# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8317d83-fa04-4ddd-9003-133c985c220f/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 WSe2 / P6_3/mmc (194) / materials id 1821](https://mdr.nims.go.jp/datasets/537b9352-91ac-4195-b66b-a3e4bb8b03db) ## 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:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.269530520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.634765250000000, 2.831496490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.404397780000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.124828250000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624828250000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375171750000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875171750000000 ] mass: 78.960000 - symbol: W # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 183.840000 - symbol: W # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 183.840000 reciprocal_lattice: # without 2pi - [ 0.305854309627304, 0.176585066839146, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.353170135838664, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074602381726693 ] # c*unit_cell: lattice: - [ 3.269530520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.634765250000000, 2.831496490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.404397780000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 4 - symbol: W # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 5 - symbol: W # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 6supercell: lattice: - [ 16.347652600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -8.173826250000001, 14.157482450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.404397780000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.066666666000000, 0.133333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.266666666000000, 0.133333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.466666666000000, 0.133333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.666666666000000, 0.133333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.866666666000000, 0.133333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.066666666000000, 0.333333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.266666666000000, 0.333333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.466666666000000, 0.333333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.666666666000000, 0.333333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.866666666000000, 0.333333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.066666666000000, 0.533333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.266666666000000, 0.533333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.466666666000000, 0.533333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 14 coordinates: [ 0.666666666000000, 0.533333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 15 coordinates: [ 0.866666666000000, 0.533333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 16 coordinates: [ 0.066666666000000, 0.733333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 17 coordinates: [ 0.266666666000000, 0.733333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 18 coordinates: [ 0.466666666000000, 0.733333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 19 coordinates: [ 0.666666666000000, 0.733333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 20 coordinates: [ 0.866666666000000, 0.733333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 21 coordinates: [ 0.066666666000000, 0.933333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 22 coordinates: [ 0.266666666000000, 0.933333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 23 coordinates: [ 0.466666666000000, 0.933333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 24 coordinates: [ 0.666666666000000, 0.933333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 25 coordinates: [ 0.866666666000000, 0.933333334000000, 0.124828250000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 26 coordinates: [ 0.133333334000000, 0.066666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.333333334000000, 0.066666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 28 coordinates: [ 0.533333334000000, 0.066666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 29 coordinates: [ 0.733333334000000, 0.066666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 30 coordinates: [ 0.933333334000000, 0.066666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 31 coordinates: [ 0.133333334000000, 0.266666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 32 coordinates: [ 0.333333334000000, 0.266666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 33 coordinates: [ 0.533333334000000, 0.266666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 34 coordinates: [ 0.733333334000000, 0.266666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 35 coordinates: [ 0.933333334000000, 0.266666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 36 coordinates: [ 0.133333334000000, 0.466666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 37 coordinates: [ 0.333333334000000, 0.466666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 38 coordinates: [ 0.533333334000000, 0.466666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 39 coordinates: [ 0.733333334000000, 0.466666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 40 coordinates: [ 0.933333334000000, 0.466666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 41 coordinates: [ 0.133333334000000, 0.666666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 42 coordinates: [ 0.333333334000000, 0.666666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 43 coordinates: [ 0.533333334000000, 0.666666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 44 coordinates: [ 0.733333334000000, 0.666666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 45 coordinates: [ 0.933333334000000, 0.666666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 46 coordinates: [ 0.133333334000000, 0.866666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 47 coordinates: [ 0.333333334000000, 0.866666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 48 coordinates: [ 0.533333334000000, 0.866666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 49 coordinates: [ 0.733333334000000, 0.866666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 50 coordinates: [ 0.933333334000000, 0.866666666000000, 0.624828250000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 51 coordinates: [ 0.066666666000000, 0.133333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.266666666000000, 0.133333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 53 coordinates: [ 0.466666666000000, 0.133333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 54 coordinates: [ 0.666666666000000, 0.133333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 55 coordinates: [ 0.866666666000000, 0.133333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 56 coordinates: [ 0.066666666000000, 0.333333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 57 coordinates: [ 0.266666666000000, 0.333333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 58 coordinates: [ 0.466666666000000, 0.333333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 59 coordinates: [ 0.666666666000000, 0.333333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 60 coordinates: [ 0.866666666000000, 0.333333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 61 coordinates: [ 0.066666666000000, 0.533333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 62 coordinates: [ 0.266666666000000, 0.533333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 63 coordinates: [ 0.466666666000000, 0.533333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 64 coordinates: [ 0.666666666000000, 0.533333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 65 coordinates: [ 0.866666666000000, 0.533333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 66 coordinates: [ 0.066666666000000, 0.733333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 67 coordinates: [ 0.266666666000000, 0.733333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 68 coordinates: [ 0.466666666000000, 0.733333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 69 coordinates: [ 0.666666666000000, 0.733333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 70 coordinates: [ 0.866666666000000, 