# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b80b29ac-f48a-4c36-94a2-ae16e538c0da/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 SiO2 / I4_1/amd (141) / materials id 600016](https://mdr.nims.go.jp/datasets/95c57c0d-e038-42d2-92cd-3b0f6312a160) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.883402570000000, 4.883402570000000, 5.110729360000000 ] # a - [ 4.883402570000000, -4.883402570000000, 5.110729360000000 ] # b - [ 4.883402570000000, 4.883402570000000, -5.110729360000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.160486900000000, 0.160486900000000, 0.320973800000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.589513100000000, 0.410486900000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.910486900000000, 0.089513100000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.839513100000000, 0.839513100000000, 0.679026200000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.589513100000000, 0.089513100000000, 0.179026200000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.160486900000000, 0.839513100000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.839513100000000, 0.160486900000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.910486900000000, 0.410486900000000, 0.820973800000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.155084800000000, 0.968011560000000, 0.187073240000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.718011560000000, 0.405084800000000, 0.687073240000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.718011560000000, 0.030938320000000, 0.312926760000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.594915200000000, 0.281988440000000, 0.312926760000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.969061680000000, 0.281988440000000, 0.687073240000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.780938320000000, 0.968011560000000, 0.812926760000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.031988440000000, 0.844915200000000, 0.812926760000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.031988440000000, 0.219061680000000, 0.187073240000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.082948640000000, 0.125000000000000, 0.457948640000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.375000000000000, 0.332948640000000, 0.457948640000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.875000000000000, 0.917051360000000, 0.542051360000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.667051360000000, 0.625000000000000, 0.542051360000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.667051360000000, 0.125000000000000, 0.042051360000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.375000000000000, 0.917051360000000, 0.042051360000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.875000000000000, 0.332948640000000, 0.957948640000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.082948640000000, 0.625000000000000, 0.957948640000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.102387626830446, 0.097833394175269 ] # a* - [ 0.102387626830446, 0.000000000000000, 0.097833394175269 ] # b* - [ 0.102387626830446, 0.102387626830446, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.766805140000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.766805140000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.221458719999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.160486900000000, 0.160486900000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.160486900000000, 0.339513100000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.839513100000000, 0.660486900000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.339513100000000, 0.339513100000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.339513100000000, 0.839513100000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.339513100000000, 0.660486900000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.660486900000000, 0.339513100000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.160486900000000, 0.660486900000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.660486900000000, 0.660486900000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.660486900000000, 