# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09c795c8-14c1-4d07-a6c2-9342569972a3/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 RbVBr3 / P6_3cm (185) / materials id 29314](https://mdr.nims.go.jp/datasets/544c4484-da70-49fc-b622-99a7d9fe5c63) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.237551990000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.618776000000000, 11.464056319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.362639480000000 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.969091750000000 ] mass: 50.941500 - symbol: V # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.469091750000000 ] mass: 50.941500 - symbol: V # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.969053120000000 ] mass: 50.941500 - symbol: V # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.469053120000000 ] mass: 50.941500 - symbol: V # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.469053120000000 ] mass: 50.941500 - symbol: V # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.969053120000000 ] mass: 50.941500 - symbol: Br # 7 coordinates: [ 0.666667790000000, 0.498693420000000, 0.219055440000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.333332210000000, 0.501306580000000, 0.719055440000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.167974370000000, 0.666667790000000, 0.719055440000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.498693420000000, 0.832025630000000, 0.719055440000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.501306580000000, 0.167974370000000, 0.219055440000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.834640970000000, 0.000000000000000, 0.719091260000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.834640970000000, 0.719091260000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.834640970000000, 0.834640970000000, 0.219091260000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.165359030000000, 0.000000000000000, 0.219091260000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.832025630000000, 0.498693420000000, 0.719055440000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.165359030000000, 0.165359030000000, 0.719091260000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.165359030000000, 0.219091260000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.167974370000000, 0.501306580000000, 0.219055440000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.498693420000000, 0.666667790000000, 0.219055440000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.333332210000000, 0.832025630000000, 0.219055440000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.666667790000000, 0.167974370000000, 0.719055440000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.501306580000000, 0.333332210000000, 0.719055440000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.832025630000000, 0.333332210000000, 0.219055440000000 ] mass: 79.904000 - symbol: Rb # 25 coordinates: [ 0.666666910000000, 0.666666910000000, 0.719065180000000 ] mass: 85.467800 - symbol: Rb # 26 coordinates: [ 0.333333090000000, 0.333333090000000, 0.219065180000000 ] mass: 85.467800 - symbol: Rb # 27 coordinates: [ 0.333333090000000, 0.000000000000000, 0.719065180000000 ] mass: 85.467800 - symbol: Rb # 28 coordinates: [ 0.000000000000000, 0.333333090000000, 0.719065180000000 ] mass: 85.467800 - symbol: Rb # 29 coordinates: [ 0.000000000000000, 0.666666910000000, 0.219065180000000 ] mass: 85.467800 - symbol: Rb # 30 coordinates: [ 0.666666910000000, 0.000000000000000, 0.219065180000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.075542668369154, 0.043614579902702, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.087229159739508, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.186475336208877 ] # c*unit_cell: lattice: - [ 13.237551990000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.618776000000000, 11.464056319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.362639480000000 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.969091750000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.469091750000000 ] mass: 50.941500 reduced_to: 2 - symbol: V # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.969053120000000 ] mass: 50.941500 reduced_to: 3 - symbol: V # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.469053120000000 ] mass: 50.941500 reduced_to: 4 - symbol: V # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.469053120000000 ] mass: 50.941500 reduced_to: 5 - symbol: V # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.969053120000000 ] mass: 50.941500 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.666667790000000, 0.498693420000000, 0.219055440000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.333332210000000, 0.501306580000000, 0.719055440000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.167974370000000, 0.666667790000000, 0.719055440000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.498693420000000, 0.832025630000000, 0.719055440000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.501306580000000, 0.167974370000000, 0.219055440000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.834640970000000, 0.000000000000000, 0.719091260000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.834640970000000, 0.719091260000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.834640970000000, 0.834640970000000, 0.219091260000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.165359030000000, 0.000000000000000, 0.219091260000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.832025630000000, 0.498693420000000, 0.719055440000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.165359030000000, 0.165359030000000, 0.719091260000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.165359030000000, 0.219091260000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.167974370000000, 0.501306580000000, 0.219055440000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.498693420000000, 0.666667790000000, 0.219055440000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.333332210000000, 0.832025630000000, 0.219055440000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.666667790000000, 0.167974370000000, 0.719055440000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.501306580000000, 0.333332210000000, 0.719055440000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.832025630000000, 0.333332210000000, 0.219055440000000 ] mass: 79.904000 reduced_to: 24 - symbol: Rb # 25 coordinates: [ 0.666666910000000, 0.666666910000000, 0.719065180000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.333333090000000, 0.333333090000000, 0.219065180000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.333333090000000, 0.000000000000000, 0.719065180000000 ] mass: 85.467800 reduced_to: 27 - symbol: Rb # 28 coordinates: [ 0.000000000000000, 0.333333090000000, 0.719065180000000 ] mass: 85.467800 reduced_to: 28 - symbol: Rb # 29 coordinates: [ 0.000000000000000, 0.666666910000000, 0.219065180000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.666666910000000, 0.000000000000000, 0.219065180000000 ] mass: 85.467800 reduced_to: 30supercell: lattice: - [ 13.237551990000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.618776000000000, 11.464056319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.725278960000001 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.484545875000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.984545875000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.234545875000000 ] mass: 50.941500 reduced_to: 3 - symbol: V # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.734545875000000 ] mass: 50.941500 reduced_to: 3 - symbol: V # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.484526560000000 ] mass: 50.941500 reduced_to: 5 - symbol: V # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.984526560000000 ] mass: 50.941500 reduced_to: 5 - symbol: V # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.234526560000000 ] mass: 50.941500 reduced_to: 7 - symbol: V # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.734526560000000 ] mass: 50.941500 reduced_to: 7 - symbol: V # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.234526560000000 ] mass: 50.941500 reduced_to: 9 - symbol: V # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.734526560000000 ] mass: 50.941500 reduced_to: 9 - symbol: V # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.484526560000000 ] mass: 50.941500 reduced_to: 11 - symbol: V # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.984526560000000 ] mass: 50.941500 reduced_to: 11 - symbol: Br # 13 coordinates: [ 0.666667790000000, 0.498693420000000, 0.109527720000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.666667790000000, 0.498693420000000, 0.609527720000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 15 coordinates: [ 0.333332210000000, 0.501306580000000, 0.359527720000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.333332210000000, 0.501306580000000, 0.859527720000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 17 coordinates: [ 0.167974370000000, 0.666667790000000, 0.359527720000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.167974370000000, 0.666667790000000, 0.859527720000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.498693420000000, 0.832025630000000, 0.359527720000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.498693420000000, 0.832025630000000, 0.859527720000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 21 coordinates: [ 0.501306580000000, 0.167974370000000, 0.109527720000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.501306580000000, 0.167974370000000, 0.609527720000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.834640970000000, 0.000000000000000, 0.359545630000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.834640970000000, 0.000000000000000, 0.859545630000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.834640970000000, 0.359545630000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.000000000000000, 0.834640970000000, 0.859545630000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.834640970000000, 0.834640970000000, 0.109545630000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.834640970000000, 0.834640970000000, 0.609545630000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 29 coordinates: [ 0.165359030000000, 0.000000000000000, 0.109545630000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.165359030000000, 0.000000000000000, 0.609545630000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.832025630000000, 0.498693420000000, 0.359527720000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.832025630000000, 0.498693420000000, 0.859527720000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 33 coordinates: [ 0.165359030000000, 0.165359030000000, 0.359545630000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.165359030000000, 0.165359030000000, 0.859545630000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.000000000000000, 0.165359030000000, 0.109545630000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.000000000000000, 0.165359030000000, 0.609545630000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 37 coordinates: [ 0.167974370000000, 0.501306580000000, 0.109527720000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.167974370000000, 0.501306580000000, 0.609527720000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.498693420000000, 0.666667790000000, 0.109527720000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.498693420000000, 0.666667790000000, 0.609527720000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 41 coordinates: [ 0.333332210000000, 0.832025630000000, 0.109527720000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.333332210000000, 0.832025630000000, 0.609527720000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.666667790000000, 0.167974370000000, 0.359527720000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.666667790000000, 0.167974370000000, 0.859527720000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 45 coordinates: [ 0.501306580000000, 0.333332210000000, 0.359527720000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.501306580000000, 0.333332210000000, 0.859527720000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.832025630000000, 0.333332210000000, 0.109527720000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.832025630000000, 0.333332210000000, 0.609527720000000 ] mass: 79.904000 reduced_to: 47 - symbol: Rb # 49 coordinates: [ 0.666666910000000, 0.666666910000000, 0.359532590000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.666666910000000, 0.666666910000000, 0.859532590000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 51 coordinates: [ 0.333333090000000, 0.333333090000000, 0.109532590000000 ] mass: 85.467800 