0.733333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 71 coordinates: [ 0.066666666000000, 0.933333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 72 coordinates: [ 0.266666666000000, 0.933333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 73 coordinates: [ 0.466666666000000, 0.933333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 74 coordinates: [ 0.666666666000000, 0.933333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 75 coordinates: [ 0.866666666000000, 0.933333334000000, 0.375171750000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 76 coordinates: [ 0.133333334000000, 0.066666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.333333334000000, 0.066666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 78 coordinates: [ 0.533333334000000, 0.066666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 79 coordinates: [ 0.733333334000000, 0.066666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 80 coordinates: [ 0.933333334000000, 0.066666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 81 coordinates: [ 0.133333334000000, 0.266666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 82 coordinates: [ 0.333333334000000, 0.266666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 83 coordinates: [ 0.533333334000000, 0.266666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 84 coordinates: [ 0.733333334000000, 0.266666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 85 coordinates: [ 0.933333334000000, 0.266666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 86 coordinates: [ 0.133333334000000, 0.466666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 87 coordinates: [ 0.333333334000000, 0.466666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 88 coordinates: [ 0.533333334000000, 0.466666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 89 coordinates: [ 0.733333334000000, 0.466666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 90 coordinates: [ 0.933333334000000, 0.466666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 91 coordinates: [ 0.133333334000000, 0.666666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 92 coordinates: [ 0.333333334000000, 0.666666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 93 coordinates: [ 0.533333334000000, 0.666666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 94 coordinates: [ 0.733333334000000, 0.666666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 95 coordinates: [ 0.933333334000000, 0.666666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 96 coordinates: [ 0.133333334000000, 0.866666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 97 coordinates: [ 0.333333334000000, 0.866666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 98 coordinates: [ 0.533333334000000, 0.866666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 99 coordinates: [ 0.733333334000000, 0.866666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 100 coordinates: [ 0.933333334000000, 0.866666666000000, 0.875171750000000 ] mass: 78.960000 reduced_to: 76 - symbol: W # 101 coordinates: [ 0.133333334000000, 0.066666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 102 coordinates: [ 0.333333334000000, 0.066666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 103 coordinates: [ 0.533333334000000, 0.066666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 104 coordinates: [ 0.733333334000000, 0.066666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 105 coordinates: [ 0.933333334000000, 0.066666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 106 coordinates: [ 0.133333334000000, 0.266666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 107 coordinates: [ 0.333333334000000, 0.266666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 108 coordinates: [ 0.533333334000000, 0.266666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 109 coordinates: [ 0.733333334000000, 0.266666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 110 coordinates: [ 0.933333334000000, 0.266666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 111 coordinates: [ 0.133333334000000, 0.466666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 112 coordinates: [ 0.333333334000000, 0.466666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 113 coordinates: [ 0.533333334000000, 0.466666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 114 coordinates: [ 0.733333334000000, 0.466666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 115 coordinates: [ 0.933333334000000, 0.466666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 116 coordinates: [ 0.133333334000000, 0.666666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 117 coordinates: [ 0.333333334000000, 0.666666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 118 coordinates: [ 0.533333334000000, 0.666666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 119 coordinates: [ 0.733333334000000, 0.666666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 120 coordinates: [ 0.933333334000000, 0.666666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 121 coordinates: [ 0.133333334000000, 0.866666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 122 coordinates: [ 0.333333334000000, 0.866666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 123 coordinates: [ 0.533333334000000, 0.866666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 124 coordinates: [ 0.733333334000000, 0.866666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 125 coordinates: [ 0.933333334000000, 0.866666666000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 126 coordinates: [ 0.066666666000000, 0.133333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 127 coordinates: [ 0.266666666000000, 0.133333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 128 coordinates: [ 0.466666666000000, 0.133333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 129 coordinates: [ 0.666666666000000, 0.133333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 130 coordinates: [ 0.866666666000000, 0.133333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 131 coordinates: [ 0.066666666000000, 0.333333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 132 coordinates: [ 0.266666666000000, 0.333333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 133 coordinates: [ 0.466666666000000, 0.333333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 134 coordinates: [ 0.666666666000000, 0.333333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 135 coordinates: [ 0.866666666000000, 0.333333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 136 coordinates: [ 0.066666666000000, 0.533333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 137 coordinates: [ 0.266666666000000, 0.533333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 138 coordinates: [ 0.466666666000000, 0.533333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 139 coordinates: [ 0.666666666000000, 0.533333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 140 coordinates: [ 0.866666666000000, 0.533333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 141 coordinates: [ 0.066666666000000, 0.733333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 142 coordinates: [ 0.266666666000000, 0.733333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 143 coordinates: [ 0.466666666000000, 0.733333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 144 coordinates: [ 0.666666666000000, 0.733333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 145 coordinates: [ 0.866666666000000, 0.733333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 146 coordinates: [ 0.066666666000000, 0.933333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 147 coordinates: [ 0.266666666000000, 0.933333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 148 coordinates: [ 0.466666666000000, 0.933333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 149 coordinates: [ 0.666666666000000, 0.933333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126 - symbol: W # 150 coordinates: [ 0.866666666000000, 0.933333334000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 126born_effective_charge:- # 1 (Se) - [ 0.642221870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.642221870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.203747650000000 ]- # 2 (Se) - [ 0.642221870000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.642221870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.203747650000000 ]- # 3 (Se) - [ 