0.839513100000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 11 coordinates: [ 0.339513100000000, 0.160486900000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.839513100000000, 0.839513100000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 13 coordinates: [ 0.839513100000000, 0.339513100000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.839513100000000, 0.160486900000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.160486900000000, 0.839513100000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.660486900000000, 0.160486900000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.687073240000000, 0.468011560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.187073240000000, 0.500000000000000, 0.218011560000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.312926760000000, 0.000000000000000, 0.718011560000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.312926760000000, 0.281988440000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.187073240000000, 0.781988440000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.812926760000000, 0.968011560000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.312926760000000, 0.500000000000000, 0.531988440000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.187073240000000, 0.000000000000000, 0.031988440000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.207948640000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.207948640000000, 0.250000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.792051360000000, 0.750000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.250000000000000, 0.292051360000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.750000000000000, 0.292051360000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.292051360000000, 0.750000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.207948640000000, 0.750000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.250000000000000, 0.707948640000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.187073240000000, 0.968011560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.687073240000000, 0.000000000000000, 0.718011560000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 35 coordinates: [ 0.812926760000000, 0.500000000000000, 0.218011560000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.812926760000000, 0.781988440000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.687073240000000, 0.281988440000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.312926760000000, 0.468011560000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 39 coordinates: [ 0.812926760000000, 0.000000000000000, 0.031988440000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.687073240000000, 0.500000000000000, 0.531988440000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.750000000000000, 0.707948640000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.707948640000000, 0.750000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.292051360000000, 0.250000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.792051360000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.792051360000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.792051360000000, 0.250000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.707948640000000, 0.250000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.207948640000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 9.766805140000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.766805140000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.221458719999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.160486900000000, 0.160486900000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.160486900000000, 0.339513100000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.839513100000000, 0.660486900000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.339513100000000, 0.339513100000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.339513100000000, 0.839513100000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.339513100000000, 