reduced_to: 51 - symbol: Rb # 52 coordinates: [ 0.333333090000000, 0.333333090000000, 0.609532590000000 ] mass: 85.467800 reduced_to: 51 - symbol: Rb # 53 coordinates: [ 0.333333090000000, 0.000000000000000, 0.359532590000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 54 coordinates: [ 0.333333090000000, 0.000000000000000, 0.859532590000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 55 coordinates: [ 0.000000000000000, 0.333333090000000, 0.359532590000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 56 coordinates: [ 0.000000000000000, 0.333333090000000, 0.859532590000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 57 coordinates: [ 0.000000000000000, 0.666666910000000, 0.109532590000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.000000000000000, 0.666666910000000, 0.609532590000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.666666910000000, 0.000000000000000, 0.109532590000000 ] mass: 85.467800 reduced_to: 59 - symbol: Rb # 60 coordinates: [ 0.666666910000000, 0.000000000000000, 0.609532590000000 ] mass: 85.467800 reduced_to: 59displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0554358500000000, 0.0000000000000000, 0.0000391300000000 ] - [ 0.0408522500000000, 0.0000000000000000, -0.0000195100000000 ] - [ -0.0218698700000000, 0.0000000000000000, 0.0000667500000000 ] - [ -0.0217003300000000, 0.0000000000000000, -0.0000510900000000 ] - [ -0.0057165000000000, -0.0001073800000000, 0.0002278500000000 ] - [ -0.0047509400000000, -0.0001176500000000, 0.0002310300000000 ] - [ 0.0073044000000000, -0.0001428100000000, 0.0002254900000000 ] - [ 0.0073031300000000, 0.0001510500000000, 0.0002254500000000 ] - [ 0.0073044000000000, 0.0001428100000000, 0.0002254900000000 ] - [ 0.0073031300000000, -0.0001510500000000, 0.0002254500000000 ] - [ -0.0057165000000000, 0.0001073800000000, 0.0002278500000000 ] - [ -0.0047509400000000, 0.0001176500000000, 0.0002310300000000 ] - [ 0.0001588800000000, 0.0002663000000000, 0.0001447300000000 ] - [ 0.0002136000000000, -0.0001258700000000, 0.0000939600000000 ] - [ 0.0001626400000000, 0.0001070900000000, 0.0001452600000000 ] - [ 0.0000966000000000, 0.0005142300000000, 0.0001929200000000 ] - [ -0.0007191800000000, 0.0000710800000000, -0.0004479500000000 ] - [ -0.0009697000000000, 0.0002924900000000, -0.0003947000000000 ] - [ -0.0004296200000000, -0.0006188300000000, 0.0002370600000000 ] - [ -0.0004316700000000, -0.0004756000000000, 0.0001303700000000 ] - [ -0.0004778800000000, -0.0006057500000000, 0.0001462800000000 ] - [ -0.0004655800000000, -0.0007588900000000, 0.0002545700000000 ] - [ 0.0229694500000000, 0.0000000000000000, 0.0132183400000000 ] - [ -0.0023415100000000, 0.0000000000000000, 0.0056578100000000 ] - [ 0.0065096800000000, -0.0099508500000000, -0.0069946700000000 ] - [ -0.0028969800000000, -0.0003667000000000, -0.0029145100000000 ] - [ -0.0028950600000000, 0.0002657600000000, -0.0030001200000000 ] - [ 0.0064619200000000, 0.0097176200000000, -0.0069069400000000 ] - [ -0.0023853800000000, 0.0000000000000000, 0.0056533700000000 ] - [ 0.0240768000000000, 0.0000000000000000, 0.0140864100000000 ] - [ 0.0001626400000000, -0.0001070900000000, 0.0001452600000000 ] - [ 0.0000966000000000, -0.0005142300000000, 0.0001929200000000 ] - [ 0.0065096800000000, 0.0099508500000000, -0.0069946700000000 ] - [ -0.0028969800000000, 0.0003667000000000, -0.0029145100000000 ] - [ -0.0028950600000000, -0.0002657600000000, -0.0030001200000000 ] - [ 0.0064619200000000, -0.0097176200000000, -0.0069069400000000 ] - [ 0.0001588800000000, -0.0002663000000000, 0.0001447300000000 ] - [ 0.0002136000000000, 0.0001258700000000, 0.0000939600000000 ] - [ -0.0009743800000000, -0.0005661000000000, -0.0004162800000000 ] - [ -0.0007110200000000, -0.0003327400000000, -0.0004679400000000 ] - [ -0.0004778800000000, 0.0006057500000000, 0.0001462800000000 ] - [ -0.0004655800000000, 0.0007588900000000, 0.0002545700000000 ] - [ -0.0004296200000000, 0.0006188300000000, 0.0002370600000000 ] - [ -0.0004316700000000, 0.0004756000000000, 0.0001303700000000 ] - [ -0.0007191800000000, -0.0000710800000000, -0.0004479500000000 ] - [ -0.0009697000000000, -0.0002924900000000, -0.0003947000000000 ] - [ -0.0009743800000000, 0.0005661000000000, -0.0004162800000000 ] - [ -0.0007110200000000, 0.0003327400000000, -0.0004679400000000 ] - [ -0.0004192500000000, 0.0008687600000000, 0.0003860900000000 ] - [ 0.0001255600000000, 0.0002113900000000, -0.0003484900000000 ] - [ 0.0001617000000000, 0.0002264500000000, -0.0003548700000000 ] - [ -0.0003783600000000, 0.0008989800000000, 0.0003860000000000 ] - [ 0.0011661000000000, 0.0000000000000000, -0.0007868700000000 ] - [ 0.0005480600000000, 0.0000000000000000, 0.0006877700000000 ] - [ -0.0004192500000000, -0.0008687600000000, 0.0003860900000000 ] - [ 0.0001255600000000, -0.0002113900000000, -0.0003484900000000 ] - [ 0.0001617000000000, -0.0002264500000000, -0.0003548700000000 ] - [ -0.0003783600000000, -0.0008989800000000, 0.0003860000000000 ] - [ 0.0004969800000000, 0.0000000000000000, 0.0006812600000000 ] - [ 0.0010992900000000, 0.0000000000000000, -0.0007945400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0554413600000000, 0.0000000000000000, 0.0000664700000000 ] - [ -0.0408526000000000, 0.0000000000000000, 0.0000043700000000 ] - [ 0.0217033900000000, 0.0000000000000000, 0.0000466900000000 ] - [ 0.0218722700000000, 0.0000000000000000, -0.0000713400000000 ] - [ 0.0057148600000000, -0.0001033700000000, 0.0002273300000000 ] - [ 0.0047496100000000, -0.0001133700000000, 0.0002216600000000 ] - [ -0.0073037200000000, 0.0001531700000000, 0.0002428900000000 ] - [ -0.0073047600000000, -0.0001410000000000, 0.0002190800000000 ] - [ -0.0073037200000000, -0.0001531700000000, 0.0002428900000000 ] - [ -0.0073047600000000, 0.0001410000000000, 0.0002190800000000 ] - [ 0.0057148600000000, 0.0001033700000000, 0.0002273300000000 ] - [ 0.0047496100000000, 0.0001133700000000, 0.0002216600000000 ] - [ -0.0000941900000000, -0.0005161800000000, -0.0002376300000000 ] - [ -0.0001616700000000, -0.0001082900000000, -0.0001934900000000 ] - [ -0.0002161000000000, 0.0001285900000000, -0.0001688900000000 ] - [ -0.0001597600000000, -0.0002662500000000, -0.0002315100000000 ] - [ 0.0007153700000000, -0.0003302600000000, 0.0003938200000000 ] - [ 0.0009757100000000, -0.0005632800000000, 0.0003305400000000 ] - [ 0.0004639700000000, 0.0007575700000000, -0.0003300300000000 ] - [ 0.0004774100000000, 0.0006083200000000, -0.0002332600000000 ] - [ 0.0004329600000000, 0.0004744600000000, -0.0001744400000000 ] - [ 0.0004304200000000, 0.0006167900000000, -0.0002832300000000 ] - [ -0.0240857900000000, 0.0000000000000000, -0.0142554900000000 ] - [ 0.0023768200000000, 0.0000000000000000, -0.0058265200000000 ] - [ -0.0064579900000000, 0.0097134300000000, 0.0067391900000000 ] - [ 0.0028989600000000, 0.0002627200000000, 0.0028284300000000 ] - [ 0.0028937100000000, -0.0003689600000000, 0.0027414400000000 ] - [ -0.0065165900000000, -0.0099593400000000, 0.0068232000000000 ] - [ 0.0023469500000000, 0.0000000000000000, -0.0058304700000000 ] - [ -0.0229576900000000, 0.0000000000000000, -0.0133896900000000 ] - [ -0.0002161000000000, -0.0001285900000000, -0.0001688900000000 ] - [ -0.0001597600000000, 0.0002662500000000, -0.0002315100000000 ] - [ -0.0064579900000000, -0.0097134300000000, 0.0067391900000000 ] - [ 0.0028989600000000, -0.0002627200000000, 0.0028284300000000 ] - [ 0.0028937100000000, 0.0003689600000000, 0.0027414400000000 ] - [ -0.0065165900000000, 0.0099593400000000, 0.0068232000000000 ] - [ -0.0000941900000000, 0.0005161800000000, -0.0002376300000000 ] - [ -0.0001616700000000, 0.0001082900000000, -0.0001934900000000 ] - [ 0.0009669500000000, 0.0002957700000000, 0.0003492700000000 ] - [ 0.0007178600000000, 0.0000735700000000, 0.0003995700000000 ] - [ 0.0004329600000000, -0.0004744600000000, -0.0001744400000000 ] - [ 0.0004304200000000, -0.0006167900000000, -0.0002832300000000 ] - [ 0.0004639700000000, -0.0007575700000000, -0.0003300300000000 ] - [ 0.0004774100000000, -0.0006083200000000, -0.0002332600000000 ] - [ 0.0007153700000000, 0.0003302600000000, 0.0003938200000000 ] - [ 0.0009757100000000, 0.0005632800000000, 0.0003305400000000 ] - [ 0.0009669500000000, -0.0002957700000000, 0.0003492700000000 ] - [ 0.0007178600000000, -0.0000735700000000, 0.0003995700000000 ] - [ 0.0003746500000000, -0.0009051200000000, -0.0003999200000000 ] - [ -0.0001650000000000, -0.0002317000000000, 0.0003390800000000 ] - [ -0.0001223600000000, -0.0002058100000000, 0.0003393300000000 ] - [ 0.0004227200000000, -0.0008627100000000, -0.0003961400000000 ] - [ -0.0010917800000000, 0.0000000000000000, 0.0007811500000000 ] - [ -0.0004905700000000, 0.0000000000000000, -0.0006962100000000 ] - [ 0.0003746500000000, 0.0009051200000000, -0.0003999200000000 ] - [ -0.0001650000000000, 0.0002317000000000, 0.0003390800000000 ] - [ -0.0001223600000000, 0.0002058100000000, 0.0003393300000000 ] - [ 0.0004227200000000, 0.0008627100000000, -0.0003961400000000 ] - [ -0.0005548400000000, 0.0000000000000000, -0.0006979200000000 ] - [ -0.0011735400000000, 0.0000000000000000, 0.0007764400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1573897700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2091921100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2090797000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2076479100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0276960200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0281521300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0273419100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0275789400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0273419100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0275789400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0276960200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0281521300000000 ] - [ -0.0005780100000000, 0.0000206800000000, -0.0000908100000000 ] - [ -0.0006828200000000, 0.0002902700000000, 0.0000167300000000 ] - [ -0.0004959700000000, 0.0003691500000000, 0.0000519900000000 ] - [ -0.0004398300000000, 0.0001953400000000, -0.0000834500000000 ] - [ 0.0005676800000000, 0.0002449400000000, 0.0000519900000000 ] - [ 0.0003890800000000, 0.0002832300000000, -0.0000834500000000 ] - [ -0.0000717100000000, -0.0006141000000000, 0.0000519900000000 ] - [ 0.0000507400000000, -0.0004785700000000, -0.0000834500000000 ] - [ 0.0002711000000000, -0.0005109100000000, -0.0000908100000000 ] - [ 0.0000900200000000, -0.0007364800000000, 0.0000167300000000 ] - [ 0.0185742000000000, 0.0000000000000000, 0.0088735900000000 ] - [ 0.0028432000000000, 0.0000000000000000, -0.0006440400000000 ] - [ -0.0092871000000000, 0.0160857300000000, 0.0088735900000000 ] - [ -0.0014216000000000, 0.0024622800000000, -0.0006440400000000 ] - [ -0.0015985000000000, -0.0027686800000000, -0.0006223200000000 ] - [ -0.0093216400000000, -0.0161455500000000, 0.0089123400000000 ] - [ 0.0031969900000000, 0.0000000000000000, -0.0006223200000000 ] - [ 0.0186432800000000, 0.0000000000000000, 0.0089123400000000 ] - [ -0.0004959700000000, -0.0003691500000000, 0.0000519900000000 ] - [ -0.0004398300000000, -0.0001953400000000, -0.0000834500000000 ] - [ -0.0092871000000000, -0.0160857300000000, 0.0088735900000000 ] - [ -0.0014216000000000, -0.0024622800000000, -0.0006440400000000 ] - [ -0.0015985000000000, 0.0027686800000000, -0.0006223200000000 ] - [ -0.0093216400000000, 0.0161455500000000, 0.0089123400000000 ] - [ -0.0005780100000000, -0.0000206800000000, -0.0000908100000000 ] - [ -0.0006828200000000, -0.0002902700000000, 0.0000167300000000 ] - [ 0.0003069100000000, -0.0004902400000000, -0.0000908100000000 ] - [ 0.0005927900000000, -0.0004462000000000, 0.0000167300000000 ] - [ 0.0002711000000000, 0.0005109100000000, -0.0000908100000000 ] - [ 0.0000900200000000, 0.0007364800000000, 0.0000167300000000 ] - [ -0.0000717100000000, 0.0006141000000000, 0.0000519900000000 ] - [ 0.0000507400000000, 0.0004785700000000, -0.0000834500000000 ] - [ 0.0005676800000000, -0.0002449400000000, 0.0000519900000000 ] - [ 0.0003890800000000, -0.0002832300000000, -0.0000834500000000 ] - [ 0.0003069100000000, 0.0004902400000000, -0.0000908100000000 ] - [ 0.0005927900000000, 0.0004462000000000, 0.0000167300000000 ] - [ 0.0002076800000000, 0.0003597000000000, -0.0003587000000000 ] - [ 0.0002451400000000, 0.0004246000000000, 0.0002594400000000 ] - [ 0.0002897500000000, 0.0005018600000000, 0.0002290700000000 ] - [ 0.0002871500000000, 0.0004973500000000, -0.0003412700000000 ] - [ -0.0004153500000000, 0.0000000000000000, -0.0003587000000000 ] - [ -0.0004902900000000, 0.0000000000000000, 0.0002594400000000 ] - [ 0.0002076800000000, -0.0003597000000000, -0.0003587000000000 ] - [ 0.0002451400000000, -0.0004246000000000, 0.0002594400000000 ] - [ 