0.642221870000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.642221870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.203747650000000 ]- # 4 (Se) - [ 0.642221870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.642221870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.203747650000000 ]- # 5 (W) - [ -1.284443730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.284443730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.407495300000000 ]- # 6 (W) - [ -1.284443730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.284443730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.407495300000000 ]dielectric_constant: - [ 14.453155750000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 14.453155750000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.346068700000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1135264800000000, 0.0006685700000000, 0.0030878300000000 ] - [ 0.0087060800000000, -0.0001300300000000, 0.0051664100000000 ] - [ -0.0000202300000000, 0.0001143400000000, 0.0040299500000000 ] - [ -0.0000299200000000, -0.0000929900000000, 0.0042911600000000 ] - [ 0.0084649300000000, 0.0001423600000000, 0.0031710100000000 ] - [ 0.0015722300000000, -0.0041743700000000, 0.0035816900000000 ] - [ 0.0015741000000000, 0.0041934100000000, 0.0047374100000000 ] - [ -0.0001105800000000, -0.0001060700000000, 0.0040341900000000 ] - [ 0.0000727300000000, 0.0000008200000000, 0.0041567200000000 ] - [ -0.0001340700000000, 0.0001027000000000, 0.0042828300000000 ] - [ 0.0000005100000000, 0.0001177400000000, 0.0042833100000000 ] - [ 0.0000584000000000, -0.0000063000000000, 0.0041619700000000 ] - [ 0.0000209100000000, -0.0001312500000000, 0.0040392400000000 ] - [ 0.0000128800000000, 0.0000276500000000, 0.0040858400000000 ] - [ 0.0000003800000000, -0.0000488300000000, 0.0042343200000000 ] - [ 0.0000068600000000, -0.0000908900000000, 0.0041524100000000 ] - [ 0.0000028500000000, -0.0000365400000000, 0.0041671800000000 ] - [ 0.0000103800000000, 0.0000397800000000, 0.0041584100000000 ] - [ 0.0000146900000000, 0.0000748000000000, 0.0041696900000000 ] - [ 0.0000583900000000, -0.0000126000000000, 0.0041605300000000 ] - [ 0.0015746700000000, -0.0039316600000000, 0.0045802300000000 ] - [ -0.0001209200000000, 0.0001117400000000, 0.0041296700000000 ] - [ 0.0000727500000000, 0.0000116100000000, 0.0041609400000000 ] - [ -0.0001240200000000, -0.0000969200000000, 0.0041946400000000 ] - [ 0.0015720100000000, 0.0038917300000000, 0.0037403400000000 ] - [ 0.0001211500000000, -0.0000580600000000, 0.0041287900000000 ] - [ -0.0000133000000000, -0.0000050900000000, 0.0041783800000000 ] - [ -0.0000160000000000, -0.0000116800000000, 0.0041611700000000 ] - [ -0.0000202500000000, -0.0000074800000000, 0.0041449200000000 ] - [ 0.0001145200000000, 0.0000627500000000, 0.0041950100000000 ] - [ 0.0000133100000000, 0.0000111400000000, 0.0041613100000000 ] - [ 0.0000136700000000, 0.0000084500000000, 0.0041196400000000 ] - [ -0.0000165600000000, 0.0000078700000000, 0.0041367700000000 ] - [ -0.0000094400000000, -0.0000113200000000, 0.0041884800000000 ] - [ 0.0000213300000000, 0.0000056400000000, 0.0042032300000000 ] - [ -0.0000010100000000, 0.0000143400000000, 0.0041507800000000 ] - [ -0.0000132100000000, 0.0000057000000000, 0.0041685300000000 ] - [ 0.0000106100000000, -0.0000039200000000, 0.0041374000000000 ] - [ -0.0000163500000000, 0.0000042400000000, 0.0041629900000000 ] - [ 0.0000315000000000, 0.0000164600000000, 0.0041846000000000 ] - [ 0.0000247000000000, 0.0000173600000000, 0.0041544000000000 ] - [ -0.0000132500000000, 0.0000000800000000, 0.0041575900000000 ] - [ 0.0000012300000000, -0.0000162700000000, 0.0041652500000000 ] - [ -0.0000031100000000, -0.0000192100000000, 0.0041636900000000 ] - [ 0.0000122000000000, 0.0000200900000000, 0.0041590600000000 ] - [ 0.0000001400000000, 0.0000003100000000, 0.0041692900000000 ] - [ 0.0000259700000000, -0.0000296000000000, 0.0041531000000000 ] - [ 0.0000150500000000, 0.0000094100000000, 0.0041666700000000 ] - [ -0.0000188200000000, -0.0000107900000000, 0.0041536000000000 ] - [ 0.0000152400000000, -0.0000038700000000, 0.0041624300000000 ] - [ -0.0024375100000000, 0.0000043100000000, -0.0041911300000000 ] - [ 0.0011341000000000, 0.0010419200000000, -0.0026535600000000 ] - [ 0.0000042900000000, 0.0002067700000000, -0.0041391400000000 ] - [ -0.0000056600000000, -0.0001841600000000, -0.0041801300000000 ] - [ 0.0011174000000000, -0.0010453600000000, -0.0056615000000000 ] - [ -0.0008966500000000, -0.0001226700000000, -0.0038392500000000 ] - [ -0.0008906400000000, 0.0001216900000000, -0.0044967400000000 ] - [ 0.0001545800000000, 0.0000874700000000, -0.0039728900000000 ] - [ 0.0000362200000000, -0.0000000700000000, -0.0041578000000000 ] - [ 0.0001284500000000, -0.0000871200000000, -0.0043393300000000 ] - [ -0.0001081000000000, 0.0001327900000000, -0.0041798300000000 ] - [ -0.0000097300000000, -0.0000043400000000, -0.0041624600000000 ] - [ -0.0000885300000000, -0.0001454700000000, -0.0041432600000000 ] - [ 0.0000271600000000, -0.0000014000000000, -0.0040944000000000 ] - [ 0.0000151200000000, -0.0000189500000000, -0.0042256100000000 ] - [ -0.0001027800000000, -0.0002589400000000, -0.0041589400000000 ] - [ 0.0000172700000000, -0.0000075000000000, -0.0041280500000000 ] - [ 0.0000247900000000, 0.0000099600000000, -0.0041964100000000 ] - [ -0.0000937100000000, 0.0002446100000000, -0.0041634800000000 ] - [ -0.0000096800000000, -0.0000095100000000, -0.0041588400000000 ] - [ -0.0008993700000000, -0.0022395000000000, -0.0023164900000000 ] - [ 0.0001430200000000, -0.0000808700000000, -0.0041477000000000 ] - [ 0.0000362200000000, 0.0000127400000000, -0.0041611800000000 ] - [ 0.0001399600000000, 0.0000937100000000, -0.0041718100000000 ] - [ -0.0008879400000000, 0.0021802000000000, -0.0059822400000000 ] - [ 0.0001669500000000, -0.0001804700000000, -0.0047302000000000 ] - [ 0.0000484600000000, -0.0000208200000000, -0.0041614400000000 ] - [ 0.0000020300000000, -0.0000116400000000, -0.0041611300000000 ] - [ 0.0000416500000000, 0.0000083500000000, -0.0041619200000000 ] - [ 0.0001582700000000, 0.0001804400000000, -0.0036028200000000 ] - [ -0.0001496000000000, 0.0000112000000000, -0.0041616700000000 ] - [ -0.0000114000000000, 0.0001020800000000, -0.0042434600000000 ] - [ -0.0000008100000000, 0.0000155000000000, -0.0041474700000000 ] - [ 0.0000064500000000, -0.0000188900000000, -0.0041779700000000 ] - [ -0.0000031400000000, -0.0000874700000000, -0.0040796100000000 ] - [ 0.0000066300000000, -0.0000009900000000, -0.0041478400000000 ] - [ -0.0000057900000000, 0.0000213000000000, -0.0041715900000000 ] - [ 0.0000079900000000, 0.0000143200000000, -0.0041452600000000 ] - [ 0.0000019700000000, 0.0000043400000000, -0.0041626600000000 ] - [ 0.0000288500000000, -0.0000018000000000, -0.0041769000000000 ] - [ 0.0000231100000000, 0.0000060400000000, -0.0041528400000000 ] - [ -0.0000025900000000, 0.0000003800000000, -0.0041574400000000 ] - [ -0.0000003200000000, -0.0000048700000000, -0.0041663400000000 ] - [ -0.0000188200000000, -0.0000085200000000, -0.0041606200000000 ] - [ -0.0000036200000000, 0.0000094700000000, -0.0041619200000000 ] - [ 0.0000354900000000, -0.0000311900000000, -0.0041491400000000 ] - [ 0.0000199400000000, -0.0000199200000000, -0.0041601300000000 ] - [ 0.0000089000000000, -0.0000002900000000, -0.0041594400000000 ] - [ 0.0000157900000000, 0.0000203200000000, -0.0041732700000000 ] - [ -0.0001712900000000, -0.0000037900000000, -0.0041612900000000 ] - [ 0.0412387100000000, -0.0174426400000000, 0.0320869800000000 ] - [ 0.0005802500000000, -0.0004736100000000, 0.0005303200000000 ] - [ 0.0002930700000000, -0.0000095100000000, 0.0000001600000000 ] - [ 0.0005339900000000, 0.0004540800000000, -0.0005220900000000 ] - [ 0.0403887700000000, 0.0169465100000000, -0.0309973000000000 ] - [ 0.0110346200000000, -0.0000871200000000, -0.0000457800000000 ] - [ 0.0011496300000000, 0.0027998800000000, 0.0014506000000000 ] - [ -0.0001463500000000, -0.0000453100000000, 0.0001658700000000 ] - [ -0.0001281900000000, 0.0000383900000000, -0.0001640900000000 ] - [ 0.0011141100000000, -0.0027582000000000, -0.0014413500000000 ] - [ 0.0006923000000000, -0.0011362400000000, -0.0003804500000000 ] - [ 0.0007019900000000, 0.0011542700000000, 0.0003892800000000 ] - [ -0.0001810500000000, -0.0000932800000000, 0.0000256600000000 ] - [ -0.0000388200000000, 0.0000093400000000, -0.0000010000000000 ] - [ -0.0001665300000000, 