] - [ 0.0172227500000000, 0.0099435600000000, -0.0029952300000000 ] - [ 0.0000000000000000, -0.0198871200000000, -0.0029952300000000 ] - [ -0.0007880100000000, -0.0004549600000000, 0.0018884500000000 ] - [ 0.0007880100000000, -0.0004549600000000, 0.0018884500000000 ] - [ -0.0002741300000000, -0.0001582700000000, 0.0015465400000000 ] - [ 0.0002741300000000, -0.0001582700000000, 0.0015465400000000 ] - [ 0.0000000000000000, 0.0009099200000000, 0.0018884500000000 ] - [ -0.0001616000000000, 0.0000933000000000, -0.0018548600000000 ] - [ 0.0000000000000000, -0.0000142700000000, -0.0011489600000000 ] - [ 0.0001616000000000, 0.0000933000000000, -0.0018548600000000 ] - [ 0.0000000000000000, -0.0001866100000000, -0.0018548600000000 ] - [ -0.0001840900000000, -0.0001062900000000, -0.0013976300000000 ] - [ 0.0001840900000000, -0.0001062900000000, -0.0013976300000000 ] - [ 0.0000123600000000, 0.0000071400000000, -0.0011489600000000 ] - [ -0.0000123600000000, 0.0000071400000000, -0.0011489600000000 ] - [ 0.0000000000000000, 0.0002125700000000, -0.0013976300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028782100000000 ] - [ 0.0005639400000000, -0.0000503600000000, -0.0014801500000000 ] - [ -0.0005639400000000, -0.0000503600000000, -0.0014801500000000 ] - [ -0.0002383600000000, 0.0005135700000000, -0.0014801500000000 ] - [ 0.0002383600000000, 0.0005135700000000, -0.0014801500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010853100000000 ] - [ 0.0003255800000000, -0.0004632100000000, -0.0014801500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010834100000000 ] - [ -0.0003255800000000, -0.0004632100000000, -0.0014801500000000 ]