0.0002897500000000, -0.0005018600000000, 0.0002290700000000 ] - [ 0.0002871500000000, -0.0004973500000000, -0.0003412700000000 ] - [ -0.0005795000000000, 0.0000000000000000, 0.0002290700000000 ] - [ -0.0005743000000000, 0.0000000000000000, -0.0003412700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1574730000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2091778300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2076419500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2090804300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0272473500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0276922300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0280247800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0278186900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0280247800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0278186900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0272473500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0276922300000000 ] - [ 0.0004347700000000, -0.0001846800000000, 0.0000054700000000 ] - [ 0.0004878100000000, -0.0003530400000000, -0.0001245800000000 ] - [ 0.0006856600000000, -0.0002992000000000, -0.0000752700000000 ] - [ 0.0005828300000000, -0.0000297600000000, 0.0000578500000000 ] - [ -0.0006019500000000, -0.0004442000000000, -0.0000752700000000 ] - [ -0.0003171900000000, -0.0004898600000000, 0.0000578500000000 ] - [ -0.0000837100000000, 0.0007434000000000, -0.0000752700000000 ] - [ -0.0002656400000000, 0.0005196300000000, 0.0000578500000000 ] - [ -0.0000574500000000, 0.0004688600000000, 0.0000054700000000 ] - [ 0.0000618300000000, 0.0005989800000000, -0.0001245800000000 ] - [ -0.0186199600000000, 0.0000000000000000, -0.0090854300000000 ] - [ -0.0031774200000000, 0.0000000000000000, 0.0004675300000000 ] - [ 0.0093099800000000, -0.0161253600000000, -0.0090854300000000 ] - [ 0.0015887100000000, -0.0027517200000000, 0.0004675300000000 ] - [ 0.0014316100000000, 0.0024796200000000, 0.0004728600000000 ] - [ 0.0093042300000000, 0.0161154000000000, -0.0090488200000000 ] - [ -0.0028632200000000, 0.0000000000000000, 0.0004728600000000 ] - [ -0.0186084600000000, 0.0000000000000000, -0.0090488200000000 ] - [ 0.0006856600000000, 0.0002992000000000, -0.0000752700000000 ] - [ 0.0005828300000000, 0.0000297600000000, 0.0000578500000000 ] - [ 0.0093099800000000, 0.0161253600000000, -0.0090854300000000 ] - [ 0.0015887100000000, 0.0027517200000000, 0.0004675300000000 ] - [ 0.0014316100000000, -0.0024796200000000, 0.0004728600000000 ] - [ 0.0093042300000000, -0.0161154000000000, -0.0090488200000000 ] - [ 0.0004347700000000, 0.0001846800000000, 0.0000054700000000 ] - [ 0.0004878100000000, 0.0003530400000000, -0.0001245800000000 ] - [ -0.0003773200000000, 0.0002841800000000, 0.0000054700000000 ] - [ -0.0005496500000000, 0.0002459400000000, -0.0001245800000000 ] - [ -0.0000574500000000, -0.0004688600000000, 0.0000054700000000 ] - [ 0.0000618300000000, -0.0005989800000000, -0.0001245800000000 ] - [ -0.0000837100000000, -0.0007434000000000, -0.0000752700000000 ] - [ -0.0002656400000000, -0.0005196300000000, 0.0000578500000000 ] - [ -0.0006019500000000, 0.0004442000000000, -0.0000752700000000 ] - [ -0.0003171900000000, 0.0004898600000000, 0.0000578500000000 ] - [ -0.0003773200000000, -0.0002841800000000, 0.0000054700000000 ] - [ -0.0005496500000000, -0.0002459400000000, -0.0001245800000000 ] - [ -0.0002806600000000, -0.0004861100000000, 0.0003326000000000 ] - [ -0.0002845400000000, -0.0004928400000000, -0.0002333400000000 ] - [ -0.0002507600000000, -0.0004343200000000, -0.0002724400000000 ] - [ -0.0002133900000000, -0.0003696000000000, 0.0003469900000000 ] - [ 0.0005613200000000, 0.0000000000000000, 0.0003326000000000 ] - [ 0.0005690800000000, 0.0000000000000000, -0.0002333400000000 ] - [ -0.0002806600000000, 0.0004861100000000, 0.0003326000000000 ] - [ -0.0002845400000000, 0.0004928400000000, -0.0002333400000000 ] - [ -0.0002507600000000, 0.0004343200000000, -0.0002724400000000 ] - [ -0.0002133900000000, 0.0003696000000000, 0.0003469900000000 ] - [ 0.0005015100000000, 0.0000000000000000, -0.0002724400000000 ] - [ 0.0004267800000000, 0.0000000000000000, 0.0003469900000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0057180300000000, 0.0001042100000000, 0.0000012000000000 ] - [ -0.0047526400000000, 0.0001146000000000, -0.0000015500000000 ] - [ 0.0073016500000000, -0.0001431800000000, -0.0000005500000000 ] - [ 0.0073005600000000, 0.0001509300000000, -0.0000083000000000 ] - [ -0.0552933500000000, -0.0000469300000000, 0.0001535000000000 ] - [ 0.0408543500000000, -0.0000024600000000, 0.0002166300000000 ] - [ 0.0072965600000000, 0.0001477100000000, 0.0002296500000000 ] - [ 0.0072954500000000, -0.0001461200000000, 0.0002246200000000 ] - [ -0.0218704100000000, -0.0000013500000000, 0.0002920700000000 ] - [ -0.0217019600000000, -0.0000017200000000, 0.0001913000000000 ] - [ -0.0057208500000000, -0.0000972400000000, 0.0002285500000000 ] - [ -0.0047555400000000, -0.0001084600000000, 0.0002342400000000 ] - [ -0.0005398200000000, 0.0005789500000000, 0.0001668600000000 ] - [ -0.0005253300000000, 0.0007300800000000, 0.0002720400000000 ] - [ 0.0065315000000000, -0.0099267100000000, -0.0069707000000000 ] - [ -0.0028783500000000, -0.0003371200000000, -0.0028842400000000 ] - [ 0.0229781800000000, -0.0000332200000000, 0.0132443100000000 ] - [ -0.0023276300000000, -0.0000330000000000, 0.0056887600000000 ] - [ 0.0064778900000000, 0.0099578500000000, -0.0069719000000000 ] - [ -0.0029320200000000, 0.0003680600000000, -0.0028854500000000 ] - [ 0.0002103400000000, -0.0003008900000000, 0.0001635100000000 ] - [ 0.0002658000000000, 0.0000945200000000, 0.0001098400000000 ] - [ -0.0007400600000000, -0.0001038300000000, -0.0005182500000000 ] - [ -0.0009887100000000, -0.0003258000000000, -0.0004634000000000 ] - [ -0.0003967400000000, 0.0006195600000000, 0.0001658800000000 ] - [ -0.0003990900000000, 0.0004782300000000, 0.0000598200000000 ] - [ -0.0005193300000000, -0.0006029700000000, 0.0001150500000000 ] - [ -0.0005045800000000, -0.0007528900000000, 0.0002211600000000 ] - [ -0.0009596100000000, 0.0005361100000000, -0.0004497400000000 ] - [ -0.0007000500000000, 0.0003026700000000, -0.0005035000000000 ] - [ -0.0003743500000000, -0.0006478800000000, 0.0002211500000000 ] - [ -0.0003768800000000, -0.0005064100000000, 0.0001177600000000 ] - [ 0.0001408400000000, -0.0000755300000000, 0.0000734500000000 ] - [ 0.0000733400000000, -0.0004842000000000, 0.0001223500000000 ] - [ 0.0001742900000000, 0.0003009800000000, 0.0001123000000000 ] - [ 0.0002308300000000, -0.0000951700000000, 0.0000592700000000 ] - [ -0.0029174500000000, 0.0002946600000000, -0.0029152400000000 ] - [ 0.0064397500000000, 0.0097466600000000, -0.0068201500000000 ] - [ -0.0023994000000000, -0.0000304200000000, 0.0057371500000000 ] - [ 0.0240591700000000, -0.0000297600000000, 0.0141699700000000 ] - [ -0.0028615900000000, -0.0002602500000000, -0.0029168500000000 ] - [ 0.0064946000000000, -0.0097130000000000, -0.0068216600000000 ] - [ 0.0001084500000000, 0.0000703200000000, 0.0001288600000000 ] - [ 0.0000410200000000, 0.0004788200000000, 0.0001805600000000 ] - [ -0.0007263700000000, 0.0001351200000000, -0.0004638200000000 ] - [ -0.0009750000000000, 0.0003568400000000, -0.0004066900000000 ] - [ -0.0009714000000000, -0.0005009800000000, -0.0003968000000000 ] - [ -0.0007109100000000, -0.0002681100000000, -0.0004514800000000 ] - [ 0.0011579900000000, -0.0000034500000000, -0.0007902400000000 ] - [ 0.0005393100000000, -0.0000033100000000, 0.0006847000000000 ] - [ 0.0001607200000000, -0.0002181000000000, -0.0003473300000000 ] - [ -0.0003793200000000, -0.0008915200000000, 0.0003932500000000 ] - [ -0.0004143000000000, -0.0008699900000000, 0.0003824200000000 ] - [ 0.0001304600000000, -0.0002130100000000, -0.0003522700000000 ] - [ -0.0004228400000000, 0.0008779800000000, 0.0003827400000000 ] - [ 0.0001223200000000, 0.0002208400000000, -0.0003519300000000 ] - [ 0.0005012700000000, -0.0000051200000000, 0.0006887100000000 ] - [ 0.0011027500000000, -0.0000046800000000, -0.0007873100000000 ] - [ 0.0001519200000000, 0.0002230100000000, -0.0003474400000000 ] - [ -0.0003873900000000, 0.0008960500000000, 0.0003931200000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0057191700000000, 0.0001024700000000, -0.0000094300000000 ] - [ 0.0047539400000000, 0.0001133400000000, 0.0000010800000000 ] - [ -0.0073005600000000, 0.0001506700000000, -0.0000061600000000 ] - [ -0.0073018700000000, -0.0001436000000000, 0.0000058100000000 ] - [ 0.0553112600000000, -0.0000427900000000, 0.0001979300000000 ] - [ -0.0408442300000000, -0.0000029700000000, 0.0002482600000000 ] - [ -0.0073050900000000, -0.0001468100000000, 0.0002309400000000 ] - [ -0.0073065100000000, 0.0001470600000000, 0.0002328400000000 ] - [ 0.0217094500000000, -0.0000022800000000, 0.0002743200000000 ] - [ 0.0218785600000000, -0.0000022000000000, 0.0001587100000000 ] - [ 0.0057135000000000, -0.0001003200000000, 0.0002285400000000 ] - [ 0.0047477300000000, -0.0001101900000000, 0.0002251000000000 ] - [ 0.0003712700000000, -0.0004966600000000, -0.0002375100000000 ] - [ 0.0003662900000000, -0.0006356100000000, -0.0003403900000000 ] - [ -0.0064536900000000, 0.0097700600000000, 0.0067951300000000 ] - [ 0.0029039200000000, 0.0003163000000000, 0.0028876100000000 ] - [ -0.0240319300000000, -0.0000380800000000, -0.0141950700000000 ] - [ 0.0024287700000000, -0.0000382800000000, -0.0057650700000000 ] - [ -0.0065093900000000, -0.0097379000000000, 0.0067951200000000 ] - [ 0.0028502400000000, -0.0002849200000000, 0.0028867000000000 ] - [ -0.0000432600000000, 0.0004741100000000, -0.0003064400000000 ] - [ -0.0001111600000000, 0.0000613200000000, -0.0002561500000000 ] - [ 0.0006891800000000, 0.0002985500000000, 0.0003890300000000 ] - [ 0.0009527900000000, 0.0005312600000000, 0.0003403600000000 ] - [ 0.0005036100000000, -0.0007634000000000, -0.0003329100000000 ] - [ 0.0005149700000000, -0.0006098100000000, -0.0002228000000000 ] - [ 0.0003912000000000, 0.0004754200000000, -0.0002841600000000 ] - [ 0.0003877800000000, 0.0006138900000000, -0.0003914100000000 ] - [ 0.0009905200000000, -0.0003187000000000, 0.0002403600000000 ] - [ 0.0007451600000000, -0.0000973900000000, 0.0002920100000000 ] - [ 0.0005336300000000, 0.0007387800000000, -0.0002639900000000 ] - [ 0.0005425200000000, 0.0005808800000000, -0.0001601300000000 ] - [ -0.0002289500000000, -0.0000879400000000, -0.0001726300000000 ] - [ -0.0001749900000000, 0.0003044500000000, -0.0002198400000000 ] - [ -0.0000756800000000, -0.0004763700000000, -0.0003454800000000 ] - [ -0.0001452000000000, -0.0000657700000000, -0.0002986600000000 ] - [ 0.0028920800000000, -0.0003144800000000, 0.0027980400000000 ] - [ -0.0065173400000000, -0.0098979900000000, 0.0068733500000000 ] - [ 0.0023036200000000, -0.0000284100000000, -0.0057753100000000 ] - [ -0.0230034200000000, -0.0000303800000000, -0.0133379700000000 ] - [ 0.0029527800000000, 0.0003498200000000, 0.0027962400000000 ] - [ -0.0064542500000000, 0.0099363400000000, 0.0068701600000000 ] - [ -0.0002602600000000, 0.0000773900000000, -0.0001098400000000 ] - [ -0.0002077300000000, -0.0003095600000000, -0.0001643300000000 ] - [ 0.0006971700000000, -0.0002673200000000, 0.0004526600000000 ] - [ 0.0009657300000000, -0.0005001600000000, 0.0003977400000000 ] - [ 0.0009836300000000, 0.0003601400000000, 0.0002864400000000 ] - [ 0.0007384700000000, 0.0001402300000000, 0.0003427100000000 ] - [ -0.0011119000000000, -0.0000067000000000, 0.0007899900000000 ] - [ -0.0005093100000000, -0.0000068400000000, -0.0006852400000000 ] - [ -0.0001236800000000, 0.0002276000000000, 0.0003319900000000 ] - [ 0.0004215100000000, 0.0008858700000000, -0.0004027500000000 ] - [ 0.0003949400000000, 0.0008914300000000, -0.0003912700000000 ] - [ -0.0001451000000000, 0.0002194600000000, 0.0003499300000000 ] - [ 0.0003812600000000, -0.0008798300000000, -0.0003892300000000 ] - [ -0.0001592600000000, -0.0002076600000000, 0.0003520700000000 ] - [ -0.0005314900000000, -0.0000079900000000, -0.0007038300000000 ] - [ -0.0011489100000000, -0.0000086400000000, 0.0007706000000000 ] - [ -0.0001376500000000, -0.0002207200000000, 0.0003305200000000 ] - [ 0.0004061500000000, -0.0008781500000000, -0.0004042900000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0274732200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0279130800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0275814500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0277944800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1575135700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2094250900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0273520900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0275735100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2088461700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2074192600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0277095800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0281511400000000 ] - [ 0.0002076800000000, 0.0004938200000000, -0.0000612300000000 ] - [ 0.0000284300000000, 0.0007136200000000, 0.0000550400000000 ] - [ -0.0092826300000000, 0.0161415900000000, 0.0088670000000000 ] - [ -0.0014153400000000, 0.0025131600000000, -0.0006436300000000 ] - [ 0.0186203400000000, -0.0000318000000000, 0.0088670000000000 ] - [ 0.0028841300000000, -0.0000308600000000, -0.0006436300000000 ] - [ -0.0093377100000000, -0.0161097900000000, 0.0088670000000000 ] - [ -0.0014687900000000, -0.0024823000000000, -0.0006436300000000 ] - [ -0.0005315000000000, -0.0000670500000000, -0.0000612300000000 ] - [ -0.0006322300000000, -0.0003321900000000, 0.0000550400000000 ] - [ 0.0005351200000000, -0.0002772100000000, -0.0000539600000000 ] - [ 0.0003641700000000, -0.0003160300000000, -0.0001801200000000 ] - [ -0.0000274900000000, 0.0006020400000000, -0.0000539600000000 ] - [ 0.0000916100000000, 0.0004734000000000, -0.0001801200000000 ] - [ 0.0002272200000000, -0.0005228600000000, -0.0000998400000000 ] - [ 0.0000473200000000, -0.0007444100000000, 0.0000205000000000 ] - [ 0.0003392000000000, 0.0004582100000000, -0.0000998400000000 ] - [ 0.0006210200000000, 0.0004131900000000, 0.0000205000000000 ] - [ -0.0000075800000000, -0.0006313600000000, 0.0000180600000000 ] - [ 0.0001116900000000, -0.0005004400000000, -0.0001094700000000 ] - [ -0.0005076300000000, -0.0003248200000000, -0.0000539600000000 ] - [ -0.0004557800000000, -0.0001573600000000, -0.0001801200000000 ] - [ -0.0005664300000000, 0.0000646500000000, -0.0000998400000000 ] - [ -0.0006683400000000, 0.0003312200000000, 0.0000205000000000 ] - [ -0.0016061400000000, -0.0027194600000000, -0.0005116900000000 ] - [ -0.0093293300000000, -0.0160960100000000, 0.0090298900000000 ] - [ 0.0031581900000000, -0.0000312300000000, -0.0005116900000000 ] - [ 0.0186042200000000, -0.0000314400000000, 0.0090298900000000 ] - [ -0.0015520500000000, 0.0027506900000000, -0.0005116900000000 ] - [ -0.0092748900000000, 0.0161274400000000, 0.0090298900000000 ] - [ -0.0005429800000000, 0.0003222500000000, 0.0000180600000000 ] - [ -0.0004892400000000, 0.0001534900000000, -0.0001094700000000 ] - [ 0.0005505600000000, 0.0003091100000000, 0.0000180600000000 ] - [ 0.0003775500000000, 0.0003469500000000, -0.0001094700000000 ] - [ 0.0003238200000000, -0.0004267700000000, -0.0000612300000000 ] - [ 0.0006038000000000, -0.0003814300000000, 0.0000550400000000 ] - [ -0.0004370600000000, -0.0000063700000000, -0.0003693900000000 ] - [ -0.0005116100000000, -0.0000060800000000, 0.0002503100000000 ] - [ 0.0002842600000000, -0.0004803300000000, 0.0002417100000000 ] - [ 0.0002813900000000, -0.0004748800000000, -0.0003260700000000 ] - [ 0.0002240400000000, -0.0003753200000000, -0.0003693900000000 ] - [ 0.0002610700000000, -0.0004400300000000, 0.0002503100000000 ] - [ 0.0002130200000000, 0.0003816900000000, -0.0003693900000000 ] - [ 0.0002505500000000, 0.0004461100000000, 0.0002503100000000 ] - [ -0.0005581100000000, -0.0000060100000000, 0.0002417100000000 ] - [ -0.0005519600000000, -0.0000062500000000, -0.0003260700000000 ] - [ 0.0002738500000000, 0.0004863400000000, 0.0002417100000000 ] - [ 0.0002705700000000, 0.0004811300000000, -0.0003260700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0274692700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0279160500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0277962600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0275882400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1575324300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2089447100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0280338200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0278178600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2078648000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2093212400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0272424400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0276846900000000 ] - [ -0.0001098300000000, -0.0005051000000000, 0.0000184300000000 ] - [ 0.0000104600000000, -0.0006350900000000, -0.0001166100000000 ] - [ 0.0093305700000000, -0.0160954300000000, -0.0090569300000000 ] - [ 0.0016086700000000, -0.0027231000000000, 0.0004914300000000 ] - [ -0.0186043300000000, -0.0000327900000000, -0.0090569300000000 ] - [ -0.0031626100000000, -0.0000316000000000, 0.0004914300000000 ] - [ 0.0092737700000000, 0.0161282200000000, -0.0090569300000000 ] - [ 0.0015539400000000, 0.0027547000000000, 0.0004914300000000 ] - [ 0.0004923400000000, 0.0001574300000000, 0.0000184300000000 ] - [ 0.0005447700000000, 0.0003266000000000, -0.0001166100000000 ] - [ -0.0006229600000000, 0.0004149400000000, -0.0001113100000000 ] - [ -0.0003384500000000, 0.0004577100000000, 0.0000096600000000 ] - [ -0.0000478700000000, -0.0007469700000000, -0.0001113100000000 ] - [ -0.0002271600000000, -0.0005219600000000, 0.0000096600000000 ] - [ -0.0000916200000000, 0.0004720400000000, -0.0000515800000000 ] - [ 0.0000283100000000, 0.0006022700000000, -0.0001788300000000 ] - [ -0.0003629900000000, -0.0003153600000000, -0.0000515800000000 ] - [ -0.0005357300000000, -0.0002766100000000, -0.0001788300000000 ] - [ -0.0000320000000000, 0.0007090900000000, -0.0000692900000000 ] - [ -0.0002088400000000, 0.0004905200000000, 0.0000510400000000 ] - [ 0.0006708300000000, 0.0003320300000000, -0.0001113100000000 ] - [ 0.0005656100000000, 0.0000642600000000, 0.0000096600000000 ] - [ 0.0004546000000000, -0.0001566700000000, -0.0000515800000000 ] - [ 0.0005074200000000, -0.0003256500000000, -0.0001788300000000 ] - [ 0.0014127000000000, 0.0025116500000000, 0.0005623500000000 ] - [ 0.0092800800000000, 0.0161374400000000, -0.0089534100000000 ] - [ -0.0028815000000000, -0.0000323900000000, 0.0005623500000000 ] - [ -0.0186154700000000, -0.0000319300000000, -0.0089534100000000 ] - [ 0.0014688000000000, -0.0024792600000000, 0.0005623500000000 ] - [ 0.0093353900000000, -0.0161055000000000, -0.0089534100000000 ] - [ 0.0006300900000000, -0.0003268400000000, -0.0000692900000000 ] - [ 0.0005292300000000, -0.0000644000000000, 0.0000510400000000 ] - [ -0.0005981000000000, -0.0003822600000000, -0.0000692900000000 ] - [ -0.0003203900000000, -0.0004261200000000, 0.0000510400000000 ] - [ -0.0003825100000000, 0.0003476600000000, 0.0000184300000000 ] - [ -0.0005552300000000, 0.0003084900000000, -0.0001166100000000 ] - [ 0.0005550600000000, -0.0000081600000000, 0.0003344800000000 ] - [ 0.0005613500000000, -0.0000077900000000, -0.0002319200000000 ] - [ -0.0002477900000000, 0.0004449500000000, -0.0002640900000000 ] - [ -0.0002096200000000, 0.0003791200000000, 0.0003557000000000 ] - [ -0.0002704600000000, 0.0004847700000000, 0.0003344800000000 ] - [ -0.0002739300000000, 0.0004900400000000, -0.0002319200000000 ] - [ -0.0002845900000000, -0.0004766100000000, 0.0003344800000000 ] - [ -0.0002874300000000, -0.0004822500000000, -0.0002319200000000 ] - [ 0.0005092300000000, -0.0000078800000000, -0.0002640900000000 ] - [ 0.0004331400000000, -0.0000080300000000, 0.0003557000000000 ] - [ -0.0002614400000000, -0.0004370700000000, -0.0002640900000000 ] - [ -0.0002235200000000, -0.0003710900000000, 0.0003557000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001370700000000, 0.0002038700000000, -0.0005211300000000 ] - [ 0.0002007800000000, 0.0003227900000000, -0.0005853300000000 ] - [ 0.0002018700000000, 0.0003222300000000, 0.0005877900000000 ] - [ 0.0001384100000000, 0.0002033200000000, 0.0005066000000000 ] - [ -0.0004504100000000, 0.0007356500000000, 0.0004043800000000 ] - [ -0.0004427100000000, 0.0003655400000000, 0.0002495700000000 ] - [ 0.0063827600000000, -0.0099718000000000, 0.0096808800000000 ] - [ -0.0030048000000000, -0.0003784300000000, 0.0017595400000000 ] - [ -0.0004425300000000, 0.0003650400000000, 0.0002065000000000 ] - [ -0.0004506100000000, 0.0007347200000000, 0.0000534100000000 ] - [ -0.0030057300000000, -0.0003790900000000, -0.0013021800000000 ] - [ 0.0063819900000000, -0.0099717900000000, -0.0092238600000000 ] - [ -0.0272072300000000, 0.0208062200000000, -0.0000760300000000 ] - [ 0.0023553100000000, -0.0002251100000000, -0.0000829800000000 ] - [ 0.0000719000000000, -0.0004523500000000, -0.0001154000000000 ] - [ 0.0000698700000000, -0.0004476400000000, 0.0000001400000000 ] - [ 0.0002632300000000, -0.0001763300000000, -0.0001123900000000 ] - [ 0.0002668000000000, -0.0001750600000000, -0.0000027300000000 ] - [ 0.0000327500000000, 0.0000282800000000, -0.0001093600000000 ] - [ 0.0000291100000000, 0.0000245500000000, -0.0000086900000000 ] - [ 0.0006146300000000, -0.0008566600000000, -0.0000809700000000 ] - [ 0.0007298200000000, -0.0004072600000000, -0.0000865200000000 ] - [ 0.0001105200000000, -0.0002387600000000, -0.0001298000000000 ] - [ 0.0001106700000000, -0.0002387400000000, -0.0000335700000000 ] - [ -0.0001992800000000, -0.0003389500000000, -0.0001171200000000 ] - [ -0.0001967900000000, -0.0003389600000000, -0.0000449800000000 ] - [ -0.0006370300000000, -0.0005699700000000, -0.0000818200000000 ] - [ -0.0002495100000000, -0.0000254800000000, -0.0000932000000000 ] - [ -0.0000244900000000, 0.0000877600000000, -0.0000835300000000 ] - [ -0.0000192700000000, -0.0000323800000000, -0.0000929200000000 ] - [ 0.0044347300000000, -0.0013599100000000, 0.0048516400000000 ] - [ 0.0044326500000000, -0.0013650700000000, -0.0048065900000000 ] - [ 0.0000507100000000, 0.0002115200000000, -0.0001304000000000 ] - [ 0.0000511500000000, 0.0002113400000000, -0.0000333500000000 ] - [ -0.0000616200000000, -0.0001312400000000, -0.0000818400000000 ] - [ -0.0001321700000000, -0.0002298900000000, -0.0000936300000000 ] - [ 0.0001362500000000, 0.0000363500000000, -0.0000000400000000 ] - [ 0.0001269100000000, 0.0001482300000000, -0.0000050000000000 ] - [ 0.0024541500000000, -0.0012451000000000, -0.0000007300000000 ] - [ 0.0005727000000000, -0.0004737100000000, -0.0000064600000000 ] - [ -0.0000142300000000, -0.0003733900000000, -0.0000026100000000 ] - [ -0.0000882900000000, -0.0005342500000000, -0.0000057700000000 ] - [ 0.0027994600000000, -0.0018854800000000, 0.0013426300000000 ] - [ 0.0027953200000000, -0.0018812900000000, -0.0013075400000000 ] - [ -0.0007642300000000, 0.0043625400000000, -0.0038352100000000 ] - [ -0.0007586400000000, 0.0043623300000000, 0.0038701000000000 ] - [ 0.0014801200000000, 0.0003861600000000, -0.0000754000000000 ] - [ -0.0004050900000000, 0.0010828900000000, -0.0000828800000000 ] - [ -0.0000198700000000, -0.0003133900000000, -0.0005377300000000 ] - [ -0.0000201700000000, -0.0003145800000000, 0.0005343400000000 ] - [ -0.0000167800000000, -0.0002845700000000, -0.0000079700000000 ] - [ -0.0000833200000000, -0.0000346600000000, -0.0000088200000000 ] - [ 0.0001301800000000, -0.0000539900000000, -0.0000350100000000 ] - [ 0.0001310000000000, -0.0000541800000000, 0.0000281700000000 ] - [ 0.0000236400000000, -0.0000375900000000, 0.0000632000000000 ] - [ 0.0000232200000000, -0.0000368100000000, -0.0000673100000000 ] - [ 0.0011102100000000, 0.0006041000000000, -0.0000064700000000 ] - [ 0.0001002300000000, -0.0000379900000000, -0.0000071900000000 ] - [ -0.0001422500000000, 0.0001356500000000, -0.0000077700000000 ] - [ -0.0001131200000000, 0.0001307600000000, -0.0000086700000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001253200000000, -0.0002118000000000, 0.0004779000000000 ] - [ -0.0001864600000000, -0.0003226700000000, 0.0005596400000000 ] - [ -0.0001881900000000, -0.0003224300000000, -0.0005670300000000 ] - [ -0.0001267600000000, -0.0002099600000000, -0.0004827700000000 ] - [ 0.0004595100000000, -0.0007342300000000, -0.0000131500000000 ] - [ 0.0004510600000000, -0.0003635400000000, 0.0001450900000000 ] - [ -0.0064336300000000, 0.0097406300000000, -0.0087883600000000 ] - [ 0.0029479200000000, 0.0002887200000000, -0.0011093400000000 ] - [ 0.0004518900000000, -0.0003629500000000, 0.0003081300000000 ] - [ 0.0004610500000000, -0.0007338400000000, 0.0004731300000000 ] - [ 0.0029478300000000, 0.0002888700000000, 0.0015694500000000 ] - [ -0.0064328100000000, 0.0097390000000000, 0.0092417000000000 ] - [ 0.0271378800000000, -0.0205230600000000, -0.0000153600000000 ] - [ -0.0023482000000000, 0.0001931000000000, -0.0000173600000000 ] - [ -0.0000437000000000, 0.0005235800000000, 0.0000009600000000 ] - [ -0.0000439900000000, 0.0005249700000000, -0.0000962900000000 ] - [ -0.0002355500000000, 0.0001076900000000, -0.0000041000000000 ] - [ -0.0002327600000000, 0.0001054700000000, -0.0000926900000000 ] - [ -0.0000981000000000, -0.0000402500000000, -0.0000118000000000 ] - [ -0.0000988100000000, -0.0000419800000000, -0.0000882700000000 ] - [ -0.0005401000000000, 