0.0001017300000000, -0.0000249300000000 ] - [ 0.0000628600000000, -0.0001347200000000, -0.0000747900000000 ] - [ -0.0000247600000000, 0.0000014200000000, -0.0000000700000000 ] - [ 0.0000526900000000, 0.0001371300000000, 0.0000736300000000 ] - [ -0.0000365700000000, 0.0000593700000000, -0.0001402500000000 ] - [ -0.0000331800000000, -0.0000596300000000, 0.0001393000000000 ] - [ 0.0000492000000000, 0.0009265800000000, 0.0001443800000000 ] - [ -0.0001259000000000, 0.0000558400000000, -0.0001488900000000 ] - [ -0.0001292200000000, -0.0000627900000000, 0.0001455200000000 ] - [ 0.0000244100000000, -0.0009257200000000, -0.0001381800000000 ] - [ -0.0036817500000000, -0.0000182100000000, -0.0000054000000000 ] - [ 0.0000721100000000, 0.0000074300000000, 0.0000009900000000 ] - [ -0.0000119900000000, -0.0000205500000000, -0.0000243900000000 ] - [ 0.0000085800000000, 0.0000124400000000, 0.0000066600000000 ] - [ 0.0000036600000000, -0.0000057800000000, -0.0000058900000000 ] - [ -0.0000226900000000, 0.0000246200000000, 0.0000244800000000 ] - [ 0.0000155000000000, 0.0000317300000000, -0.0000518500000000 ] - [ 0.0000200400000000, -0.0000320800000000, 0.0000535300000000 ] - [ -0.0000032400000000, -0.0000024000000000, -0.0000179500000000 ] - [ 0.0000191000000000, -0.0000007800000000, 0.0000002400000000 ] - [ -0.0000126100000000, 0.0000011000000000, 0.0000186000000000 ] - [ -0.0000086400000000, 0.0000068500000000, -0.0000110000000000 ] - [ -0.0000311600000000, -0.0000092900000000, 0.0000000800000000 ] - [ 0.0000050700000000, -0.0000152700000000, 0.0000114200000000 ] - [ -0.0000116900000000, 0.0000146300000000, 0.0000009900000000 ] - [ -0.0000160500000000, -0.0000232300000000, -0.0000007700000000 ] - [ 0.0000036800000000, -0.0000196700000000, -0.0000048700000000 ] - [ -0.0000211400000000, 0.0000178100000000, -0.0000029700000000 ] - [ -0.0000056300000000, -0.0000103200000000, 0.0000030700000000 ] - [ 0.0000038400000000, 0.0000141000000000, 0.0000049200000000 ] - [ -0.0000046500000000, -0.0000067500000000, -0.0000000700000000 ] - [ 0.0000553900000000, 0.0000207700000000, -0.0000779700000000 ] - [ -0.0000215700000000, -0.0000043000000000, -0.0000007400000000 ] - [ -0.0000375800000000, 0.0000076700000000, 0.0000003700000000 ] - [ -0.0000244300000000, 0.0000054600000000, 0.0000013200000000 ] - [ 0.0000395700000000, -0.0000305100000000, 0.0000762100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1421422700000000 ] - [ -0.0010124600000000, 0.0000874400000000, 0.0014363500000000 ] - [ 0.0001322000000000, -0.0000559100000000, 0.0039882600000000 ] - [ -0.0001322000000000, -0.0000559100000000, 0.0039882600000000 ] - [ 0.0010124600000000, 0.0000874400000000, 0.0014363500000000 ] - [ 0.0004305100000000, -0.0009205400000000, 0.0014363500000000 ] - [ -0.0004305100000000, -0.0009205400000000, 0.0014363500000000 ] - [ 0.0000411000000000, 0.0000237300000000, 0.0042472400000000 ] - [ 0.0000000000000000, 0.0000005400000000, 0.0039581800000000 ] - [ -0.0000411000000000, 0.0000237300000000, 0.0042472400000000 ] - [ -0.0000176800000000, 0.0001424400000000, 0.0039882600000000 ] - [ 0.0000000000000000, 0.0001398100000000, 0.0042494500000000 ] - [ 0.0000176800000000, 0.0001424400000000, 0.0039882600000000 ] - [ 0.0000004700000000, -0.0000002700000000, 0.0039581800000000 ] - [ -0.0000004700000000, -0.0000002700000000, 0.0039581800000000 ] - [ 0.0001145200000000, -0.0000865300000000, 0.0039882600000000 ] - [ 0.0000700500000000, 0.0000404400000000, 0.0039587700000000 ] - [ -0.0000700500000000, 0.0000404400000000, 0.0039587700000000 ] - [ -0.0001145200000000, -0.0000865300000000, 0.0039882600000000 ] - [ 0.0000000000000000, -0.0000474600000000, 0.0042472400000000 ] - [ -0.0005819500000000, 0.0008331000000000, 0.0014363500000000 ] - [ 0.0001210800000000, -0.0000699100000000, 0.0042494500000000 ] - [ 0.0000000000000000, -0.0000808800000000, 0.0039587700000000 ] - [ -0.0001210800000000, -0.0000699100000000, 0.0042494500000000 ] - [ 0.0005819500000000, 0.0008331000000000, 0.0014363500000000 ] - [ 0.0000372600000000, -0.0000215100000000, 0.0042101400000000 ] - [ -0.0000102200000000, -0.0000084400000000, 0.0041684100000000 ] - [ 0.0000000000000000, -0.0000174700000000, 0.0041870800000000 ] - [ 0.0000102200000000, -0.0000084400000000, 0.0041684100000000 ] - [ -0.0000372600000000, -0.0000215100000000, 0.0042101400000000 ] - [ 0.0000000000000000, 0.0000430200000000, 0.0042101400000000 ] - [ 0.0000433000000000, 0.0000250000000000, 0.0040598000000000 ] - [ 0.0000253000000000, 0.0000057000000000, 0.0041699000000000 ] - [ -0.0000253000000000, 0.0000057000000000, 0.0041699000000000 ] - [ -0.0000433000000000, 0.0000250000000000, 0.0040598000000000 ] - [ 0.0000124200000000, -0.0000046300000000, 0.0041684100000000 ] - [ -0.0000124200000000, -0.0000046300000000, 0.0041684100000000 ] - [ 0.0000175900000000, 0.0000190700000000, 0.0041699000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041603800000000 ] - [ -0.0000175900000000, 0.0000190700000000, 0.0041699000000000 ] - [ 0.0000151300000000, 0.0000087400000000, 0.0041870800000000 ] - [ 0.0000000000000000, 0.0000149200000000, 0.0041665300000000 ] - [ -0.0000151300000000, 0.0000087400000000, 0.0041870800000000 ] - [ -0.0000077200000000, -0.0000247600000000, 0.0041699000000000 ] - [ 0.0000077200000000, -0.0000247600000000, 0.0041699000000000 ] - [ 0.0000022000000000, 0.0000130700000000, 0.0041684100000000 ] - [ 0.0000129200000000, -0.0000074600000000, 0.0041665300000000 ] - [ -0.0000129200000000, -0.0000074600000000, 0.0041665300000000 ] - [ -0.0000022000000000, 0.0000130700000000, 0.0041684100000000 ] - [ 0.0000000000000000, -0.0000500000000000, 0.0040598000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0102101500000000 ] - [ 0.0015035700000000, 0.0012441300000000, -0.0037524900000000 ] - [ 0.0000244800000000, 0.0000007900000000, -0.0041131900000000 ] - [ -0.0000244800000000, 0.0000007900000000, -0.0041131900000000 ] - [ -0.0015035700000000, 0.0012441300000000, -0.0037524900000000 ] - [ -0.0018292300000000, 0.0006800700000000, -0.0037524900000000 ] - [ 0.0018292300000000, 0.0006800700000000, -0.0037524900000000 ] - [ 0.0000249600000000, 0.0000144100000000, -0.0044765000000000 ] - [ 0.0000000000000000, 0.0000458500000000, -0.0041021600000000 ] - [ -0.0000249600000000, 0.0000144100000000, -0.0044765000000000 ] - [ -0.0000129300000000, 0.0000208100000000, -0.0041131900000000 ] - [ 0.0000000000000000, 0.0002108500000000, -0.0044808500000000 ] - [ 0.0000129300000000, 0.0000208100000000, -0.0041131900000000 ] - [ 0.0000397100000000, -0.0000229200000000, -0.0041021600000000 ] - [ -0.0000397100000000, -0.0000229200000000, -0.0041021600000000 ] - [ 0.0000115500000000, -0.0000216000000000, -0.0041131900000000 ] - [ 0.0000610700000000, 0.0000352600000000, -0.0041044600000000 ] - [ -0.0000610700000000, 0.0000352600000000, -0.0041044600000000 ] - [ -0.0000115500000000, -0.0000216000000000, -0.0041131900000000 ] - [ 0.0000000000000000, -0.0000288200000000, -0.0044765000000000 ] - [ -0.0003256600000000, -0.0019241900000000, -0.0037524900000000 ] - [ 0.0001826100000000, -0.0001054300000000, -0.0044808500000000 ] - [ 0.0000000000000000, -0.0000705200000000, -0.0041044600000000 ] - [ -0.0001826100000000, -0.0001054300000000, -0.0044808500000000 ] - [ 0.0003256600000000, -0.0019241900000000, -0.0037524900000000 ] - [ -0.0005532200000000, 0.0003194000000000, -0.0037402600000000 ] - [ 0.0000061900000000, -0.0000215800000000, -0.0041744600000000 ] - [ 0.0000000000000000, -0.0000188900000000, -0.0041705500000000 ] - [ -0.0000061900000000, -0.0000215800000000, -0.0041744600000000 ] - [ 0.0005532200000000, 0.0003194000000000, -0.0037402600000000 ] - [ 0.0000000000000000, -0.0006388000000000, -0.0037402600000000 ] - [ -0.0000804900000000, -0.0000464700000000, -0.0042803400000000 ] - [ 0.0000147900000000, 0.0000029400000000, -0.0041871200000000 ] - [ -0.0000147900000000, 0.0000029400000000, -0.0041871200000000 ] - [ 0.0000804900000000, -0.0000464700000000, -0.0042803400000000 ] - [ 0.0000155900000000, 0.0000161500000000, -0.0041744600000000 ] - [ -0.0000155900000000, 0.0000161500000000, -0.0041744600000000 ] - [ 0.0000099400000000, 0.0000113400000000, -0.0041871200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040870000000000 ] - [ -0.0000099400000000, 0.0000113400000000, -0.0041871200000000 ] - [ 0.0000163600000000, 0.0000094500000000, -0.0041705500000000 ] - [ 0.0000000000000000, 0.0000063300000000, -0.0041556600000000 ] - [ -0.0000163600000000, 0.0000094500000000, -0.0041705500000000 ] - [ -0.0000048500000000, -0.0000142800000000, -0.0041871200000000 ] - [ 0.0000048500000000, -0.0000142800000000, -0.0041871200000000 ] - [ 0.0000217900000000, 0.0000054300000000, -0.0041744600000000 ] - [ 0.0000054800000000, -0.0000031600000000, -0.0041556600000000 ] - [ -0.0000054800000000, -0.0000031600000000, -0.0041556600000000 ] - [ -0.0000217900000000, 0.0000054300000000, -0.0041744600000000 ] - [ 0.0000000000000000, 0.0000929400000000, -0.0042803400000000 ] - [ 0.0337209700000000, -0.0194688100000000, 0.0459715200000000 ] - [ -0.0007783400000000, 0.0002985400000000, 0.0006217000000000 ] - [ 0.0000000000000000, 0.0000832000000000, -0.0001742800000000 ] - [ 0.0007783400000000, 0.0002985400000000, 0.0006217000000000 ] - [ -0.0337209700000000, -0.0194688100000000, 0.0459715200000000 ] - [ 0.0000000000000000, 0.0389376200000000, 0.0459715200000000 ] - [ 0.0012646200000000, 0.0007301300000000, 0.0022457800000000 ] - [ 0.0000137700000000, -0.0000112500000000, -0.0000014400000000 ] - [ -0.0000137700000000, -0.0000112500000000, -0.0000014400000000 ] - [ -0.0012646200000000, 0.0007301300000000, 0.0022457800000000 ] - [ 0.0001306300000000, -0.0008233300000000, 0.0006217000000000 ] - [ -0.0001306300000000, -0.0008233300000000, 0.0006217000000000 ] - [ -0.0000028600000000, 0.0000175500000000, -0.0000014400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000336500000000 ] - [ 0.0000028600000000, 0.0000175500000000, -0.0000014400000000 ] - [ -0.0000720600000000, -0.0000416000000000, -0.0001742800000000 ] - [ 0.0000000000000000, 0.0000767600000000, 0.0000735200000000 ] - [ 0.0000720600000000, -0.0000416000000000, -0.0001742800000000 ] - [ -0.0000166300000000, -0.0000063000000000, -0.0000014400000000 ] - [ 0.0000166300000000, -0.0000063000000000, -0.0000014400000000 ] - [ -0.0006477100000000, 0.0005247900000000, 0.0006217000000000 ] - [ 0.0000664800000000, -0.0000383800000000, 0.0000735200000000 ] - [ -0.0000664800000000, -0.0000383800000000, 0.0000735200000000 ] - [ 0.0006477100000000, 0.0005247900000000, 0.0006217000000000 ] - [ 0.0000000000000000, -0.0014602600000000, 0.0022457800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005104900000000 ] - [ -0.0000663400000000, -0.0000974900000000, 0.0001204900000000 ] - [ -0.0000077200000000, 0.0000096300000000, -0.0000077300000000 ] - [ 0.0000077200000000, 0.0000096300000000, -0.0000077300000000 ] - [ 0.0000663400000000, -0.0000974900000000, 0.0001204900000000 ] - [ 0.0001176000000000, -0.0000087100000000, 0.0001204900000000 ] - [ -0.0001176000000000, -0.0000087100000000, 0.0001204900000000 ] - [ -0.0000222600000000, -0.0000128500000000, 0.0000267200000000 ] - [ 0.0000000000000000, 0.0000133600000000, -0.0000219100000000 ] - [ 0.0000222600000000, -0.0000128500000000, 0.0000267200000000 ] - [ -0.0000044800000000, -0.0000115000000000, -0.0000077300000000 ] - [ 0.0000000000000000, 0.0000721900000000, -0.0000616900000000 ] - [ 0.0000044800000000, -0.0000115000000000, -0.0000077300000000 ] - [ 0.0000115700000000, -0.0000066800000000, -0.0000219100000000 ] - [ -0.0000115700000000, -0.0000066800000000, -0.0000219100000000 ] - [ -0.0000122000000000, 0.0000018700000000, -0.0000077300000000 ] - [ 0.0000139000000000, 0.0000080200000000, -0.0000115500000000 ] - [ -0.0000139000000000, 0.0000080200000000, -0.0000115500000000 ] - [ 0.0000122000000000, 0.0000018700000000, -0.0000077300000000 ] - [ 0.0000000000000000, 0.0000257000000000, 0.0000267200000000 ] - [ 0.0000512600000000, 0.0001062000000000, 0.0001204900000000 ] - [ 0.0000625200000000, -0.0000360900000000, -0.0000616900000000 ] - [ 0.0000000000000000, -0.0000160500000000, -0.0000115500000000 ] - [ -0.0000625200000000, -0.0000360900000000, -0.0000616900000000 ] - [ -0.0000512600000000, 0.0001062000000000, 0.0001204900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1473077000000000 ] - [ 0.0009824500000000, -0.0000948800000000, 0.0068622300000000 ] - [ -0.0001291100000000, 0.0000749000000000, 0.0043326200000000 ] - [ 0.0001291100000000, 0.0000749000000000, 0.0043326200000000 ] - [ -0.0009824500000000, -0.0000948800000000, 0.0068622300000000 ] - [ -0.0004090600000000, 0.0008982700000000, 0.0068622300000000 ] - [ 0.0004090600000000, 0.0008982700000000, 0.0068622300000000 ] - [ -0.0000239600000000, -0.0000138300000000, 0.0040738300000000 ] - [ 0.0000000000000000, 0.0000116000000000, 0.0043628600000000 ] - [ 0.0000239600000000, -0.0000138300000000, 0.0040738300000000 ] - [ -0.0000003100000000, -0.0001492700000000, 0.0043326200000000 ] - [ 0.0000000000000000, -0.0001468500000000, 0.0040765900000000 ] - [ 0.0000003100000000, -0.0001492700000000, 0.0043326200000000 ] - [ 0.0000100500000000, -0.0000058000000000, 0.0043628600000000 ] - [ -0.0000100500000000, -0.0000058000000000, 0.0043628600000000 ] - [ -0.0001294200000000, 0.0000743600000000, 0.0043326200000000 ] - [ -0.0000780000000000, -0.0000450300000000, 0.0043640800000000 ] - [ 0.0000780000000000, -0.0000450300000000, 0.0043640800000000 ] - [ 0.0001294200000000, 0.0000743600000000, 0.0043326200000000 ] - [ 0.0000000000000000, 0.0000276700000000, 0.0040738300000000 ] - [ 0.0005734000000000, -0.0008033900000000, 0.0068622300000000 ] - [ -0.0001271800000000, 0.0000734200000000, 0.0040765900000000 ] - [ 0.0000000000000000, 0.0000900700000000, 0.0043640800000000 ] - [ 0.0001271800000000, 0.0000734200000000, 0.0040765900000000 ] - [ -0.0005734000000000, -0.0008033900000000, 0.0068622300000000 ] - [ -0.0000288400000000, 0.0000166500000000, 0.0041169600000000 ] - [ 0.0000232100000000, -0.0000070500000000, 0.0041569400000000 ] - [ 0.0000000000000000, -0.0000047600000000, 0.0041357900000000 ] - [ -0.0000232100000000, -0.0000070500000000, 0.0041569400000000 ] - [ 0.0000288400000000, 0.0000166500000000, 0.0041169600000000 ] - [ 0.0000000000000000, -0.0000333000000000, 0.0041169600000000 ] - [ -0.0000407900000000, -0.0000235500000000, 0.0042682700000000 ] - [ -0.0000261700000000, -0.0000191700000000, 0.0041562300000000 ] - [ 0.0000261700000000, -0.0000191700000000, 0.0041562300000000 ] - [ 0.0000407900000000, -0.0000235500000000, 0.0042682700000000 ] - [ -0.0000055000000000, 0.0000236300000000, 0.0041569400000000 ] - [ 0.0000055000000000, 0.0000236300000000, 0.0041569400000000 ] - [ -0.0000296900000000, -0.0000130800000000, 0.0041562300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041672300000000 ] - [ 0.0000296900000000, -0.0000130800000000, 0.0041562300000000 ] - [ 0.0000041300000000, 0.0000023800000000, 0.0041357900000000 ] - [ 0.0000000000000000, -0.0000009100000000, 0.0041542000000000 ] - [ -0.0000041300000000, 0.0000023800000000, 0.0041357900000000 ] - [ -0.0000035100000000, 0.0000322500000000, 0.0041562300000000 ] - [ 0.0000035100000000, 0.0000322500000000, 0.0041562300000000 ] - [ 0.0000177200000000, -0.0000165800000000, 0.0041569400000000 ] - [ -0.0000007800000000, 0.0000004500000000, 0.0041542000000000 ] - [ 0.0000007800000000, 0.0000004500000000, 0.0041542000000000 ] - [ -0.0000177200000000, -0.0000165800000000, 0.0041569400000000 ] - [ 0.0000000000000000, 0.0000471000000000, 0.0042682700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0182224800000000 ] - [ -0.0015042000000000, -0.0012516500000000, -0.0045757900000000 ] - [ -0.0000167300000000, 0.0000191700000000, -0.0042083000000000 ] - [ 0.0000167300000000, 0.0000191700000000, -0.0042083000000000 ] - [ 0.0015042000000000, -0.0012516500000000, -0.0045757900000000 ] - [ 0.0018360600000000, -0.0006768500000000, -0.0045757900000000 ] - [ -0.0018360600000000, -0.0006768500000000, -0.0045757900000000 ] - [ 0.0000008000000000, 0.0000004600000000, -0.0038441200000000 ] - [ 0.0000000000000000, -0.0000322000000000, -0.0042189000000000 ] - [ -0.0000008000000000, 0.0000004600000000, -0.0038441200000000 ] - [ -0.0000082400000000, -0.0000240800000000, -0.0042083000000000 ] - [ 0.0000000000000000, -0.0002119500000000, -0.0038488100000000 ] - [ 0.0000082400000000, -0.0000240800000000, -0.0042083000000000 ] - [ -0.0000278900000000, 0.0000161000000000, -0.0042189000000000 ] - [ 0.0000278900000000, 0.0000161000000000, -0.0042189000000000 ] - [ -0.0000249700000000, 0.0000049000000000, -0.0042083000000000 ] - [ -0.0000697200000000, -0.0000402500000000, -0.0042218600000000 ] - [ 0.0000697200000000, -0.0000402500000000, -0.0042218600000000 ] - [ 0.0000249700000000, 0.0000049000000000, -0.0042083000000000 ] - [ 