0.660486900000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.660486900000000, 0.339513100000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.160486900000000, 0.660486900000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.660486900000000, 0.660486900000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.660486900000000, 0.839513100000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 11 coordinates: [ 0.339513100000000, 0.160486900000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.839513100000000, 0.839513100000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 13 coordinates: [ 0.839513100000000, 0.339513100000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.839513100000000, 0.160486900000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.160486900000000, 0.839513100000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.660486900000000, 0.160486900000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.687073240000000, 0.468011560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.187073240000000, 0.500000000000000, 0.218011560000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.312926760000000, 0.000000000000000, 0.718011560000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.312926760000000, 0.281988440000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.187073240000000, 0.781988440000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.812926760000000, 0.968011560000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.312926760000000, 0.500000000000000, 0.531988440000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.187073240000000, 0.000000000000000, 0.031988440000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.207948640000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.207948640000000, 0.250000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.792051360000000, 0.750000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.250000000000000, 0.292051360000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.750000000000000, 0.292051360000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.292051360000000, 0.750000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.207948640000000, 0.750000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.250000000000000, 0.707948640000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.187073240000000, 0.968011560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.687073240000000, 0.000000000000000, 0.718011560000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 35 coordinates: [ 0.812926760000000, 0.500000000000000, 0.218011560000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.812926760000000, 0.781988440000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.687073240000000, 0.281988440000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.312926760000000, 0.468011560000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 39 coordinates: [ 0.812926760000000, 0.000000000000000, 0.031988440000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.687073240000000, 0.500000000000000, 0.531988440000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.750000000000000, 0.707948640000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.707948640000000, 0.750000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.292051360000000, 0.250000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.792051360000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.792051360000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.792051360000000, 0.250000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.707948640000000, 0.250000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.207948640000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 32displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.4623763700000000, -0.0070479900000000, 0.0176029600000000 ] - [ -0.0121136400000000, 0.0051772900000000, 0.0074301500000000 ] - [ -0.0026926500000000, -0.0009968600000000, -0.0036890200000000 ] - [ 0.0035583200000000, 0.0038553300000000, -0.0039687900000000 ] - [ 0.0023259900000000, -0.0093008500000000, 0.0004592100000000 ] - [ 0.0015443900000000, 