0.0008605200000000, -0.0000141200000000 ] - [ -0.0006451500000000, 0.0004002100000000, -0.0000156600000000 ] - [ -0.0000794700000000, 0.0002269200000000, -0.0000051600000000 ] - [ -0.0000816900000000, 0.0002268200000000, -0.0000854500000000 ] - [ 0.0001697600000000, 0.0003495600000000, -0.0000166700000000 ] - [ 0.0001700800000000, 0.0003495500000000, -0.0000742500000000 ] - [ 0.0006337900000000, 0.0005908200000000, -0.0001236500000000 ] - [ 0.0002538800000000, 0.0000703900000000, -0.0001284700000000 ] - [ 0.0000145200000000, -0.0000876500000000, -0.0001202500000000 ] - [ 0.0000042300000000, 0.0000326400000000, -0.0001272400000000 ] - [ -0.0043490800000000, 0.0013026400000000, -0.0047967100000000 ] - [ -0.0043472700000000, 0.0013006900000000, 0.0047036900000000 ] - [ -0.0000674100000000, -0.0002141700000000, 0.0000001200000000 ] - [ -0.0000690800000000, -0.0002117200000000, -0.0000867600000000 ] - [ 0.0000566300000000, 0.0001130000000000, -0.0001225700000000 ] - [ 0.0001311600000000, 0.0002031300000000, -0.0001255700000000 ] - [ -0.0001528800000000, 0.0000306300000000, -0.0000123100000000 ] - [ -0.0001440700000000, -0.0000796800000000, -0.0000102200000000 ] - [ -0.0025538500000000, 0.0012091200000000, -0.0000146800000000 ] - [ -0.0006408900000000, 0.0004125600000000, -0.0000127800000000 ] - [ 0.0001091900000000, 0.0003673400000000, -0.0000129400000000 ] - [ 0.0001767500000000, 0.0005191400000000, -0.0000135800000000 ] - [ -0.0028122500000000, 0.0018983500000000, -0.0013838300000000 ] - [ -0.0028119300000000, 0.0018981600000000, 0.0012940000000000 ] - [ 0.0007711800000000, -0.0042564600000000, 0.0038170100000000 ] - [ 0.0007713300000000, -0.0042530900000000, -0.0039064900000000 ] - [ -0.0014995100000000, -0.0002773500000000, -0.0000167700000000 ] - [ 0.0003637200000000, -0.0009606400000000, -0.0000160900000000 ] - [ 0.0000121100000000, 0.0003232600000000, 0.0005412300000000 ] - [ 0.0000114700000000, 0.0003235500000000, -0.0005517200000000 ] - [ -0.0000210500000000, 0.0002633200000000, -0.0000052700000000 ] - [ 0.0000836500000000, 0.0000397400000000, -0.0000052500000000 ] - [ -0.0001248000000000, 0.0000530300000000, 0.0000261000000000 ] - [ -0.0001244900000000, 0.0000528200000000, -0.0000348900000000 ] - [ -0.0000158000000000, 0.0000491200000000, -0.0000685800000000 ] - [ -0.0000156600000000, 0.0000493600000000, 0.0000607100000000 ] - [ -0.0010438900000000, -0.0005751300000000, -0.0000057700000000 ] - [ -0.0000904900000000, 0.0000354700000000, -0.0000059800000000 ] - [ 0.0001312800000000, -0.0001437400000000, -0.0000064500000000 ] - [ 0.0001032400000000, -0.0001375000000000, -0.0000062300000000 ]- atom: 13 displacement: [ -0.0049999999986646, 0.0086602540386154, 0.0000000000000000 ] forces: - [ 0.0002619500000000, -0.0009657500000000, 0.0002590200000000 ] - [ -0.0001188100000000, -0.0008898400000000, 0.0004918400000000 ] - [ -0.0001163100000000, -0.0008907500000000, -0.0005061800000000 ] - [ 0.0002637300000000, -0.0009669400000000, -0.0002571800000000 ] - [ 0.0007102000000000, -0.0007146100000000, 0.0004901400000000 ] - [ 0.0008353800000000, -0.0003471900000000, 0.0007252000000000 ] - [ -0.0115044900000000, 0.0199222300000000, -0.0177227100000000 ] - [ 0.0011827500000000, -0.0020533500000000, -0.0025709400000000 ] - [ 0.0008337000000000, -0.0003461100000000, -0.0002669200000000 ] - [ 0.0007089200000000, -0.0007133800000000, -0.0000343800000000 ] - [ 0.0011824300000000, -0.0020530300000000, 0.0030330600000000 ] - [ -0.0115036200000000, 0.0199204900000000, 0.0181732200000000 ] - [ 0.0310206100000000, -0.0537748000000000, -0.0000269200000000 ] - [ -0.0013654700000000, 0.0023056500000000, -0.0000258500000000 ] - [ -0.0004314800000000, 0.0005343800000000, 0.0000615500000000 ] - [ -0.0004293300000000, 0.0005317100000000, -0.0001109200000000 ] - [ -0.0000222800000000, 0.0000563500000000, 0.0000726900000000 ] - [ -0.0000252800000000, 0.0000549000000000, -0.0001215800000000 ] - [ -0.0002552300000000, 0.0001461200000000, 0.0000633000000000 ] - [ -0.0002539900000000, 0.0001491800000000, -0.0001138300000000 ] - [ 0.0004725000000000, 0.0019619000000000, -0.0000294800000000 ] - [ 0.0000320000000000, -0.0004505200000000, -0.0000258800000000 ] - [ -0.0000180300000000, 0.0002626300000000, 0.0000045200000000 ] - [ -0.0000163200000000, 0.0002626200000000, -0.0001717700000000 ] - [ -0.0002135000000000, 0.0006400100000000, 0.0000032600000000 ] - [ -0.0002147800000000, 0.0006419000000000, -0.0001702700000000 ] - [ 0.0008343800000000, 0.0034073400000000, -0.0000862200000000 ] - [ 0.0001782900000000, 0.0008164000000000, -0.0000831900000000 ] - [ 0.0000930400000000, 0.0000333900000000, -0.0000872600000000 ] - [ 0.0001756400000000, 0.0000905600000000, -0.0000846100000000 ] - [ -0.0010286200000000, -0.0014780500000000, -0.0009767600000000 ] - [ -0.0010279400000000, -0.0014791200000000, 0.0009089900000000 ] - [ -0.0000582400000000, 0.0000750900000000, 0.0000115100000000 ] - [ -0.0000598000000000, 0.0000737300000000, -0.0001807700000000 ] - [ -0.0002873500000000, 0.0002409400000000, -0.0000876100000000 ] - [ -0.0003828000000000, 0.0003472600000000, -0.0000838500000000 ] - [ -0.0000939700000000, -0.0000358200000000, -0.0000373600000000 ] - [ -0.0001848500000000, -0.0000764000000000, -0.0000349800000000 ] - [ -0.0033793600000000, 0.0009501600000000, -0.0000380200000000 ] - [ -0.0008097600000000, 0.0002240000000000, -0.0000357500000000 ] - [ -0.0000295600000000, 0.0003736200000000, -0.0000377300000000 ] - [ -0.0000746400000000, 0.0005077600000000, -0.0000363100000000 ] - [ -0.0030259900000000, 0.0051780900000000, -0.0026822500000000 ] - [ -0.0030263600000000, 0.0051781000000000, 0.0026148900000000 ] - [ 0.0017924400000000, 0.0002119900000000, -0.0009767300000000 ] - [ 0.0017928500000000, 0.0002132400000000, 0.0009095100000000 ] - [ -0.0019326900000000, 0.0006349100000000, -0.0000301400000000 ] - [ 0.0003764100000000, -0.0001901600000000, -0.0000257100000000 ] - [ -0.0002911700000000, 0.0004929900000000, 0.0011139100000000 ] - [ -0.0002913600000000, 0.0004935600000000, -0.0011242800000000 ] - [ 0.0010328800000000, 0.0009138700000000, -0.0000058600000000 ] - [ 0.0000902000000000, 0.0001425000000000, -0.0000053400000000 ] - [ -0.0001532400000000, 0.0000813600000000, -0.0000373700000000 ] - [ -0.0001533200000000, 0.0000816200000000, 0.0000280200000000 ] - [ 0.0000070700000000, 0.0001861900000000, -0.0000375700000000 ] - [ 0.0000069100000000, 0.0001859300000000, 0.0000279600000000 ] - [ -0.0012990500000000, -0.0004444800000000, -0.0000058800000000 ] - [ -0.0001591700000000, -0.0000138800000000, -0.0000053300000000 ] - [ 0.0001870500000000, -0.0003374500000000, -0.0000057800000000 ] - [ 0.0001668400000000, -0.0003030400000000, -0.0000051400000000 ]- atom: 13 displacement: [ 0.0049999999986646, -0.0086602540386154, 0.0000000000000000 ] forces: - [ -0.0002906100000000, 0.0009715600000000, -0.0003196300000000 ] - [ 0.0000863200000000, 0.0008930900000000, -0.0005429900000000 ] - [ 0.0000863200000000, 0.0008933300000000, 0.0005370500000000 ] - [ -0.0002906300000000, 0.0009714400000000, 0.0003127500000000 ] - [ -0.0006921900000000, 0.0007345200000000, -0.0000880600000000 ] - [ -0.0008134700000000, 0.0003689200000000, -0.0003136100000000 ] - [ 0.0119794700000000, -0.0207568100000000, 0.0192231500000000 ] - [ -0.0012173900000000, 0.0021022800000000, 0.0031480500000000 ] - [ -0.0008114500000000, 0.0003679700000000, 0.0007687100000000 ] - [ -0.0006903400000000, 0.0007339300000000, 0.0005456800000000 ] - [ -0.0012158100000000, 0.0021009300000000, -0.0027041100000000 ] - [ 0.0119807000000000, -0.0207557200000000, -0.0187508500000000 ] - [ -0.0319273800000000, 0.0552584800000000, -0.0000123500000000 ] - [ 0.0013775600000000, -0.0024459200000000, -0.0000261900000000 ] - [ 0.0004713500000000, -0.0004819400000000, -0.0001156200000000 ] - [ 0.0004695500000000, -0.0004806600000000, 0.0000561700000000 ] - [ 0.0000313900000000, -0.0001227400000000, -0.0001259300000000 ] - [ 0.0000338000000000, -0.0001216600000000, 0.0000672300000000 ] - [ 0.0001868900000000, -0.0001676200000000, -0.0001211100000000 ] - [ 0.0001864700000000, -0.0001699900000000, 0.0000602500000000 ] - [ -0.0004073900000000, -0.0019596000000000, -0.0000147000000000 ] - [ 0.0000541900000000, 0.0004827400000000, -0.0000255000000000 ] - [ 0.0000338200000000, -0.0002788900000000, -0.0001695400000000 ] - [ 0.0000352500000000, -0.0002797000000000, 0.0000167000000000 ] - [ 0.0002122600000000, -0.0006507800000000, -0.0001633800000000 ] - [ 0.0002123200000000, -0.0006485500000000, 0.0000124800000000 ] - [ -0.0008218000000000, -0.0033317600000000, -0.0000901000000000 ] - [ -0.0001764400000000, -0.0007954600000000, -0.0000967800000000 ] - [ -0.0000813100000000, -0.0000379800000000, -0.0000907800000000 ] - [ -0.0001588300000000, -0.0000934300000000, -0.0000971600000000 ] - [ 0.0010337600000000, 0.0014467000000000, 0.0008798600000000 ] - [ 0.0010350200000000, 0.0014486000000000, -0.0009630600000000 ] - [ 0.0000650600000000, -0.0000568200000000, -0.0001745500000000 ] - [ 0.0000637900000000, -0.0000574200000000, 0.0000221200000000 ] - [ 0.0002886900000000, -0.0002505500000000, -0.0000897200000000 ] - [ 0.0003903800000000, -0.0003593800000000, -0.0000965200000000 ] - [ 0.0000557600000000, 0.0000811300000000, -0.0000293800000000 ] - [ 0.0001470200000000, 0.0001250000000000, -0.0000333100000000 ] - [ 0.0032786600000000, -0.0009854700000000, -0.0000296500000000 ] - [ 0.0007536600000000, -0.0002755600000000, -0.0000339200000000 ] - [ 0.0001153100000000, -0.0003745900000000, -0.0000305000000000 ] - [ 0.0001604800000000, -0.0005218700000000, -0.0000342600000000 ] - [ 0.0030255100000000, -0.0053079200000000, 0.0026376300000000 ] - [ 0.0030274300000000, -0.0053109700000000, -0.0027202200000000 ] - [ -0.0017700000000000, -0.0001080000000000, 0.0008806200000000 ] - [ -0.0017737300000000, -0.0001078300000000, -0.0009626900000000 ] - [ 0.0019033400000000, -0.0005584400000000, -0.0000150500000000 ] - [ -0.0004422300000000, 0.0002609100000000, -0.0000255400000000 ] - [ 0.0002621700000000, -0.0004610400000000, -0.0010517900000000 ] - [ 0.0002615800000000, -0.0004606100000000, 0.0010413600000000 ] - [ -0.0010300400000000, -0.0009113800000000, -0.0000042000000000 ] - [ -0.0000781900000000, -0.0001356000000000, -0.0000053700000000 ] - [ 0.0001718900000000, -0.0000742900000000, 0.0000293100000000 ] - [ 0.0001715600000000, -0.0000756400000000, -0.0000403300000000 ] - [ -0.0000195900000000, -0.0001766500000000, 0.0000286300000000 ] - [ -0.0000183900000000, -0.0001762600000000, -0.0000407900000000 ] - [ 0.0013100300000000, 0.0004304100000000, -0.0000043600000000 ] - [ 0.0001620600000000, -0.0000056600000000, -0.0000054800000000 ] - [ -0.0002061200000000, 0.0003455700000000, -0.0000038000000000 ] - [ -0.0001874900000000, 0.0003136100000000, -0.0000049100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002041500000000, -0.0003223600000000, -0.0000589100000000 ] - [ 0.0001536700000000, -0.0004142200000000, 0.0000754300000000 ] - [ -0.0001576900000000, 0.0004064100000000, 0.0000596100000000 ] - [ -0.0002092700000000, 0.0003136500000000, -0.0000706000000000 ] - [ 0.0001823900000000, -0.0003408900000000, 0.0001713300000000 ] - [ 0.0002872700000000, -0.0003432000000000, 0.0003100500000000 ] - [ 0.0069975100000000, -0.0121236000000000, 0.0092622100000000 ] - [ 0.0028979400000000, -0.0050240300000000, -0.0003430400000000 ] - [ -0.0002682500000000, 0.0003368700000000, 0.0002900600000000 ] - [ -0.0001621000000000, 0.0003349600000000, 0.0001599900000000 ] - [ -0.0029211500000000, 0.0050533400000000, -0.0002974500000000 ] - [ -0.0068134700000000, 0.0117950200000000, 0.0091486400000000 ] - [ -0.0002381200000000, 0.0003496500000000, -0.0461257700000000 ] - [ -0.0000199700000000, -0.0000263000000000, 0.0015957900000000 ] - [ -0.0000453400000000, 0.0001083800000000, -0.0000748900000000 ] - [ 0.0000651400000000, -0.0000329800000000, -0.0000665400000000 ] - [ 0.0001194600000000, -0.0000348900000000, -0.0000318900000000 ] - [ -0.0000646100000000, -0.0000367300000000, -0.0000231300000000 ] - [ -0.0000910200000000, -0.0000928400000000, -0.0000326900000000 ] - [ 0.0000031000000000, 0.0000819900000000, -0.0000242900000000 ] - [ 0.0000422100000000, 0.0000090900000000, -0.0012547600000000 ] - [ 0.0000479800000000, -0.0000027400000000, -0.0001001300000000 ] - [ 0.0001057200000000, -0.0000001200000000, -0.0000824800000000 ] - [ -0.0000924600000000, 0.0000061800000000, -0.0000762600000000 ] - [ -0.0000384500000000, 0.0000915600000000, -0.0001246700000000 ] - [ 0.0000281700000000, -0.0000747200000000, -0.0001187700000000 ] - [ 0.0000060700000000, 0.0000023900000000, -0.0004122500000000 ] - [ 0.0000088600000000, 0.0000137500000000, -0.0000131900000000 ] - [ -0.0000087200000000, 0.0000045200000000, -0.0000032500000000 ] - [ -0.0000124800000000, 