0.0000000000000000, -0.0000009300000000, -0.0038441200000000 ] - [ 0.0003318700000000, 0.0019285000000000, -0.0045757900000000 ] - [ -0.0001835500000000, 0.0001059700000000, -0.0038488100000000 ] - [ 0.0000000000000000, 0.0000805100000000, -0.0042218600000000 ] - [ 0.0001835500000000, 0.0001059700000000, -0.0038488100000000 ] - [ -0.0003318700000000, 0.0019285000000000, -0.0045757900000000 ] - [ 0.0005743600000000, -0.0003316000000000, -0.0045951700000000 ] - [ 0.0000058200000000, 0.0000061200000000, -0.0041495500000000 ] - [ 0.0000000000000000, -0.0000030500000000, -0.0041516200000000 ] - [ -0.0000058200000000, 0.0000061200000000, -0.0041495500000000 ] - [ -0.0005743600000000, -0.0003316000000000, -0.0045951700000000 ] - [ 0.0000000000000000, 0.0006632100000000, -0.0045951700000000 ] - [ 0.0000829200000000, 0.0000478800000000, -0.0040442500000000 ] - [ -0.0000154000000000, -0.0000163600000000, -0.0041384200000000 ] - [ 0.0000154000000000, -0.0000163600000000, -0.0041384200000000 ] - [ -0.0000829200000000, 0.0000478800000000, -0.0040442500000000 ] - [ -0.0000082100000000, 0.0000019800000000, -0.0041495500000000 ] - [ 0.0000082100000000, 0.0000019800000000, -0.0041495500000000 ] - [ -0.0000218600000000, -0.0000051600000000, -0.0041384200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042400800000000 ] - [ 0.0000218600000000, -0.0000051600000000, -0.0041384200000000 ] - [ 0.0000026400000000, 0.0000015200000000, -0.0041516200000000 ] - [ 0.0000000000000000, 0.0000069200000000, -0.0041643500000000 ] - [ -0.0000026400000000, 0.0000015200000000, -0.0041516200000000 ] - [ -0.0000064600000000, 0.0000215200000000, -0.0041384200000000 ] - [ 0.0000064600000000, 0.0000215200000000, -0.0041384200000000 ] - [ -0.0000023900000000, -0.0000081000000000, -0.0041495500000000 ] - [ 0.0000059900000000, -0.0000034600000000, -0.0041643500000000 ] - [ -0.0000059900000000, -0.0000034600000000, -0.0041643500000000 ] - [ 0.0000023900000000, -0.0000081000000000, -0.0041495500000000 ] - [ 0.0000000000000000, -0.0000957500000000, -0.0040442500000000 ] - [ -0.0325831800000000, 0.0188119100000000, -0.0449742500000000 ] - [ 0.0008188400000000, -0.0002952600000000, -0.0006155800000000 ] - [ 0.0000000000000000, -0.0000915700000000, 0.0001779500000000 ] - [ -0.0008188400000000, -0.0002952600000000, -0.0006155800000000 ] - [ 0.0325831800000000, 0.0188119100000000, -0.0449742500000000 ] - [ 0.0000000000000000, -0.0376238200000000, -0.0449742500000000 ] - [ -0.0012927800000000, -0.0007463900000000, -0.0022462600000000 ] - [ -0.0000183400000000, -0.0000013500000000, 0.0000015700000000 ] - [ 0.0000183400000000, -0.0000013500000000, 0.0000015700000000 ] - [ 0.0012927800000000, -0.0007463900000000, -0.0022462600000000 ] - [ -0.0001537200000000, 0.0008567600000000, -0.0006155800000000 ] - [ 0.0001537200000000, 0.0008567600000000, -0.0006155800000000 ] - [ -0.0000103300000000, -0.0000152100000000, 0.0000015700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000327400000000 ] - [ 0.0000103300000000, -0.0000152100000000, 0.0000015700000000 ] - [ 0.0000793000000000, 0.0000457800000000, 0.0001779500000000 ] - [ 0.0000000000000000, -0.0000692700000000, -0.0000693800000000 ] - [ -0.0000793000000000, 0.0000457800000000, 0.0001779500000000 ] - [ 0.0000080100000000, 0.0000165600000000, 0.0000015700000000 ] - [ -0.0000080100000000, 0.0000165600000000, 0.0000015700000000 ] - [ 0.0006651200000000, -0.0005615000000000, -0.0006155800000000 ] - [ -0.0000599900000000, 0.0000346300000000, -0.0000693800000000 ] - [ 0.0000599900000000, 0.0000346300000000, -0.0000693800000000 ] - [ -0.0006651200000000, -0.0005615000000000, -0.0006155800000000 ] - [ 0.0000000000000000, 0.0014927700000000, -0.0022462600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005147700000000 ] - [ 0.0000764500000000, 0.0000968800000000, -0.0001222800000000 ] - [ 0.0000099900000000, -0.0000018300000000, 0.0000079200000000 ] - [ -0.0000099900000000, -0.0000018300000000, 0.0000079200000000 ] - [ -0.0000764500000000, 0.0000968800000000, -0.0001222800000000 ] - [ -0.0001221300000000, 0.0000177700000000, -0.0001222800000000 ] - [ 0.0001221300000000, 0.0000177700000000, -0.0001222800000000 ] - [ 0.0000291700000000, 0.0000168400000000, -0.0000268800000000 ] - [ 0.0000000000000000, -0.0000074000000000, 0.0000217300000000 ] - [ -0.0000291700000000, 0.0000168400000000, -0.0000268800000000 ] - [ -0.0000034100000000, 0.0000095600000000, 0.0000079200000000 ] - [ 0.0000000000000000, -0.0000766500000000, 0.0000613100000000 ] - [ 0.0000034100000000, 0.0000095600000000, 0.0000079200000000 ] - [ -0.0000064000000000, 0.0000037000000000, 0.0000217300000000 ] - [ 0.0000064000000000, 0.0000037000000000, 0.0000217300000000 ] - [ 0.0000065700000000, -0.0000077300000000, 0.0000079200000000 ] - [ -0.0000227200000000, -0.0000131200000000, 0.0000122900000000 ] - [ 0.0000227200000000, -0.0000131200000000, 0.0000122900000000 ] - [ -0.0000065700000000, -0.0000077300000000, 0.0000079200000000 ] - [ 0.0000000000000000, -0.0000336800000000, -0.0000268800000000 ] - [ -0.0000456800000000, -0.0001146500000000, -0.0001222800000000 ] - [ -0.0000663800000000, 0.0000383200000000, 0.0000613100000000 ] - [ 0.0000000000000000, 0.0000262300000000, 0.0000122900000000 ] - [ 0.0000663800000000, 0.0000383200000000, 0.0000613100000000 ] - [ 0.0000456800000000, -0.0001146500000000, -0.0001222800000000 ]- atom: 101 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0404074000000000, -0.0169292400000000, 0.0367677500000000 ] - [ 0.0412316000000000, 0.0174615900000000, -0.0295379200000000 ] - [ 0.0005662700000000, -0.0012173500000000, 0.0049512100000000 ] - [ 0.0002889600000000, 0.0000106500000000, 0.0041609800000000 ] - [ 0.0005462400000000, 0.0012304800000000, 0.0033550400000000 ] - [ 0.0000302100000000, -0.0007669800000000, 0.0035057800000000 ] - [ -0.0036727900000000, -0.0000157800000000, 0.0041582600000000 ] - [ 0.0000502000000000, 0.0007610500000000, 0.0048169200000000 ] - [ -0.0001262300000000, -0.0000597200000000, 0.0040936400000000 ] - [ -0.0001381700000000, 0.0000590100000000, 0.0042218700000000 ] - [ 0.0000485400000000, -0.0001420800000000, 0.0040864600000000 ] - [ -0.0000347400000000, 0.0000140800000000, 0.0041748800000000 ] - [ -0.0000224800000000, -0.0000220900000000, 0.0041493000000000 ] - [ 0.0000655000000000, 0.0001256200000000, 0.0042353900000000 ] - [ -0.0000293100000000, -0.0000117100000000, 0.0041569500000000 ] - [ 0.0006901900000000, 0.0005400100000000, 0.0043128400000000 ] - [ -0.0001768000000000, 0.0000205700000000, 0.0041588900000000 ] - [ -0.0000342000000000, 0.0000022900000000, 0.0041629600000000 ] - [ -0.0001686500000000, -0.0000293300000000, 0.0041651800000000 ] - [ 0.0007029700000000, -0.0005540900000000, 0.0040276100000000 ] - [ 0.0110389800000000, -0.0001091700000000, 0.0040704800000000 ] - [ 0.0011293700000000, -0.0027816100000000, 0.0028712900000000 ] - [ -0.0001343800000000, 0.0001324000000000, 0.0041457800000000 ] - [ -0.0001414800000000, -0.0001101600000000, 0.0041778400000000 ] - [ 0.0011367900000000, 0.0027676100000000, 0.0054296500000000 ] - [ 0.0000752200000000, 0.0000023200000000, 0.0041613600000000 ] - [ -0.0000155500000000, -0.0000178700000000, 0.0042318900000000 ] - [ 0.0000052600000000, -0.0000269000000000, 0.0041693300000000 ] - [ 0.0000018000000000, 0.0000093800000000, 0.0041524500000000 ] - [ -0.0000221000000000, 0.0000146200000000, 0.0040899500000000 ] - [ 0.0000164500000000, 0.0000539900000000, 0.0040414900000000 ] - [ 0.0000127000000000, -0.0000368500000000, 0.0042814500000000 ] - [ -0.0000130600000000, -0.0000036800000000, 0.0041877900000000 ] - [ 0.0000212600000000, -0.0000021600000000, 0.0041627200000000 ] - [ -0.0000054600000000, 0.0000085100000000, 0.0041353100000000 ] - [ 0.0000036100000000, -0.0000035000000000, 0.0041604000000000 ] - [ -0.0000390600000000, 0.0000098600000000, 0.0041596700000000 ] - [ -0.0000129900000000, 0.0000197500000000, 0.0041598100000000 ] - [ -0.0000153600000000, 0.0000235400000000, 0.0041541100000000 ] - [ -0.0000050900000000, -0.0000127900000000, 0.0041700000000000 ] - [ 0.0000147300000000, 0.0000084700000000, 0.0041692900000000 ] - [ -0.0000149200000000, 0.0000139700000000, 0.0041398300000000 ] - [ -0.0000266600000000, -0.0000133800000000, 0.0041774500000000 ] - [ -0.0000045300000000, -0.0000072200000000, 0.0041516600000000 ] - [ 0.0000013900000000, 0.0000006900000000, 0.0041608000000000 ] - [ 0.0000554100000000, 0.0000097700000000, 