0.0012384900000000, -0.0015069400000000 ] - [ 0.0067019400000000, -0.0012380100000000, -0.0007046800000000 ] - [ -0.0042513000000000, 0.0019078500000000, 0.0008896800000000 ] - [ 0.0036375900000000, 0.0003436800000000, -0.0002930800000000 ] - [ 0.0073031800000000, 0.0009931900000000, 0.0023507000000000 ] - [ 0.0263747400000000, -0.0051535300000000, -0.0360746300000000 ] - [ -0.0035204200000000, 0.0170644200000000, 0.0030731500000000 ] - [ -0.0044486600000000, -0.0092797800000000, -0.0161719900000000 ] - [ 0.0758491200000000, 0.0060247900000000, -0.0059683100000000 ] - [ -0.0080470200000000, -0.0059665700000000, -0.0016011800000000 ] - [ 0.0200779300000000, 0.0019098600000000, 0.0096088000000000 ] - [ -0.0026754600000000, 0.0006236500000000, 0.0010105800000000 ] - [ 0.0029285800000000, -0.0048283100000000, -0.0010022600000000 ] - [ -0.0039330600000000, 0.0113170200000000, 0.0063923600000000 ] - [ 0.0128500700000000, 0.0001519400000000, -0.0003119400000000 ] - [ -0.0165083600000000, 0.0009334700000000, 0.0018709500000000 ] - [ 0.0100967500000000, -0.0010309000000000, 0.0020850900000000 ] - [ -0.0013233900000000, -0.0021399500000000, -0.0001670300000000 ] - [ 0.0378808200000000, -0.0330187700000000, 0.0055452700000000 ] - [ 0.0965151700000000, 0.0388033100000000, -0.1008323600000000 ] - [ 0.0500375600000000, 0.0369349900000000, 0.0530929800000000 ] - [ 0.0006404400000000, -0.0030417900000000, 0.0021344900000000 ] - [ 0.0004135400000000, -0.0015821300000000, -0.0015428900000000 ] - [ -0.0018822500000000, 0.0010966200000000, 0.0043480400000000 ] - [ -0.0000945700000000, 0.0016908100000000, 0.0011355700000000 ] - [ 0.0009800000000000, 0.0016181000000000, -0.0005408600000000 ] - [ 0.0004917700000000, -0.0005812900000000, 0.0002029100000000 ] - [ 0.2266142100000000, -0.0338120700000000, 0.0436180800000000 ] - [ -0.0032955000000000, -0.0013948000000000, -0.0009740100000000 ] - [ -0.0000659100000000, 0.0032402200000000, 0.0031298400000000 ] - [ -0.0051709100000000, 0.0003269200000000, -0.0009749300000000 ] - [ 0.0039139400000000, 0.0004969800000000, -0.0004302500000000 ] - [ -0.0053629900000000, -0.0012789900000000, 0.0014333300000000 ] - [ -0.0119895600000000, -0.0190284900000000, 0.0010161200000000 ] - [ -0.0007353600000000, 0.0004103300000000, -0.0006831600000000 ] - [ -0.0008945700000000, 0.0000789300000000, 0.0015231100000000 ] - [ -0.0014144000000000, -0.0004049900000000, -0.0006319300000000 ] - [ -0.0027633800000000, -0.0038504000000000, 0.0109604300000000 ] - [ -0.0023620800000000, -0.0021929000000000, -0.0035416800000000 ] - [ 0.0012926000000000, 0.0023566300000000, -0.0009014500000000 ] - [ -0.0113584500000000, 0.0082798700000000, 0.0154589600000000 ] - [ -0.0037786200000000, 0.0004306600000000, -0.0017269000000000 ] - [ -0.0189697600000000, -0.0001359900000000, -0.0121325100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.4797653700000000, 0.0022304000000000, -0.0094288300000000 ] - [ 0.0128325600000000, -0.0058877200000000, -0.0074313800000000 ] - [ 0.0019895200000000, 0.0017258000000000, 0.0037001600000000 ] - [ -0.0043090300000000, -0.0045902100000000, 0.0039857000000000 ] - [ -0.0030825400000000, 0.0085731200000000, -0.0004540600000000 ] - [ -0.0022847500000000, -0.0005200000000000, 0.0015077200000000 ] - [ -0.0059927800000000, 0.0005211300000000, 0.0007043700000000 ] - [ 0.0049885200000000, -0.0011874300000000, -0.0009043200000000 ] - [ -0.0029211600000000, 0.0003795400000000, 0.0002923700000000 ] - [ -0.0065908800000000, -0.0017281800000000, -0.0023609000000000 ] - [ -0.0271834000000000, 0.0059129000000000, 0.0358423500000000 ] - [ 0.0028281500000000, -0.0178746100000000, -0.0030874300000000 ] - [ 0.0037490300000000, 0.0085946200000000, 0.0162315300000000 ] - [ -0.0770769900000000, -0.0051830300000000, 0.0058104900000000 ] - [ 0.0087680900000000, 0.0052416300000000, 0.0015793500000000 ] - [ -0.0193403100000000, -0.0011860300000000, -0.0096242900000000 ] - [ 0.0026834000000000, 0.0007453200000000, 0.0006342000000000 ] - [ -0.0015627300000000, 0.0048688900000000, 0.0026669900000000 ] - [ 0.0025974000000000, -0.0113353500000000, -0.0047462300000000 ] - [ -0.0129112400000000, -0.0015279300000000, -0.0013307100000000 ] - [ 0.0165070900000000, 0.0004274400000000, -0.0034803900000000 ] - [ -0.0101603400000000, -0.0003363200000000, -0.0004447200000000 ] - [ -0.0000381300000000, 0.0021486600000000, -0.0014818500000000 ] - [ -0.0370952900000000, 0.0342178300000000, -0.0073848700000000 ] - [ -0.0952272000000000, -0.0377203300000000, 0.0969350100000000 ] - [ -0.0511047800000000, -0.0369784100000000, -0.0531792900000000 ] - [ -0.0003189700000000, 0.0030535200000000, -0.0021420300000000 ] - [ -0.0003968400000000, 0.0019120800000000, 0.0015690000000000 ] - [ 0.0018831700000000, -0.0007720500000000, -0.0043610100000000 ] - [ 0.0004268800000000, -0.0016927400000000, -0.0011398900000000 ] - [ -0.0012995000000000, -0.0016568600000000, 0.0005614000000000 ] - [ -0.0004871500000000, 0.0002578800000000, -0.0001941400000000 ] - [ -0.2426453200000000, 0.0380591000000000, -0.0455758400000000 ] - [ 0.0046667800000000, 0.0013981300000000, 0.0026227400000000 ] - [ -0.0013001100000000, -0.0032536800000000, -0.0014887700000000 ] - [ 0.0051875200000000, -0.0016922900000000, -0.0006666800000000 ] - [ -0.0039324200000000, 0.0008615200000000, -0.0012174000000000 ] - [ 0.0053838500000000, -0.0000797900000000, 0.0002089900000000 ] - [ 0.0106583000000000, 0.0190810100000000, -0.0026472200000000 ] - [ 0.0020971800000000, -0.0004135600000000, -0.0009643200000000 ] - [ 0.0008937800000000, -0.0004051800000000, -0.0015260300000000 ] - [ 0.0010898700000000, 0.0004072200000000, 0.0006373100000000 ] - [ 0.0031173000000000, 0.0038640700000000, -0.0110291500000000 ] - [ 0.0023614000000000, 0.0025324400000000, 0.0035506900000000 ] - [ -0.0012664700000000, -0.0020587500000000, 0.0008730000000000 ] - [ 0.0116958900000000, -0.0083041200000000, -0.0154683200000000 ] - [ 0.0034522200000000, -0.0004346800000000, 0.0017333400000000 ] - [ 0.0189050800000000, -0.0001949900000000, 0.0121133900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0081936900000000, -0.0189412400000000, -0.4857460300000000 ] - [ -0.0070024900000000, 0.0357776200000000, 0.0536708700000000 ] - [ -0.0040553600000000, 0.0027226700000000, -0.0000497400000000 ] - [ 0.0036247100000000, -0.0043282600000000, 0.0220792200000000 ] - [ 0.0000989100000000, 0.0158042900000000, -0.0045315900000000 ] - [ 0.0011458700000000, 0.0010670600000000, 0.0070939600000000 ] - [ -0.0003396700000000, -0.0018669500000000, 0.0071016000000000 ] - [ -0.0005368400000000, 0.0099800400000000, 0.0026661900000000 ] - [ 0.0000715400000000, 0.0006559400000000, 0.0035835300000000 ] - [ -0.0019886800000000, 0.0033316500000000, -0.0000334500000000 ] - [ -0.0361395800000000, 0.0078606900000000, 0.0534855900000000 ] - [ -0.0034312900000000, 0.0027288400000000, -0.0036757400000000 ] - [ -0.0165992300000000, -0.0008138900000000, -0.0045746400000000 ] - [ 0.0055306900000000, 0.0019410900000000, -0.0083631900000000 ] - [ -0.0012402300000000, -0.0062503100000000, -0.0083731800000000 ] - [ -0.0092532200000000, 0.0012591100000000, 0.0026912000000000 ] - [ -0.0003640000000000, 0.0005119200000000, -0.0006686200000000 ] - [ 0.0014730700000000, -0.0174832100000000, -0.0049222300000000 ] - [ 0.0041827400000000, -0.0177260700000000, -0.0066851300000000 ] - [ 0.0177687300000000, -0.0056010500000000, -0.0083363500000000 ] - [ 0.0175065400000000, -0.0001222200000000, -0.0065856200000000 ] - [ 0.0043345000000000, 0.0007195300000000, 0.0033861200000000 ] - [ -0.0015394700000000, 0.0001813000000000, -0.0051206600000000 ] - [ 0.0071511800000000, -0.0440281800000000, 0.0393063400000000 ] - [ -0.0969407900000000, -0.0534381600000000, 0.1698495800000000 ] - [ 0.0566109000000000, 0.1037518500000000, 0.1777648600000000 ] - [ 0.0009560600000000, -0.0014592700000000, 0.0019189100000000 ] - [ -0.0072287600000000, -0.0024425500000000, -0.0194147200000000 ] - [ 0.0039063100000000, 0.0004729600000000, -0.0032853900000000 ] - [ -0.0001512000000000, -0.0038986300000000, -0.0032887300000000 ] - [ 0.0001046100000000, -0.0017618300000000, 0.0023705700000000 ] - [ -0.0023469900000000, -0.0016108100000000, -0.0047844500000000 ] - [ 0.0449133600000000, -0.0058217300000000, 0.0415502600000000 ] - [ 0.0023764500000000, -0.0032194500000000, 0.0003391000000000 ] - [ 0.0019637100000000, -0.0019512600000000, 0.0015359900000000 ] - [ 0.0019397100000000, -0.0033225500000000, -0.0001180700000000 ] - [ 0.0032139500000000, -0.0010077100000000, -0.0012987200000000 ] - [ -0.0001910000000000, 0.0001696700000000, -0.0034751200000000 ] - [ -0.0021182300000000, -0.0043687300000000, 0.0017523400000000 ] - [ 0.0008534000000000, 0.0003585300000000, -0.0023151000000000 ] - [ 0.0013703300000000, -0.0004121100000000, -0.0019445800000000 ] - [ 0.0000895600000000, -0.0013723900000000, -0.0019490500000000 ] - [ 0.0027299500000000, 0.0072129000000000, -0.0194308900000000 ] - [ 0.0014496700000000, -0.0006351400000000, 0.0019065700000000 ] - [ -0.0037737800000000, 0.0016559700000000, 0.0086610700000000 ] - [ -0.0013493800000000, 0.0037922300000000, 0.0087144300000000 ] - [ 0.0012932800000000, 0.0023522500000000, -0.0047976300000000 ] - [ 0.0017367700000000, -0.0004244400000000, 0.0023403100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023219900000000, 0.0007742500000000, -0.0003556700000000 ] - [ -0.0048267500000000, -0.0036009400000000, -0.0019529700000000 ] - [ -0.0168800500000000, 0.0052314400000000, 0.0175318300000000 ] - [ 0.0097538500000000, -0.0194360000000000, -0.0043499900000000 ] - [ 0.0124906900000000, 0.0109586600000000, 0.0177503500000000 ] - [ 0.2263860000000000, 0.0325900200000000, -0.0427082500000000 ] - [ 0.0105145000000000, 0.0186738700000000, 0.0043513100000000 ] - [ -0.0161469000000000, -0.0044655800000000, -0.0174550600000000 ] - [ 0.2428754400000000, -0.0347242300000000, 0.0463305800000000 ] - [ 0.0132809500000000, -0.0116974900000000, -0.0177424200000000 ] - [ 0.0035613400000000, 0.0017602900000000, 0.0032197000000000 ] - [ -0.0057432200000000, -0.0025146700000000, 0.0001954700000000 ] - [ -0.0055439900000000, 0.0028939700000000, 0.0019403000000000 ] - [ -0.0030492100000000, -0.0000508000000000, 0.0003628900000000 ] - [ -0.0050171600000000, 0.0017746500000000, -0.0001760100000000 ] - [ 0.0042975800000000, -0.0010300700000000, -0.0032108000000000 ] - [ -0.6017474000000000, 0.0036363700000000, -0.0029168600000000 ] - [ 0.0035903100000000, 0.0039549400000000, 0.0034050800000000 ] - [ -0.0024722600000000, -0.0039711700000000, -0.0013332000000000 ] - [ 0.0049025300000000, -0.0006948900000000, -0.0008190000000000 ] - [ -0.0046601900000000, 0.0006888300000000, -0.0008220000000000 ] - [ 0.0050337800000000, -0.0006861800000000, 0.0008172100000000 ] - [ 0.0113201900000000, 0.0285070800000000, -0.0053035800000000 ] - [ 0.0017639900000000, -0.0011742200000000, -0.0008064800000000 ] - [ 0.0002774500000000, -0.0004580400000000, -0.0009463700000000 ] - [ 0.0006765800000000, 0.0007691400000000, 0.0009307200000000 ] - [ 0.0026497500000000, 0.0012684500000000, -0.0038381200000000 ] - [ 0.0009456200000000, 0.0030294800000000, 0.0029881800000000 ] - [ 0.0009345600000000, -0.0027175200000000, -0.0029786900000000 ] - [ 0.0154714000000000, -0.0119517700000000, -0.0269250500000000 ] - [ 0.0023419500000000, -0.0012571400000000, 0.0038055600000000 ] - [ 0.0344208400000000, 0.0016172700000000, 0.0214493200000000 ] - [ 0.0027320000000000, 0.0006927200000000, 0.0008188700000000 ] - [ -0.0011002900000000, 0.0039768500000000, 0.0029702200000000 ] - [ 0.0022049900000000, -0.0039942400000000, -0.0017790200000000 ] - [ -0.0118428500000000, -0.0006972500000000, -0.0008293500000000 ] - [ 0.0161628100000000, 0.0006839400000000, -0.0008343000000000 ] - [ -0.0104712900000000, -0.0006822000000000, 0.0008168500000000 ] - [ 0.0003824200000000, 0.0011825000000000, -0.0008377800000000 ] - [ 0.0127109400000000, -0.0286511900000000, 0.0037446000000000 ] - [ 0.0349553700000000, -0.0019150100000000, -0.0216977600000000 ] - [ 0.0152890500000000, 0.0120173100000000, 0.0271845200000000 ] - [ -0.0013442600000000, 0.0036572500000000, -0.0022153000000000 ] - [ 0.0008171200000000, 0.0016020100000000, 0.0047991800000000 ] - [ 0.0008258100000000, -0.0012853300000000, -0.0047994900000000 ] - [ 