0.0000048900000000, 0.0000712900000000 ] - [ 0.0048715500000000, -0.0017239000000000, 0.0048977700000000 ] - [ -0.0047105400000000, 0.0016503200000000, 0.0048043700000000 ] - [ -0.0000522400000000, -0.0000889700000000, -0.0000826700000000 ] - [ 0.0000418900000000, 0.0000702000000000, -0.0000762700000000 ] - [ 0.0000052400000000, -0.0000023800000000, -0.0001704300000000 ] - [ 0.0000078200000000, -0.0000072300000000, -0.0001172300000000 ] - [ -0.0000166200000000, 0.0000386700000000, 0.0000541300000000 ] - [ -0.0000153100000000, 0.0000411700000000, 0.0001284800000000 ] - [ -0.0000196700000000, -0.0000349400000000, -0.0003560000000000 ] - [ -0.0000300200000000, -0.0000312000000000, 0.0000434200000000 ] - [ 0.0000389200000000, -0.0000030300000000, -0.0001141000000000 ] - [ 0.0000405100000000, -0.0000072500000000, -0.0000614500000000 ] - [ 0.0013053100000000, -0.0023256400000000, 0.0026358400000000 ] - [ -0.0013603000000000, 0.0022919600000000, 0.0026459100000000 ] - [ -0.0009444500000000, -0.0050166500000000, 0.0048977200000000 ] - [ 0.0009237200000000, 0.0049672900000000, 0.0048044800000000 ] - [ -0.0000256700000000, 0.0000332200000000, -0.0012554300000000 ] - [ -0.0000182600000000, 0.0000212400000000, -0.0001011200000000 ] - [ -0.0012838500000000, 0.0022095700000000, 0.0027971800000000 ] - [ 0.0012200800000000, -0.0021275200000000, 0.0027072000000000 ] - [ -0.0000025100000000, 0.0000089700000000, 0.0002445900000000 ] - [ -0.0000027900000000, 0.0000071300000000, -0.0001887400000000 ] - [ 0.0000248500000000, 0.0001031100000000, 0.0000164400000000 ] - [ -0.0000132400000000, -0.0001145400000000, 0.0000157500000000 ] - [ -0.0001005000000000, 0.0000468700000000, 0.0000165100000000 ] - [ 0.0001071500000000, -0.0000288600000000, 0.0000157100000000 ] - [ 0.0000061400000000, -0.0000021800000000, 0.0002444900000000 ] - [ 0.0000074900000000, -0.0000024800000000, -0.0001890500000000 ] - [ -0.0000058000000000, -0.0000080400000000, 0.0001591800000000 ] - [ -0.0000054600000000, -0.0000079700000000, -0.0002261300000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002093300000000, 0.0003129200000000, 0.0000661900000000 ] - [ -0.0001576300000000, 0.0004056200000000, -0.0000640300000000 ] - [ 0.0001535800000000, -0.0004143600000000, -0.0000861600000000 ] - [ 0.0002037800000000, -0.0003225600000000, 0.0000542100000000 ] - [ -0.0001613800000000, 0.0003343700000000, 0.0002926600000000 ] - [ -0.0002675800000000, 0.0003359600000000, 0.0001701600000000 ] - [ -0.0068127600000000, 0.0117952400000000, -0.0086947500000000 ] - [ -0.0029203900000000, 0.0050511800000000, 0.0007620700000000 ] - [ 0.0002863700000000, -0.0003428000000000, 0.0001466900000000 ] - [ 0.0001817000000000, -0.0003405300000000, 0.0002863600000000 ] - [ 0.0028961200000000, -0.0050228200000000, 0.0008091900000000 ] - [ 0.0069947500000000, -0.0121213900000000, -0.0088187400000000 ] - [ -0.0002387700000000, 0.0003562900000000, 0.0460710500000000 ] - [ -0.0000171800000000, -0.0000276100000000, -0.0016490300000000 ] - [ 0.0000825800000000, -0.0000564500000000, -0.0000026600000000 ] - [ -0.0000262000000000, 0.0000834600000000, 0.0000068000000000 ] - [ -0.0000916400000000, -0.0000409000000000, -0.0000459900000000 ] - [ 0.0000909700000000, -0.0000397600000000, -0.0000362400000000 ] - [ 0.0000155500000000, 0.0001069200000000, -0.0000444300000000 ] - [ -0.0000771400000000, -0.0000659600000000, -0.0000343500000000 ] - [ 0.0000380400000000, 0.0000078800000000, 0.0011998000000000 ] - [ 0.0000468500000000, 0.0000014200000000, 0.0000496100000000 ] - [ -0.0000792100000000, 0.0000088400000000, -0.0000801100000000 ] - [ 0.0001179100000000, 0.0000036100000000, -0.0000740000000000 ] - [ 0.0000159200000000, -0.0000655100000000, -0.0000378300000000 ] - [ -0.0000521000000000, 0.0000990800000000, -0.0000315400000000 ] - [ 0.0000165900000000, 0.0000101200000000, 0.0002260100000000 ] - [ 0.0000176600000000, 0.0000202900000000, -0.0001684900000000 ] - [ -0.0000234100000000, 0.0000120400000000, -0.0001808300000000 ] - [ -0.0000245900000000, 0.0000120600000000, -0.0002519800000000 ] - [ -0.0047156300000000, 0.0016453400000000, -0.0048743600000000 ] - [ 0.0048702300000000, -0.0017196500000000, -0.0049682700000000 ] - [ 0.0000395800000000, 0.0000577900000000, -0.0000786400000000 ] - [ -0.0000528800000000, -0.0001010100000000, -0.0000721400000000 ] - [ 0.0000093500000000, -0.0000161200000000, -0.0000140800000000 ] - [ 0.0000107900000000, -0.0000181500000000, -0.0000630700000000 ] - [ -0.0000300700000000, 0.0000186700000000, -0.0001099700000000 ] - [ -0.0000312500000000, 0.0000149200000000, -0.0001833800000000 ] - [ 0.0000058500000000, -0.0000387300000000, 0.0003003900000000 ] - [ 0.0000013900000000, -0.0000337100000000, -0.0000967600000000 ] - [ 0.0000316600000000, 0.0000192700000000, 0.0000592400000000 ] - [ 0.0000293700000000, 0.0000199900000000, 0.0000073200000000 ] - [ -0.0013634500000000, 0.0022977300000000, -0.0027126000000000 ] - [ 0.0013079300000000, -0.0023276000000000, -0.0027038700000000 ] - [ 0.0009295400000000, 0.0049659100000000, -0.0048716500000000 ] - [ -0.0009481700000000, -0.0050182400000000, -0.0049655100000000 ] - [ -0.0000230900000000, 0.0000323200000000, 0.0011974000000000 ] - [ -0.0000214200000000, 0.0000199200000000, 0.0000476800000000 ] - [ 0.0012349300000000, -0.0021275300000000, -0.0027180900000000 ] - [ -0.0012681800000000, 0.0022085300000000, -0.0028095800000000 ] - [ 0.0000059400000000, -0.0000040700000000, -0.0002541700000000 ] - [ 0.0000068200000000, -0.0000059400000000, 0.0001801500000000 ] - [ -0.0000193700000000, -0.0001001900000000, -0.0000274400000000 ] - [ 0.0000192800000000, 0.0001189400000000, -0.0000280100000000 ] - [ 0.0000986100000000, -0.0000417700000000, -0.0000271500000000 ] - [ -0.0001103900000000, 0.0000336600000000, -0.0000277600000000 ] - [ -0.0000096500000000, -0.0000041800000000, -0.0002539500000000 ] - [ -0.0000088500000000, -0.0000056400000000, 0.0001803600000000 ] - [ 0.0000012000000000, 0.0000059200000000, -0.0001689900000000 ] - [ 0.0000008700000000, 0.0000069800000000, 0.0002172800000000 ]- atom: 23 displacement: [ -0.0049999999986646, 0.0086602540386154, 0.0000000000000000 ] forces: - [ -0.0116471200000000, 0.0006986500000000, -0.0090203900000000 ] - [ 0.0012290300000000, -0.0027003300000000, -0.0013417300000000 ] - [ -0.0116478800000000, 0.0006996000000000, 0.0090142100000000 ] - [ 0.0012286300000000, -0.0026996000000000, 0.0013365500000000 ] - [ 0.0001903800000000, 0.0003214600000000, -0.0003342300000000 ] - [ 0.0001237600000000, 0.0002124300000000, -0.0002515600000000 ] - [ 0.0005311900000000, -0.0002039500000000, 0.0001484800000000 ] - [ 0.0008565200000000, -0.0000260300000000, -0.0000135400000000 ] - [ 0.0001930800000000, 0.0003203500000000, 0.0007952900000000 ] - [ 0.0001260200000000, 0.0002113600000000, 0.0007058500000000 ] - [ 0.0005323500000000, -0.0002044600000000, 0.0003119200000000 ] - [ 0.0008578700000000, -0.0000265400000000, 0.0004676300000000 ] - [ -0.0002733500000000, 0.0001288800000000, -0.0000938400000000 ] - [ -0.0002741300000000, 0.0001306800000000, 0.0000072200000000 ] - [ 0.0001013600000000, 0.0000641300000000, -0.0000292900000000 ] - [ -0.0000059500000000, 0.0000114500000000, -0.0000244400000000 ] - [ -0.0000469200000000, -0.0001414900000000, -0.0000290000000000 ] - [ -0.0000917700000000, -0.0002500700000000, -0.0000249400000000 ] - [ -0.0002312300000000, -0.0008463400000000, -0.0000303500000000 ] - [ 0.0000291700000000, -0.0002537100000000, -0.0000256700000000 ] - [ 0.0000376000000000, 0.0000596600000000, -0.0000878000000000 ] - [ 0.0000359300000000, 0.0000579400000000, 0.0000027200000000 ] - [ 0.0313039300000000, -0.0132654800000000, -0.0000943000000000 ] - [ -0.0013540400000000, 0.0019053300000000, -0.0000786100000000 ] - [ -0.0004806100000000, 0.0014481100000000, -0.0000834500000000 ] - [ 0.0010461700000000, 0.0001701900000000, -0.0000788700000000 ] - [ -0.0033352100000000, 0.0031220300000000, 0.0046625000000000 ] - [ -0.0033356300000000, 0.0031223700000000, -0.0048358500000000 ] - [ -0.0030407500000000, 0.0014569500000000, 0.0012485300000000 ] - [ -0.0030401100000000, 0.0014551400000000, -0.0014246100000000 ] - [ -0.0000345000000000, 0.0001005000000000, -0.0000244400000000 ] - [ 0.0000589600000000, 0.0001396600000000, -0.0000131600000000 ] - [ -0.0010423400000000, 0.0000612300000000, -0.0000851600000000 ] - [ -0.0006906600000000, 0.0003856300000000, -0.0000798600000000 ] - [ 0.0040919500000000, 0.0014851500000000, -0.0039498900000000 ] - [ 0.0040926200000000, 0.0014854700000000, 0.0037747200000000 ] - [ 0.0001315900000000, 0.0001983700000000, -0.0000772200000000 ] - [ 0.0001325100000000, 0.0001978500000000, 0.0000109400000000 ] - [ -0.0002359900000000, -0.0003554400000000, -0.0000637900000000 ] - [ -0.0002359100000000, -0.0003546300000000, -0.0000050900000000 ] - [ -0.0001941400000000, -0.0000429700000000, -0.0000764000000000 ] - [ -0.0001961300000000, -0.0000436300000000, 0.0000079900000000 ] - [ -0.0023679500000000, 0.0015568400000000, -0.0000244000000000 ] - [ -0.0007283600000000, 0.0003076700000000, -0.0000125200000000 ] - [ -0.0002830300000000, -0.0002111500000000, -0.0000233500000000 ] - [ -0.0003694800000000, -0.0003481700000000, -0.0000120300000000 ] - [ -0.0004597200000000, -0.0001598500000000, -0.0000972500000000 ] - [ -0.0004579600000000, -0.0001601600000000, 0.0000114300000000 ] - [ -0.0000346000000000, 0.0011886400000000, -0.0000038600000000 ] - [ -0.0000860200000000, 0.0000578100000000, -0.0000038000000000 ] - [ -0.0001107600000000, 0.0000918100000000, -0.0000370700000000 ] - [ -0.0001106100000000, 0.0000922100000000, 0.0000246300000000 ] - [ 0.0001985300000000, -0.0000500400000000, -0.0000036700000000 ] - [ 0.0001788600000000, -0.0000284600000000, -0.0000036200000000 ] - [ -0.0002346400000000, -0.0001028500000000, -0.0000041500000000 ] - [ 0.0000110300000000, -0.0000820100000000, -0.0000040500000000 ] - [ -0.0000396400000000, -0.0000140200000000, 0.0000577300000000 ] - [ -0.0000393700000000, -0.0000140600000000, -0.0000705100000000 ] - [ -0.0002806400000000, -0.0001799300000000, -0.0005520800000000 ] - [ -0.0002818800000000, -0.0001801800000000, 0.0005414900000000 ]- atom: 23 displacement: [ 0.0049999999986646, -0.0086602540386154, 0.0000000000000000 ] forces: - [ 0.0118315900000000, -0.0005437300000000, 0.0094499300000000 ] - [ -0.0011706400000000, 0.0027897200000000, 0.0015251100000000 ] - [ 0.0118331600000000, -0.0005442000000000, -0.0094493000000000 ] - [ -0.0011691500000000, 0.0027890300000000, -0.0015391900000000 ] - [ -0.0001730200000000, -0.0003382400000000, 0.0008118800000000 ] - [ -0.0001020100000000, -0.0002239500000000, 0.0007444600000000 ] - [ -0.0005461900000000, 0.0002059700000000, 0.0002558300000000 ] - [ -0.0008695300000000, 0.0000288400000000, 0.0003998700000000 ] - [ -0.0001750900000000, -0.0003379000000000, -0.0003642300000000 ] - [ -0.0001038800000000, -0.0002221700000000, -0.0002794300000000 ] - [ -0.0005477000000000, 0.0002072600000000, 0.0002036600000000 ] - [ -0.0008727000000000, 0.0000284900000000, 0.0000567100000000 ] - [ 0.0002301300000000, -0.0001753100000000, -0.0000033100000000 ] - [ 0.0002312700000000, -0.0001763000000000, -0.0001116100000000 ] - [ -0.0000631100000000, 0.0000064500000000, -0.0000220000000000 ] - [ 0.0000438300000000, 0.0000616100000000, -0.0000226400000000 ] - [ 0.0000968100000000, 0.0000846200000000, -0.0000209600000000 ] - [ 0.0001460800000000, 0.0001935400000000, -0.0000227400000000 ] - [ 0.0001402300000000, 0.0008426300000000, -0.0000215200000000 ] - [ -0.0001378000000000, 0.0002360200000000, -0.0000223100000000 ] - [ 0.0000491000000000, -0.0000674400000000, -0.0000085200000000 ] - [ 0.0000498900000000, -0.0000668600000000, -0.0001077800000000 ] - [ -0.0316274200000000, 0.0131117600000000, -0.0000724400000000 ] - [ 0.0013684400000000, -0.0019561200000000, -0.0000595500000000 ] - [ 0.0004278600000000, -0.0014582500000000, -0.0000603700000000 ] - [ -0.0011145800000000, -0.0001787000000000, -0.0000600200000000 ] - [ 0.0033714800000000, -0.0031425800000000, -0.0049363100000000 ] - [ 0.0033691900000000, -0.0031484200000000, 0.0047192600000000 ] - [ 0.0030274900000000, -0.0015083100000000, -0.0014330300000000 ] - [ 0.0030341400000000, -0.0015083100000000, 0.0012158000000000 ] - [ 0.0000874600000000, -0.0001717900000000, 0.0000000800000000 ] - [ -0.0000109600000000, -0.0002179300000000, -0.0000056700000000 ] - [ 0.0010231400000000, -0.0000909800000000, -0.0000612100000000 ] - [ 0.0006938000000000, -0.0004096000000000, -0.0000596700000000 ] - [ -0.0041326900000000, -0.0015079200000000, 0.0037446400000000 ] - [ -0.0041363900000000, -0.0015028700000000, -0.0039617600000000 ] - [ -0.0001797300000000, -0.0001218200000000, 0.0000067200000000 ] - [ -0.0001815100000000, -0.0001223400000000, -0.0000848000000000 ] - [ 0.0001823000000000, 