0.0041111100000000 ] - [ -0.0000198100000000, -0.0000145300000000, 0.0040955500000000 ] - [ -0.0000443500000000, -0.0000097100000000, 0.0041600500000000 ] - [ -0.0000340200000000, -0.0000003100000000, 0.0042257600000000 ] - [ 0.0000472100000000, -0.0000187900000000, 0.0042089700000000 ] - [ 0.0404074000000000, -0.0169292400000000, -0.0367677500000000 ] - [ 0.0412316000000000, 0.0174615900000000, 0.0295379200000000 ] - [ 0.0005662700000000, -0.0012173500000000, -0.0049512100000000 ] - [ 0.0002889600000000, 0.0000106500000000, -0.0041609800000000 ] - [ 0.0005462400000000, 0.0012304800000000, -0.0033550400000000 ] - [ 0.0000302100000000, -0.0007669800000000, -0.0035057800000000 ] - [ -0.0036727900000000, -0.0000157800000000, -0.0041582600000000 ] - [ 0.0000502000000000, 0.0007610500000000, -0.0048169200000000 ] - [ -0.0001262300000000, -0.0000597200000000, -0.0040936400000000 ] - [ -0.0001381700000000, 0.0000590100000000, -0.0042218700000000 ] - [ 0.0000485400000000, -0.0001420800000000, -0.0040864600000000 ] - [ -0.0000347400000000, 0.0000140800000000, -0.0041748800000000 ] - [ -0.0000224800000000, -0.0000220900000000, -0.0041493000000000 ] - [ 0.0000655000000000, 0.0001256200000000, -0.0042353900000000 ] - [ -0.0000293100000000, -0.0000117100000000, -0.0041569500000000 ] - [ 0.0006901900000000, 0.0005400100000000, -0.0043128400000000 ] - [ -0.0001768000000000, 0.0000205700000000, -0.0041588900000000 ] - [ -0.0000342000000000, 0.0000022900000000, -0.0041629600000000 ] - [ -0.0001686500000000, -0.0000293300000000, -0.0041651800000000 ] - [ 0.0007029700000000, -0.0005540900000000, -0.0040276100000000 ] - [ 0.0110389800000000, -0.0001091700000000, -0.0040704800000000 ] - [ 0.0011293700000000, -0.0027816100000000, -0.0028712900000000 ] - [ -0.0001343800000000, 0.0001324000000000, -0.0041457800000000 ] - [ -0.0001414800000000, -0.0001101600000000, -0.0041778400000000 ] - [ 0.0011367900000000, 0.0027676100000000, -0.0054296500000000 ] - [ 0.0000752200000000, 0.0000023200000000, -0.0041613600000000 ] - [ -0.0000155500000000, -0.0000178700000000, -0.0042318900000000 ] - [ 0.0000052600000000, -0.0000269000000000, -0.0041693300000000 ] - [ 0.0000018000000000, 0.0000093800000000, -0.0041524500000000 ] - [ -0.0000221000000000, 0.0000146200000000, -0.0040899500000000 ] - [ 0.0000164500000000, 0.0000539900000000, -0.0040414900000000 ] - [ 0.0000127000000000, -0.0000368500000000, -0.0042814500000000 ] - [ -0.0000130600000000, -0.0000036800000000, -0.0041877900000000 ] - [ 0.0000212600000000, -0.0000021600000000, -0.0041627200000000 ] - [ -0.0000054600000000, 0.0000085100000000, -0.0041353100000000 ] - [ 0.0000036100000000, -0.0000035000000000, -0.0041604000000000 ] - [ -0.0000390600000000, 0.0000098600000000, -0.0041596700000000 ] - [ -0.0000129900000000, 0.0000197500000000, -0.0041598100000000 ] - [ -0.0000153600000000, 0.0000235400000000, -0.0041541100000000 ] - [ -0.0000050900000000, -0.0000127900000000, -0.0041700000000000 ] - [ 0.0000147300000000, 0.0000084700000000, -0.0041692900000000 ] - [ -0.0000149200000000, 0.0000139700000000, -0.0041398300000000 ] - [ -0.0000266600000000, -0.0000133800000000, -0.0041774500000000 ] - [ -0.0000045300000000, -0.0000072200000000, -0.0041516600000000 ] - [ 0.0000013900000000, 0.0000006900000000, -0.0041608000000000 ] - [ 0.0000554100000000, 0.0000097700000000, -0.0041111100000000 ] - [ -0.0000198100000000, -0.0000145300000000, -0.0040955500000000 ] - [ -0.0000443500000000, -0.0000097100000000, -0.0041600500000000 ] - [ -0.0000340200000000, -0.0000003100000000, -0.0042257600000000 ] - [ 0.0000472100000000, -0.0000187900000000, -0.0042089700000000 ] - [ -0.2175153700000000, -0.0009742100000000, 0.0000000000000000 ] - [ 0.0027988200000000, 0.0099586700000000, 0.0000000000000000 ] - [ 0.0018768600000000, -0.0003533400000000, 0.0000000000000000 ] - [ 0.0018299800000000, 0.0003384700000000, 0.0000000000000000 ] - [ 0.0022400500000000, -0.0097329200000000, 0.0000000000000000 ] - [ 0.0033460200000000, 0.0104139300000000, 0.0000000000000000 ] - [ 0.0034859400000000, -0.0103214400000000, 0.0000000000000000 ] - [ 0.0007847400000000, -0.0004921500000000, 0.0000000000000000 ] - [ -0.0001191400000000, -0.0000069200000000, 0.0000000000000000 ] - [ 0.0007979200000000, 0.0004738200000000, 0.0000000000000000 ] - [ 0.0003405000000000, -0.0012076600000000, 0.0000000000000000 ] - [ 0.0016236300000000, -0.0000125600000000, 0.0000000000000000 ] - [ 0.0003390100000000, 0.0012229600000000, 0.0000000000000000 ] - [ 0.0000644000000000, -0.0001013700000000, 0.0000000000000000 ] - [ 0.0000742800000000, 0.0001163300000000, 0.0000000000000000 ] - [ 0.0003514000000000, -0.0005356500000000, 0.0000000000000000 ] - [ 0.0000668800000000, 0.0001090700000000, 0.0000000000000000 ] - [ 0.0000605200000000, -0.0001136100000000, 0.0000000000000000 ] - [ 0.0003352500000000, 0.0005235300000000, 0.0000000000000000 ] - [ 0.0016278600000000, 0.0000024900000000, 0.0000000000000000 ] - [ 0.0034192800000000, -0.0093634000000000, 0.0000000000000000 ] - [ 0.0007870400000000, 0.0004856700000000, 0.0000000000000000 ] - [ -0.0001292500000000, -0.0000028600000000, 0.0000000000000000 ] - [ 0.0008000200000000, -0.0004724500000000, 0.0000000000000000 ] - [ 0.0034162100000000, 0.0092911500000000, 0.0000000000000000 ] - [ 0.0001125300000000, 0.0001055200000000, 0.0000000000000000 ] - [ 0.0001198600000000, -0.0000911100000000, 0.0000000000000000 ] - [ 0.0000384800000000, -0.0000042300000000, 0.0000000000000000 ] - [ -0.0000326700000000, 0.0000032400000000, 0.0000000000000000 ] - [ 0.0000308400000000, 0.0000102700000000, 0.0000000000000000 ] - [ 0.0000524800000000, 0.0000187200000000, 0.0000000000000000 ] - [ -0.0002620700000000, 0.0000010000000000, 0.0000000000000000 ] - [ 0.0000604400000000, -0.0000195900000000, 0.0000000000000000 ] - [ 0.0000561800000000, 0.0000360700000000, 0.0000000000000000 ] - [ 0.0000510700000000, -0.0000363200000000, 0.0000000000000000 ] - [ 0.0000412300000000, 0.0000414500000000, 0.0000000000000000 ] - [ 0.0000158400000000, 0.0000142900000000, 0.0000000000000000 ] - [ 0.0000219400000000, -0.0000280900000000, 0.0000000000000000 ] - [ 0.0000502100000000, -0.0000494200000000, 0.0000000000000000 ] - [ -0.0000090300000000, -0.0000039800000000, 0.0000000000000000 ] - [ 0.0000679500000000, 0.0000087600000000, 0.0000000000000000 ] - [ 0.0000194600000000, 0.0000205700000000, 0.0000000000000000 ] - [ 0.0000185200000000, 0.0000036600000000, 0.0000000000000000 ] - [ 0.0000272300000000, -0.0000196800000000, 0.0000000000000000 ] - [ 0.0000693000000000, -0.0000170500000000, 0.0000000000000000 ] - [ 0.0002865000000000, -0.0000083300000000, 0.0000000000000000 ] - [ 0.0000128100000000, -0.0001596400000000, 0.0000000000000000 ] - [ -0.0000137000000000, 0.0000005700000000, 0.0000000000000000 ] - [ -0.0000154500000000, 0.0000076700000000, 0.0000000000000000 ] - [ 0.0000050400000000, 0.0001535800000000, 0.0000000000000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0310164000000000, -0.0179073300000000, 0.0491263300000000 ] - [ -0.0310164000000000, -0.0179073300000000, 0.0491263300000000 ] - [ -0.0005309400000000, 0.0001510400000000, 0.0047738900000000 ] - [ 0.0000000000000000, 0.0000984100000000, 0.0039828700000000 ] - [ 0.0005309400000000, 0.0001510400000000, 0.0047738900000000 ] - [ 0.0001346700000000, -0.0005353200000000, 0.0047738900000000 ] - [ 0.0000000000000000, -0.0016593100000000, 0.0064036700000000 ] - [ -0.0001346700000000, -0.0005353200000000, 0.0047738900000000 ] - [ 0.0001528000000000, 0.0000882200000000, 0.0042309700000000 ] - [ -0.0001528000000000, 0.0000882200000000, 0.0042309700000000 ] - [ -0.0000852200000000, -0.0000492000000000, 0.0039828700000000 ] - [ 0.0001364200000000, -0.0001140400000000, 0.0041554300000000 ] - [ -0.0001364200000000, -0.0001140400000000, 0.0041554300000000 ] - [ 0.0000852200000000, -0.0000492000000000, 0.0039828700000000 ] - [ 0.0000000000000000, -0.0001764400000000, 0.0042309700000000 ] - [ -0.0003962700000000, 0.0003842900000000, 0.0047738900000000 ] - [ -0.0000305500000000, 0.0001751600000000, 0.0041554300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041914000000000 ] - [ 0.0000305500000000, 0.0001751600000000, 0.0041554300000000 ] - [ 0.0003962700000000, 0.0003842900000000, 0.0047738900000000 ] - [ 0.0000000000000000, 0.0358146600000000, 0.0491263300000000 ] - [ -0.0014370000000000, 0.0008296500000000, 0.0064036700000000 ] - [ -0.0001669700000000, -0.0000611200000000, 0.0041554300000000 ] - [ 0.0001669700000000, -0.0000611200000000, 0.0041554300000000 ] - [ 0.0014370000000000, 0.0008296500000000, 0.0064036700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036528700000000 ] - [ 0.0000275300000000, -0.0000783500000000, 0.0042823000000000 ] - [ -0.0000021100000000, -0.0000181500000000, 0.0041521200000000 ] - [ 0.0000021100000000, -0.0000181500000000, 0.0041521200000000 ] - [ -0.0000275300000000, -0.0000783500000000, 0.0042823000000000 ] - [ 0.0000540900000000, 0.0000630100000000, 0.0042823000000000 ] - [ -0.0000540900000000, 0.0000630100000000, 0.0042823000000000 ] - [ 0.0000178200000000, 0.0000102900000000, 0.0041862900000000 ] - [ 0.0000000000000000, -0.0000074900000000, 0.0041394700000000 ] - [ -0.0000178200000000, 0.0000102900000000, 0.0041862900000000 ] - [ 0.0000167700000000, 0.0000072500000000, 0.0041521200000000 ] - [ 0.0000000000000000, 0.0000104400000000, 0.0040956300000000 ] - [ -0.0000167700000000, 0.0000072500000000, 0.0041521200000000 ] - [ -0.0000064900000000, 0.0000037500000000, 0.0041394700000000 ] - [ 0.0000064900000000, 0.0000037500000000, 0.0041394700000000 ] - [ 0.0000146600000000, 0.0000109000000000, 0.0041521200000000 ] - [ 0.0000060800000000, 0.0000035100000000, 0.0041424800000000 ] - [ -0.0000060800000000, 0.0000035100000000, 0.0041424800000000 ] - [ -0.0000146600000000, 0.0000109000000000, 0.0041521200000000 ] - [ 0.0000000000000000, -0.0000205800000000, 0.0041862900000000 ] - [ 0.0000816100000000, 0.0000153400000000, 0.0042823000000000 ] - [ 0.0000090400000000, -0.0000052200000000, 0.0040956300000000 ] - [ 0.0000000000000000, -0.0000070200000000, 0.0041424800000000 ] - [ -0.0000090400000000, -0.0000052200000000, 0.0040956300000000 ] - [ -0.0000816100000000, 0.0000153400000000, 0.0042823000000000 ] - [ -0.0320686100000000, 0.0185148200000000, 0.0418215800000000 ] - [ 0.0320686100000000, 0.0185148200000000, 0.0418215800000000 ] - [ 0.0005218000000000, -0.0001300200000000, -0.0035360900000000 ] - [ 0.0000000000000000, -0.0000727100000000, -0.0043336200000000 ] - [ -0.0005218000000000, -0.0001300200000000, -0.0035360900000000 ] - [ -0.0001483000000000, 0.0005169000000000, -0.0035360900000000 ] - [ 0.0000000000000000, 0.0016806000000000, -0.0019108300000000 ] - [ 0.0001483000000000, 0.0005169000000000, -0.0035360900000000 ] - [ -0.0001422800000000, -0.0000821500000000, -0.0040862000000000 ] - [ 0.0001422800000000, -0.0000821500000000, -0.0040862000000000 ] - [ 0.0000629700000000, 0.0000363500000000, -0.0043336200000000 ] - [ -0.0001427200000000, 0.0001060300000000, -0.0041580100000000 ] - [ 0.0001427200000000, 0.0001060300000000, -0.0041580100000000 ] - [ -0.0000629700000000, 0.0000363500000000, -0.0043336200000000 ] - [ 0.0000000000000000, 0.0001642900000000, -0.0040862000000000 ] - [ 0.0003735000000000, -0.0003868800000000, -0.0035360900000000 ] - [ 0.0000204600000000, -0.0001766100000000, -0.0041580100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041236500000000 ] - [ -0.0000204600000000, -0.0001766100000000, -0.0041580100000000 ] - [ -0.0003735000000000, -0.0003868800000000, -0.0035360900000000 ] - [ 0.0000000000000000, -0.0370296400000000, 0.0418215800000000 ] - [ 0.0014554400000000, -0.0008403000000000, -0.0019108300000000 ] - [ 0.0001631800000000, 0.0000705800000000, -0.0041580100000000 ] - [ -0.0001631800000000, 0.0000705800000000, -0.0041580100000000 ] - [ -0.0014554400000000, -0.0008403000000000, -0.0019108300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046772500000000 ] - [ -0.0000215100000000, 0.0000713100000000, -0.0040384700000000 ] - [ 0.0000106300000000, 0.0000001700000000, -0.0041676300000000 ] - [ -0.0000106300000000, 0.0000001700000000, -0.0041676300000000 ] - [ 0.0000215100000000, 0.0000713100000000, -0.0040384700000000 ] - [ -0.0000510000000000, -0.0000542800000000, -0.0040384700000000 ] - [ 0.0000510000000000, -0.0000542800000000, -0.0040384700000000 ] - [ -0.0000191400000000, -0.0000110500000000, -0.0041332200000000 ] - [ 0.0000000000000000, -0.0000058000000000, -0.0041828000000000 ] - [ 0.0000191400000000, -0.0000110500000000, -0.0041332200000000 ] - [ -0.0000054600000000, 0.0000091200000000, -0.0041676300000000 ] - [ 0.0000000000000000, 0.0000079500000000, -0.0042191500000000 ] - [ 0.0000054600000000, 0.0000091200000000, -0.0041676300000000 ] - [ -0.0000050300000000, 0.0000029000000000, -0.0041828000000000 ] - [ 0.0000050300000000, 0.0000029000000000, -0.0041828000000000 ] - [ 0.0000051600000000, -0.0000092900000000, -0.0041676300000000 ] - [ -0.0000001500000000, -0.0000000900000000, -0.0041663400000000 ] - [ 0.0000001500000000, -0.0000000900000000, -0.0041663400000000 ] - [ -0.0000051600000000, -0.0000092900000000, -0.0041676300000000 ] - [ 0.0000000000000000, 0.0000221000000000, -0.0041332200000000 ] - [ -0.0000725100000000, -0.0000170200000000, -0.0040384700000000 ] - [ 0.0000068800000000, -0.0000039700000000, -0.0042191500000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0041663400000000 ] - [ -0.0000068800000000, -0.0000039700000000, -0.0042191500000000 ] - [ 0.0000725100000000, -0.0000170200000000, -0.0040384700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2669410200000000 ] - [ 0.0000726200000000, -0.0000321900000000, -0.0055402400000000 ] - [ -0.0000050300000000, 0.0000012700000000, 0.0008252400000000 ] - [ 0.0000050300000000, 0.0000012700000000, 0.0008252400000000 ] - [ -0.0000726200000000, -0.0000321900000000, -0.0055402400000000 ] - [ -0.0000084300000000, 0.0000789800000000, -0.0055402400000000 ] - [ 0.0000084300000000, 0.0000789800000000, -0.0055402400000000 ] - [ -0.0000056100000000, -0.0000032400000000, 0.0001499400000000 ] - [ 0.0000000000000000, -0.0000078700000000, -0.0000529700000000 ] - [ 0.0000056100000000, -0.0000032400000000, 0.0001499400000000 ] - [ 0.0000014200000000, -0.0000049900000000, 0.0008252400000000 ] - [ 0.0000000000000000, 0.0000048400000000, 0.0001515400000000 ] - [ -0.0000014200000000, -0.0000049900000000, 0.0008252400000000 ] - [ -0.0000068200000000, 0.0000039400000000, -0.0000529700000000 ] - [ 0.0000068200000000, 0.0000039400000000, -0.0000529700000000 ] - [ -0.0000036100000000, 0.0000037300000000, 0.0008252400000000 ] - [ 0.0000030800000000, 0.0000017800000000, -0.0000483600000000 ] - [ -0.0000030800000000, 0.0000017800000000, -0.0000483600000000 ] - [ 0.0000036100000000, 0.0000037300000000, 0.0008252400000000 ] - [ 0.0000000000000000, 0.0000064800000000, 0.0001499400000000 ] - [ 0.0000641800000000, -0.0000467900000000, -0.0055402400000000 ] - [ 0.0000041900000000, -0.0000024200000000, 0.0001515400000000 ] - [ 0.0000000000000000, -0.0000035500000000, -0.0000483600000000 ] - [ -0.0000041900000000, -0.0000024200000000, 0.0001515400000000 ] - [ -0.0000641800000000, -0.0000467900000000, -0.0055402400000000 ] - [ -0.0000079000000000, 0.0000045600000000, -0.0002494700000000 ] - [ 0.0000079000000000, 0.0000045600000000, -0.0002494700000000 ] - [ 0.0000026900000000, 0.0000047500000000, 0.0000487100000000 ] - [ 0.0000000000000000, 0.0000091600000000, 0.0000673700000000 ] - [ -0.0000026900000000, 0.0000047500000000, 0.0000487100000000 ] - [ -0.0000054600000000, -0.0000000500000000, 0.0000487100000000 ] - [ 0.0000000000000000, 0.0000013500000000, 0.0003791600000000 ] - [ 0.0000054600000000, -0.0000000500000000, 0.0000487100000000 ] - [ 0.0000029500000000, 0.0000017100000000, 0.0000589600000000 ] - [ -0.0000029500000000, 0.0000017100000000, 0.0000589600000000 ] - [ -0.0000079400000000, -0.0000045800000000, 0.0000673700000000 ] - [ -0.0000053500000000, -0.0000045600000000, 0.0000711700000000 ] - [ 0.0000053500000000, -0.0000045600000000, 0.0000711700000000 ] - [ 0.0000079400000000, -0.0000045800000000, 0.0000673700000000 ] - [ 0.0000000000000000, -0.0000034100000000, 0.0000589600000000 ] - [ -0.0000027700000000, -0.0000047000000000, 0.0000487100000000 ] - [ -0.0000066300000000, -0.0000023500000000, 0.0000711700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000272400000000 ] - [ 0.0000066300000000, -0.0000023500000000, 0.0000711700000000 ] - [ 0.0000027700000000, -0.0000047000000000, 0.0000487100000000 ] - [ 0.0000000000000000, -0.0000091200000000, -0.0002494700000000 ] - [ 0.0000011700000000, -0.0000006700000000, 0.0003791600000000 ] - [ -0.0000012800000000, 0.0000069100000000, 0.0000711700000000 ] - [ 0.0000012800000000, 0.0000069100000000, 0.0000711700000000 ] - [ -0.0000011700000000, -0.0000006700000000, 0.0003791600000000 ]