0.0003057100000000, -0.0000049200000000 ] - [ 0.0001832200000000, 0.0003049600000000, -0.0000722000000000 ] - [ 0.0002997900000000, 0.0000289600000000, 0.0000066100000000 ] - [ 0.0002994500000000, 0.0000305400000000, -0.0000846100000000 ] - [ 0.0022491600000000, -0.0015303100000000, -0.0000006600000000 ] - [ 0.0006408000000000, -0.0002901700000000, -0.0000054500000000 ] - [ 0.0003201300000000, 0.0002631600000000, -0.0000013100000000 ] - [ 0.0004197100000000, 0.0004090000000000, -0.0000058100000000 ] - [ 0.0004229400000000, 0.0002265700000000, -0.0000011900000000 ] - [ 0.0004217000000000, 0.0002277400000000, -0.0001146300000000 ] - [ 0.0000271600000000, -0.0012629100000000, 0.0000009000000000 ] - [ 0.0000775100000000, -0.0000672900000000, 0.0000006700000000 ] - [ 0.0001094000000000, -0.0000809100000000, 0.0000210500000000 ] - [ 0.0001095800000000, -0.0000816100000000, -0.0000421000000000 ] - [ -0.0001862800000000, 0.0000511900000000, 0.0000006100000000 ] - [ -0.0001671200000000, 0.0000278100000000, 0.0000002900000000 ] - [ 0.0002405800000000, 0.0001612200000000, 0.0000011600000000 ] - [ -0.0000086700000000, 0.0000945300000000, 0.0000008000000000 ] - [ 0.0000496300000000, -0.0000011900000000, -0.0000754100000000 ] - [ 0.0000490200000000, -0.0000010000000000, 0.0000552100000000 ] - [ 0.0002588300000000, 0.0001697000000000, 0.0005246500000000 ] - [ 0.0002601500000000, 0.0001704200000000, -0.0005472200000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0139999400000000, 0.0000000000000000, 0.0090315800000000 ] - [ 0.0058027200000000, 0.0000000000000000, -0.0005778900000000 ] - [ -0.0136158500000000, 0.0000000000000000, 0.0089318300000000 ] - [ -0.0058292500000000, 0.0000000000000000, -0.0005376200000000 ] - [ -0.0004296700000000, -0.0000698200000000, 0.0002921200000000 ] - [ -0.0003750800000000, 0.0000212300000000, 0.0001582500000000 ] - [ 0.0004357400000000, -0.0000721200000000, 0.0003089800000000 ] - [ 0.0003813800000000, 0.0000175200000000, 0.0001721200000000 ] - [ 0.0004357400000000, 0.0000721200000000, 0.0003089800000000 ] - [ 0.0003813800000000, -0.0000175200000000, 0.0001721200000000 ] - [ -0.0004296700000000, 0.0000698200000000, 0.0002921200000000 ] - [ -0.0003750800000000, -0.0000212300000000, 0.0001582500000000 ] - [ -0.0000654400000000, 0.0000543100000000, -0.0000062500000000 ] - [ 0.0000244900000000, -0.0001045100000000, -0.0000099100000000 ] - [ 0.0000195700000000, 0.0000256200000000, 0.0000340500000000 ] - [ 0.0000191000000000, 0.0000256600000000, 0.0001083900000000 ] - [ 0.0000089600000000, -0.0000344100000000, -0.0001325000000000 ] - [ 0.0000109000000000, -0.0000345600000000, -0.0000798200000000 ] - [ -0.0000269900000000, 0.0000074500000000, -0.0003750600000000 ] - [ -0.0000341200000000, 0.0000022500000000, 0.0000235500000000 ] - [ -0.0000219600000000, -0.0000895400000000, -0.0000065700000000 ] - [ 0.0000813600000000, 0.0000772900000000, -0.0000099000000000 ] - [ -0.0004254300000000, 0.0000000000000000, -0.0462110500000000 ] - [ 0.0000202900000000, 0.0000000000000000, 0.0015156100000000 ] - [ -0.0000186300000000, 0.0000309400000000, -0.0013311000000000 ] - [ -0.0000047400000000, 0.0000296800000000, -0.0001832400000000 ] - [ -0.0038108700000000, 0.0032716800000000, 0.0047736100000000 ] - [ 0.0039052300000000, -0.0033324800000000, 0.0048723900000000 ] - [ -0.0026684400000000, 0.0000000000000000, 0.0026122000000000 ] - [ 0.0026561100000000, 0.0000000000000000, 0.0026076100000000 ] - [ 0.0000195700000000, -0.0000256200000000, 0.0000340500000000 ] - [ 0.0000191000000000, -0.0000256600000000, 0.0001083900000000 ] - [ -0.0000186300000000, -0.0000309400000000, -0.0013311000000000 ] - [ -0.0000047400000000, -0.0000296800000000, -0.0001832400000000 ] - [ -0.0038108700000000, -0.0032716800000000, 0.0047736100000000 ] - [ 0.0039052300000000, 0.0033324800000000, 0.0048723900000000 ] - [ -0.0000654400000000, -0.0000543100000000, -0.0000062500000000 ] - [ 0.0000244900000000, 0.0001045100000000, -0.0000099100000000 ] - [ 0.0000774300000000, -0.0000216300000000, -0.0000498500000000 ] - [ -0.0000980900000000, -0.0000462500000000, -0.0000529900000000 ] - [ -0.0000219600000000, 0.0000895400000000, -0.0000065700000000 ] - [ 0.0000813600000000, -0.0000772900000000, -0.0000099000000000 ] - [ -0.0000269900000000, -0.0000074500000000, -0.0003750600000000 ] - [ -0.0000341200000000, -0.0000022500000000, 0.0000235500000000 ] - [ 0.0000089600000000, 0.0000344100000000, -0.0001325000000000 ] - [ 0.0000109000000000, 0.0000345600000000, -0.0000798200000000 ] - [ 0.0000774300000000, 0.0000216300000000, -0.0000498500000000 ] - [ -0.0000980900000000, 0.0000462500000000, -0.0000529900000000 ] - [ 0.0000010100000000, 0.0000039900000000, 0.0002396500000000 ] - [ 0.0000021200000000, 0.0000027000000000, -0.0001943800000000 ] - [ 0.0000832700000000, 0.0000689500000000, 0.0000210900000000 ] - [ -0.0000864300000000, -0.0000734000000000, 0.0000219600000000 ] - [ -0.0000015700000000, 0.0000000000000000, 0.0001540000000000 ] - [ -0.0000010800000000, 0.0000000000000000, -0.0002319200000000 ] - [ 0.0000010100000000, -0.0000039900000000, 0.0002396500000000 ] - [ 0.0000021200000000, -0.0000027000000000, -0.0001943800000000 ] - [ 0.0000832700000000, -0.0000689500000000, 0.0000210900000000 ] - [ -0.0000864300000000, 0.0000734000000000, 0.0000219600000000 ] - [ 0.0024564800000000, 0.0000000000000000, 0.0027114700000000 ] - [ -0.0025510300000000, 0.0000000000000000, 0.0028050100000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0136155600000000, 0.0000000000000000, -0.0089274800000000 ] - [ -0.0058307800000000, 0.0000000000000000, 0.0005276500000000 ] - [ 0.0140009400000000, 0.0000000000000000, -0.0090403100000000 ] - [ 0.0058022600000000, 0.0000000000000000, 0.0005712900000000 ] - [ 0.0004351100000000, 0.0000711100000000, 0.0001507400000000 ] - [ 0.0003806900000000, -0.0000184300000000, 0.0002847400000000 ] - [ -0.0004300600000000, 0.0000689600000000, 0.0001646600000000 ] - [ -0.0003752900000000, -0.0000222800000000, 0.0002990000000000 ] - [ -0.0004300600000000, -0.0000689600000000, 0.0001646600000000 ] - [ -0.0003752900000000, 0.0000222800000000, 0.0002990000000000 ] - [ 0.0004351100000000, -0.0000711100000000, 0.0001507400000000 ] - [ 0.0003806900000000, 0.0000184300000000, 0.0002847400000000 ] - [ 0.0000262300000000, -0.0001056000000000, 0.0000051800000000 ] - [ -0.0000628400000000, 0.0000498900000000, 0.0000002500000000 ] - [ 0.0000164400000000, 0.0000276900000000, -0.0001540300000000 ] - [ 0.0000165500000000, 0.0000300600000000, -0.0002208100000000 ] - [ 0.0000121200000000, -0.0000322500000000, 0.0000143500000000 ] - [ 0.0000156400000000, -0.0000342600000000, -0.0000307700000000 ] - [ -0.0000298700000000, 0.0000064900000000, 0.0002547900000000 ] - [ -0.0000388600000000, 0.0000004700000000, -0.0001356200000000 ] - [ 0.0000831600000000, 0.0000767800000000, 0.0000057400000000 ] - [ -0.0000181000000000, -0.0000874800000000, 0.0000005400000000 ] - [ -0.0004230100000000, 0.0000000000000000, 0.0459503000000000 ] - [ 0.0000228300000000, 0.0000000000000000, -0.0017289400000000 ] - [ -0.0000139500000000, 0.0000219000000000, 0.0011122600000000 ] - [ -0.0000069400000000, 0.0000323700000000, -0.0000362200000000 ] - [ 0.0038984700000000, -0.0033431400000000, -0.0049887200000000 ] - [ -0.0038064700000000, 0.0032797200000000, -0.0048928400000000 ] - [ 0.0026689000000000, 0.0000000000000000, -0.0027299300000000 ] - [ -0.0026774800000000, 0.0000000000000000, -0.0027370200000000 ] - [ 0.0000164400000000, -0.0000276900000000, -0.0001540300000000 ] - [ 0.0000165500000000, -0.0000300600000000, -0.0002208100000000 ] - [ -0.0000139500000000, -0.0000219000000000, 0.0011122600000000 ] - [ -0.0000069400000000, -0.0000323700000000, -0.0000362200000000 ] - [ 0.0038984700000000, 0.0033431400000000, -0.0049887200000000 ] - [ -0.0038064700000000, -0.0032797200000000, -0.0048928400000000 ] - [ 0.0000262300000000, 0.0001056000000000, 0.0000051800000000 ] - [ -0.0000628400000000, -0.0000498900000000, 0.0000002500000000 ] - [ -0.0001001300000000, -0.0000446600000000, 0.0000467900000000 ] - [ 0.0000720200000000, -0.0000212200000000, 0.0000419100000000 ] - [ 0.0000831600000000, -0.0000767800000000, 0.0000057400000000 ] - [ -0.0000181000000000, 0.0000874800000000, 0.0000005400000000 ] - [ -0.0000298700000000, -0.0000064900000000, 0.0002547900000000 ] - [ -0.0000388600000000, -0.0000004700000000, -0.0001356200000000 ] - [ 0.0000121200000000, 0.0000322500000000, 0.0000143500000000 ] - [ 0.0000156400000000, 0.0000342600000000, -0.0000307700000000 ] - [ -0.0001001300000000, 0.0000446600000000, 0.0000467900000000 ] - [ 0.0000720200000000, 0.0000212200000000, 0.0000419100000000 ] - [ 0.0000011900000000, 0.0000048600000000, -0.0002617100000000 ] - [ 0.0000023800000000, 0.0000036600000000, 0.0001723300000000 ] - [ -0.0000871800000000, -0.0000741400000000, -0.0000190000000000 ] - [ 0.0000823400000000, 0.0000679100000000, -0.0000180400000000 ] - [ -0.0000024400000000, 0.0000000000000000, -0.0001777300000000 ] - [ -0.0000022600000000, 0.0000000000000000, 0.0002083100000000 ] - [ 0.0000011900000000, -0.0000048600000000, -0.0002617100000000 ] - [ 0.0000023800000000, -0.0000036600000000, 0.0001723300000000 ] - [ -0.0000871800000000, 0.0000741400000000, -0.0000190000000000 ] - [ 0.0000823400000000, -0.0000679100000000, -0.0000180400000000 ] - [ -0.0025482100000000, 0.0000000000000000, -0.0027977900000000 ] - [ 0.0024595600000000, 0.0000000000000000, -0.0027093800000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004069200000000, 0.0008843900000000, 0.0002473300000000 ] - [ 0.0001373300000000, 0.0002166400000000, 0.0002713000000000 ] - [ -0.0004057400000000, 0.0008836800000000, -0.0002532200000000 ] - [ 0.0001387100000000, 0.0002159500000000, -0.0002778500000000 ] - [ 0.0011328300000000, -0.0000030000000000, -0.0002790400000000 ] - [ 0.0005279900000000, -0.0000032000000000, -0.0003201800000000 ] - [ -0.0004104700000000, -0.0008810800000000, -0.0000198000000000 ] - [ 0.0001338200000000, -0.0002131800000000, -0.0000506200000000 ] - [ 0.0011315300000000, -0.0000024100000000, 0.0007375800000000 ] - [ 0.0005266500000000, -0.0000024000000000, 0.0007757000000000 ] - [ -0.0004103100000000, -0.0008810700000000, 0.0004816600000000 ] - [ 0.0001339300000000, -0.0002135200000000, 0.0005026700000000 ] - [ -0.0000324700000000, -0.0003566700000000, -0.0013034200000000 ] - [ -0.0000287100000000, -0.0003606100000000, 0.0012107200000000 ] - [ 0.0000009700000000, 0.0012221500000000, -0.0000414800000000 ] - [ -0.0000673000000000, 0.0000918600000000, -0.0000416900000000 ] - [ -0.0003644400000000, -0.0000350500000000, -0.0000399000000000 ] - [ -0.0003263200000000, -0.0000347900000000, -0.0000413200000000 ] - [ -0.0000476500000000, -0.0011939800000000, -0.0000417400000000 ] - [ -0.0001148800000000, -0.0000645900000000, -0.0000414400000000 ] - [ 0.0001672200000000, 0.0001082100000000, -0.0000286100000000 ] - [ 0.0001686800000000, 0.0001132500000000, -0.0000674800000000 ] - [ 0.0002749200000000, 0.0001168400000000, -0.0000875500000000 ] - [ 0.0000699100000000, -0.0000571700000000, -0.0000871400000000 ] - [ 0.0010932800000000, -0.0008806000000000, -0.0000861500000000 ] - [ 0.0000918300000000, -0.0001405900000000, -0.0000876400000000 ] - [ -0.0000173900000000, 0.0003317300000000, -0.0013359600000000 ] - [ -0.0000165100000000, 0.0003299300000000, 0.0011727500000000 ] - [ 0.0001528400000000, -0.0000338000000000, 0.0000053500000000 ] - [ 0.0001540200000000, -0.0000337200000000, -0.0001702200000000 ] - [ 0.0011192900000000, 0.0008542600000000, -0.0000110100000000 ] - [ 0.0001111400000000, 0.0001033900000000, -0.0000158300000000 ] - [ -0.0001441400000000, -0.0001446600000000, -0.0000879500000000 ] - [ -0.0001104500000000, -0.0001316500000000, -0.0000888700000000 ] - [ 0.0001342300000000, -0.0001061500000000, -0.0000602300000000 ] - [ 0.0001337700000000, -0.0001060900000000, -0.0001037700000000 ] - [ -0.0000010800000000, 0.0000127800000000, -0.0001239100000000 ] - [ -0.0000003600000000, 0.0000139100000000, 0.0000839400000000 ] - [ 0.0005046200000000, -0.0000266200000000, 0.0024492400000000 ] - [ 0.0005041100000000, -0.0000267700000000, -0.0024901200000000 ] - [ 0.0000552500000000, 0.0000178200000000, -0.0001242900000000 ] - [ 0.0000541600000000, 0.0000165700000000, 0.0000823300000000 ] - [ -0.0001752100000000, 0.0001346900000000, -0.0000129600000000 ] - [ -0.0001474500000000, 0.0001344900000000, -0.0000156000000000 ] - [ 0.0002844300000000, -0.0000920500000000, -0.0000132000000000 ] - [ 0.0000911800000000, 0.0000814400000000, -0.0000165900000000 ] - [ 0.0001393200000000, 0.0000714200000000, 0.0000380900000000 ] - [ 0.0001341400000000, 0.0000714100000000, -0.0001323300000000 ] - [ -0.0072122700000000, -0.0000037600000000, -0.0000031400000000 ] - [ -0.0003026800000000, -0.0000024500000000, -0.0000053400000000 ] - [ -0.0000399200000000, 0.0003061200000000, 0.0002074100000000 ] - [ -0.0000396800000000, 0.0003058700000000, -0.0002176700000000 ] - [ 0.0002834600000000, 0.0000381100000000, -0.0000040300000000 ] - [ 0.0000412700000000, -0.0000184600000000, -0.0000045900000000 ] - [ 0.0002771300000000, -0.0000318300000000, -0.0000047400000000 ] - [ 0.0000350500000000, 0.0000246600000000, -0.0000052200000000 ] - [ 0.0004873600000000, -0.0000052800000000, -0.0004331200000000 ] - [ 0.0004870400000000, -0.0000052500000000, 0.0004213300000000 ] - [ -0.0000456100000000, -0.0003047100000000, 0.0002074200000000 ] - [ -0.0000454700000000, -0.0003044100000000, -0.0002178600000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003984000000000, -0.0008838700000000, -0.0002573100000000 ] - [ -0.0001419300000000, -0.0002218500000000, -0.0002773500000000 ] - [ 0.0003979100000000, -0.0008837000000000, 0.0002564200000000 ] - [ -0.0001419400000000, -0.0002214000000000, 0.0002665300000000 ] - [ -0.0011252200000000, -0.0000026400000000, 0.0007496200000000 ] - [ -0.0005112300000000, -0.0000030300000000, 0.0007595100000000 ] - [ 0.0003927700000000, 0.0008862300000000, 0.0004868600000000 ] - [ -0.0001470700000000, 0.0002245500000000, 0.0004986600000000 ] - [ -0.0011252600000000, -0.0000026000000000, -0.0002681800000000 ] - [ -0.0005113000000000, -0.0000023400000000, -0.0003272700000000 ] - [ 0.0003921900000000, 0.0008863500000000, -0.0000170500000000 ] - [ -0.0001475800000000, 0.0002249000000000, -0.0000546500000000 ] - [ -0.0000015700000000, 0.0002865200000000, 0.0011907700000000 ] - [ -0.0000026400000000, 0.0002874700000000, -0.0013009100000000 ] - [ 0.0000020100000000, -0.0011989800000000, -0.0000280900000000 ] - [ 0.0001048600000000, -0.0000402200000000, -0.0000399600000000 ] - [ 0.0003906400000000, -0.0000344400000000, -0.0000276400000000 ] - [ 0.0003544900000000, -0.0000351000000000, -0.0000399100000000 ] - [ -0.0000527800000000, 0.0012276700000000, -0.0000287600000000 ] - [ 0.0000500100000000, 0.0000682200000000, -0.0000408700000000 ] - [ -0.0000959700000000, -0.0001046300000000, -0.0000747500000000 ] - [ -0.0000955200000000, -0.0001064200000000, -0.0000355700000000 ] - [ -0.0002518600000000, -0.0001235100000000, -0.0000890500000000 ] - [ -0.0000555800000000, 0.0000481700000000, -0.0000950100000000 ] - [ -0.0010658500000000, 0.0009095700000000, -0.0000888100000000 ] - [ -0.0001078100000000, 0.0001491400000000, -0.0000950400000000 ] - [ 0.0000284500000000, -0.0002986000000000, 0.0011717600000000 ] - [ 0.0000242000000000, -0.0003047000000000, -0.0013231400000000 ] - [ -0.0001754300000000, 0.0000430800000000, -0.0001607100000000 ] - [ -0.0001675500000000, 0.0000429800000000, 0.0000059000000000 ] - [ -0.0010385300000000, -0.0009293100000000, -0.0000007600000000 ] - [ -0.0000793300000000, -0.0001690100000000, -0.0000119100000000 ] - [ 0.0001346700000000, 0.0001289300000000, -0.0000902800000000 ] - [ 0.0001042600000000, 0.0001233200000000, -0.0000958600000000 ] - [ -0.0001160100000000, 0.0000894900000000, -0.0000958100000000 ] - [ -0.0001190000000000, 0.0000969400000000, -0.0000588400000000 ] - [ -0.0000372600000000, 0.0000386200000000, 0.0000766400000000 ] - [ -0.0000408200000000, 0.0000340400000000, -0.0001299800000000 ] - [ -0.0005724700000000, -0.0000315700000000, -0.0025655400000000 ] - [ -0.0005678700000000, -0.0000313200000000, 0.0025116600000000 ] - [ 0.0000179900000000, -0.0000053200000000, 0.0000760900000000 ] - [ 0.0000163000000000, 0.0000002300000000, -0.0001315300000000 ] - [ 0.0001011700000000, -0.0001447900000000, -0.0000007300000000 ] - [ 0.0000716500000000, -0.0001394700000000, -0.0000122800000000 ] - [ -0.0002518100000000, 0.0001490100000000, -0.0000009900000000 ] - [ -0.0000564700000000, -0.0000219600000000, -0.0000123500000000 ] - [ -0.0001718800000000, -0.0000035600000000, -0.0001400000000000 ] - [ -0.0001707300000000, -0.0000016300000000, 0.0000299700000000 ] - [ 0.0072862800000000, 0.0000005600000000, -0.0000047700000000 ] - [ 0.0003004300000000, -0.0000005800000000, -0.0000051600000000 ] - [ 0.0000418800000000, -0.0003033500000000, -0.0002191000000000 ] - [ 0.0000419000000000, -0.0003023300000000, 0.0002067600000000 ] - [ -0.0002760700000000, -0.0000342600000000, -0.0000031600000000 ] - [ -0.0000332300000000, 0.0000205400000000, -0.0000054200000000 ] - [ -0.0002777300000000, 0.0000378000000000, -0.0000029200000000 ] - [ -0.0000355900000000, -0.0000165500000000, -0.0000051200000000 ] - [ -0.0004819800000000, -0.0000019500000000, 0.0004169000000000 ] - [ -0.0004811100000000, -0.0000029200000000, -0.0004289000000000 ] - [ 0.0000404200000000, 0.0003020900000000, -0.0002191100000000 ] - [ 0.0000390500000000, 0.0003015000000000, 0.0002065200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003920400000000, 0.0006790300000000, -0.0003487700000000 ] - [ -0.0003475600000000, -0.0006019900000000, 0.0002663400000000 ] - [ -0.0003921400000000, -0.0006792100000000, -0.0003639900000000 ] - [ 0.0003426300000000, 0.0005934600000000, 0.0002449200000000 ] - [ -0.0007800600000000, -0.0000022400000000, -0.0001037800000000 ] - [ 0.0006993700000000, -0.0000022600000000, 0.0004841200000000 ] - [ -0.0003958100000000, 0.0006814800000000, -0.0001122700000000 ] - [ 0.0003391900000000, -0.0005914500000000, 0.0004555900000000 ] - [ 0.0007880800000000, -0.0000020500000000, -0.0001122700000000 ] - [ -0.0006818000000000, -0.0000019800000000, 0.0004555900000000 ] - [ 0.0003880900000000, -0.0006766700000000, -0.0001037800000000 ] - [ -0.0003516400000000, 0.0006045400000000, 0.0004841200000000 ] - [ -0.0005327300000000, 0.0008658900000000, 0.0026884600000000 ] - [ 0.0005512200000000, -0.0010131200000000, 0.0027802500000000 ] - [ 0.0000123000000000, 0.0000371700000000, 0.0002137400000000 ] - [ 0.0000121300000000, 0.0000349800000000, -0.0002240400000000 ] - [ 0.0000224600000000, -0.0000376200000000, 0.0001295800000000 ] - [ 0.0000203800000000, -0.0000373800000000, -0.0002618500000000 ] - [ -0.0000451400000000, -0.0000016900000000, 0.0002164500000000 ] - [ -0.0000443700000000, -0.0000001500000000, -0.0002236300000000 ] - [ 0.0000105100000000, 0.0000551300000000, -0.0000050200000000 ] - [ 0.0000766800000000, -0.0000579500000000, -0.0000024400000000 ] - [ -0.0000034100000000, -0.0000005200000000, 0.0001456500000000 ] - [ -0.0000114000000000, -0.0000000500000000, -0.0002793200000000 ] - [ 0.0000012500000000, -0.0000032200000000, 0.0001456500000000 ] - [ 0.0000056500000000, -0.0000099000000000, -0.0002793200000000 ] - [ -0.0005213700000000, -0.0009030500000000, 0.0026461600000000 ] - [ 0.0005584700000000, 0.0009673000000000, 0.0027369400000000 ] - [ -0.0000264600000000, -0.0000533000000000, -0.0000506500000000 ] - [ 0.0000471400000000, 0.0000564300000000, -0.0000462900000000 ] - [ 0.0000211000000000, -0.0000399400000000, 0.0002164500000000 ] - [ 0.0000220600000000, -0.0000385000000000, -0.0002236300000000 ] - [ 0.0000001000000000, 0.0000001700000000, 0.0000553800000000 ] - [ 0.0000042400000000, 0.0000073500000000, -0.0003184000000000 ] - [ -0.0000329300000000, -0.0000495700000000, -0.0000506500000000 ] - [ 0.0000253000000000, 0.0000690400000000, -0.0000462900000000 ] - [ 0.0000424900000000, 0.0000366600000000, -0.0000050200000000 ] - [ -0.0000885200000000, 0.0000374300000000, -0.0000024400000000 ] - [ 0.0010162400000000, -0.0000284100000000, 0.0026884600000000 ] - [ -0.0011530000000000, -0.0000291900000000, 0.0027802500000000 ] - [ 0.0001044500000000, 0.0000004200000000, -0.0000035400000000 ] - [ -0.0000222400000000, 0.0000025400000000, -0.0000012300000000 ] - [ -0.0000438100000000, 0.0000006400000000, 0.0001295800000000 ] - [ -0.0000425600000000, -0.0000010400000000, -0.0002618500000000 ] - [ 0.0000260400000000, 0.0000292400000000, 0.0002137400000000 ] - [ 0.0000242300000000, 0.0000279900000000, -0.0002240400000000 ] - [ -0.0000518600000000, 0.0000906700000000, -0.0000035400000000 ] - [ 0.0000133200000000, -0.0000179900000000, -0.0000012300000000 ] - [ -0.0000037800000000, -0.0000065600000000, -0.0181003800000000 ] - [ -0.0000049200000000, -0.0000085100000000, 0.0011240500000000 ] - [ 0.0002164800000000, 0.0003749500000000, 0.0000796600000000 ] - [ -0.0002072500000000, -0.0003589600000000, 0.0000788300000000 ] - [ 0.0000135500000000, 0.0000011500000000, 0.0000195000000000 ] - [ 0.0000124000000000, 0.0000011600000000, -0.0000300000000000 ] - [ -0.0000057800000000, 0.0000123100000000, 0.0000195000000000 ] - [ -0.0000052000000000, 0.0000113200000000, -0.0000300000000000 ] - [ -0.0004195200000000, -0.0000103500000000, 0.0000805600000000 ] - [ 0.0004324200000000, -0.0000130900000000, 0.0000797700000000 ] - [ 0.0002008000000000, -0.0003684900000000, 0.0000805600000000 ] - [ -0.0002275400000000, 0.0003679400000000, 0.0000797700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003921900000000, -0.0006792900000000, 0.0003439700000000 ] - [ 0.0003425600000000, 0.0005933300000000, -0.0002399300000000 ] - [ 0.0003918800000000, 0.0006787500000000, 0.0003399400000000 ] - [ -0.0003475400000000, -0.0006019600000000, -0.0002674600000000 ] - [ 0.0007895400000000, -0.0000031300000000, 0.0005765000000000 ] - [ -0.0006805000000000, -0.0000027500000000, -0.0000110900000000 ] - [ 0.0003883900000000, -0.0006767300000000, 0.0005694200000000 ] - [ -0.0003514100000000, 0.0006042900000000, -0.0000313000000000 ] - [ -0.0007802600000000, -0.0000020000000000, 0.0005694200000000 ] - [ 0.0006990300000000, -0.0000021900000000, -0.0000313000000000 ] - [ -0.0003974800000000, 0.0006822000000000, 0.0005765000000000 ] - [ 0.0003378600000000, -0.0005907100000000, -0.0000110900000000 ] - [ 0.0005468900000000, -0.0010075000000000, -0.0028384800000000 ] - [ -0.0005369500000000, 0.0008746600000000, -0.0027596400000000 ] - [ 0.0000158300000000, 0.0000343000000000, -0.0002647500000000 ] - [ 0.0000153900000000, 0.0000256000000000, 0.0001587800000000 ] - [ 0.0000190200000000, -0.0000397200000000, -0.0001814200000000 ] - [ 0.0000114100000000, -0.0000345700000000, 0.0001954900000000 ] - [ -0.0000431400000000, 0.0000016000000000, -0.0002668100000000 ] - [ -0.0000362200000000, 0.0000057100000000, 0.0001587800000000 ] - [ 0.0000729500000000, -0.0000621000000000, -0.0000572300000000 ] - [ 0.0000042100000000, 0.0000494300000000, -0.0000659100000000 ] - [ 0.0000184000000000, -0.0000025900000000, -0.0003261700000000 ] - [ 0.0000055000000000, -0.0000012200000000, 0.0000890000000000 ] - [ -0.0000114400000000, 0.0000146400000000, -0.0003261700000000 ] - [ -0.0000038100000000, 0.0000041500000000, 0.0000890000000000 ] - [ 0.0005734500000000, 0.0009932400000000, -0.0028887300000000 ] - [ -0.0005139500000000, -0.0008901800000000, -0.0027955600000000 ] - [ 0.0000195200000000, 0.0000582200000000, -0.0001060400000000 ] - [ -0.0000395900000000, -0.0000517700000000, -0.0001037100000000 ] - [ 0.0000229600000000, -0.0000365600000000, -0.0002668100000000 ] - [ 0.0000230500000000, -0.0000285100000000, 0.0001587800000000 ] - [ -0.0000104900000000, -0.0000181600000000, -0.0002390900000000 ] - [ -0.0000039800000000, -0.0000068900000000, 0.0001258000000000 ] - [ 0.0000406600000000, 0.0000460100000000, -0.0001060400000000 ] - [ -0.0000250400000000, -0.0000601700000000, -0.0001037100000000 ] - [ -0.0000902500000000, 0.0000321300000000, -0.0000572300000000 ] - [ 0.0000407000000000, 0.0000283600000000, -0.0000659100000000 ] - [ -0.0011459600000000, -0.0000301300000000, -0.0028384800000000 ] - [ 0.0010259600000000, -0.0000276900000000, -0.0027596400000000 ] - [ -0.0000240500000000, 0.0000072900000000, -0.0000569100000000 ] - [ 0.0000995900000000, 0.0000067500000000, -0.0000658900000000 ] - [ -0.0000439100000000, -0.0000033900000000, -0.0001814200000000 ] - [ -0.0000356400000000, -0.0000074100000000, 0.0001954900000000 ] - [ 0.0000217900000000, 0.0000308600000000, -0.0002647500000000 ] - [ 0.0000144700000000, 0.0000261200000000, 0.0001587800000000 ] - [ 0.0000183400000000, -0.0000171800000000, -0.0000569100000000 ] - [ -0.0000439500000000, 0.0000896200000000, -0.0000658900000000 ] - [ -0.0000038700000000, -0.0000067100000000, 0.0180929400000000 ] - [ -0.0000018100000000, -0.0000031300000000, -0.0011349400000000 ] - [ -0.0002106400000000, -0.0003648400000000, -0.0000893800000000 ] - [ 0.0002138300000000, 0.0003703600000000, -0.0000906900000000 ] - [ 0.0000069400000000, 0.0000010100000000, -0.0000296500000000 ] - [ 0.0000061300000000, 0.0000009600000000, 0.0000178400000000 ] - [ -0.0000026000000000, 0.0000065200000000, -0.0000296500000000 ] - [ -0.0000022300000000, 0.0000057900000000, 0.0000178400000000 ] - [ 0.0004290100000000, -0.0000068000000000, -0.0000889600000000 ] - [ -0.0004220500000000, -0.0000057100000000, -0.0000902600000000 ] - [ -0.0002204000000000, 0.0003681400000000, -0.0000889600000000 ] - [ 0.0002060800000000, -0.0003683600000000, -0.0000902600000000 ]