0.0009870700000000, -0.0007732100000000, -0.0009326200000000 ] - [ -0.0016621300000000, -0.0036577500000000, 0.0022121400000000 ] - [ 0.0002730700000000, 0.0001456100000000, 0.0009412600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003014800000000, -0.0010563900000000, -0.0001717800000000 ] - [ -0.0006464100000000, 0.0002513600000000, -0.0026362800000000 ] - [ -0.0006089800000000, 0.0026000400000000, 0.0007772300000000 ] - [ -0.0007016600000000, -0.0116760700000000, -0.0014174800000000 ] - [ 0.0004966200000000, -0.0036068500000000, -0.0048765700000000 ] - [ 0.0359131500000000, 0.0381436200000000, -0.0065965800000000 ] - [ 0.0007016600000000, -0.0116760700000000, -0.0014174800000000 ] - [ 0.0006089800000000, 0.0026000400000000, 0.0007772300000000 ] - [ -0.0359131500000000, 0.0381436200000000, -0.0065965800000000 ] - [ -0.0004966200000000, -0.0036068500000000, -0.0048765700000000 ] - [ -0.0001775700000000, -0.0036178600000000, 0.0016853700000000 ] - [ -0.0009604100000000, -0.0009988600000000, -0.0008484400000000 ] - [ 0.0006464100000000, 0.0002513600000000, -0.0026362800000000 ] - [ -0.0003014800000000, -0.0010563900000000, -0.0001717800000000 ] - [ 0.0009604100000000, -0.0009988600000000, -0.0008484400000000 ] - [ 0.0001775700000000, -0.0036178600000000, 0.0016853700000000 ] - [ 0.0000000000000000, -0.0664472600000000, 0.0174202600000000 ] - [ 0.0009795500000000, -0.0017807800000000, 0.0010718600000000 ] - [ -0.0009820500000000, 0.0028864200000000, 0.0012498600000000 ] - [ 0.0000000000000000, -0.0007644900000000, -0.0002047700000000 ] - [ 0.0000000000000000, 0.0018538600000000, -0.0013375000000000 ] - [ 0.0000000000000000, -0.0005510200000000, 0.0010398400000000 ] - [ 0.0161683600000000, 0.0119526200000000, -0.0045258000000000 ] - [ 0.0005401900000000, 0.0010721700000000, -0.0007326700000000 ] - [ 0.0000848600000000, 0.0005511000000000, -0.0003144000000000 ] - [ -0.0000926700000000, 0.0005086900000000, 0.0008770100000000 ] - [ 0.0004009900000000, -0.0003976200000000, 0.0001890900000000 ] - [ 0.0013562400000000, 0.0016158100000000, 0.0024511000000000 ] - [ -0.0013562400000000, 0.0016158100000000, 0.0024511000000000 ] - [ -0.0086192300000000, -0.0031905800000000, 0.0078558900000000 ] - [ -0.0004009900000000, -0.0003976200000000, 0.0001890900000000 ] - [ -0.0043676700000000, -0.0057696800000000, -0.0024234200000000 ] - [ 0.0000000000000000, 0.0011018000000000, 0.0008712600000000 ] - [ 0.0009820500000000, 0.0028864200000000, 0.0012498600000000 ] - [ -0.0009795500000000, -0.0017807800000000, 0.0010718600000000 ] - [ 0.0000000000000000, -0.0001599100000000, 0.0007882900000000 ] - [ 0.0000000000000000, 0.0001333300000000, -0.0011189600000000 ] - [ 0.0000000000000000, 0.0021732900000000, 0.0008879200000000 ] - [ -0.0005401900000000, 0.0010721700000000, -0.0007326700000000 ] - [ -0.0161683600000000, 0.0119526200000000, -0.0045258000000000 ] - [ 0.0043676700000000, -0.0057696800000000, -0.0024234200000000 ] - [ 0.0086192300000000, -0.0031905800000000, 0.0078558900000000 ] - [ 0.0002065100000000, 0.0033326300000000, -0.0024217100000000 ] - [ 0.0007134300000000, 0.0005104400000000, 0.0016345400000000 ] - [ -0.0007134300000000, 0.0005104400000000, 0.0016345400000000 ] - [ 0.0000926700000000, 0.0005086900000000, 0.0008770100000000 ] - [ -0.0002065100000000, 0.0033326300000000, -0.0024217100000000 ] - [ -0.0000848600000000, 0.0005511000000000, -0.0003144000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004235100000000, 0.0017846300000000, 0.0001711700000000 ] - [ 0.0013744200000000, -0.0009846800000000, 0.0026456100000000 ] - [ -0.0001061000000000, -0.0018965100000000, -0.0008137100000000 ] - [ -0.0000116500000000, 0.0109698000000000, 0.0014179600000000 ] - [ -0.0011876100000000, 0.0029234400000000, 0.0049025600000000 ] - [ -0.0358798200000000, -0.0368361300000000, 0.0063809600000000 ] - [ 0.0000116500000000, 0.0109698000000000, 0.0014179600000000 ] - [ 0.0001061000000000, -0.0018965100000000, -0.0008137100000000 ] - [ 0.0358798200000000, -0.0368361300000000, 0.0063809600000000 ] - [ 0.0011876100000000, 0.0029234400000000, 0.0049025600000000 ] - [ -0.0005436300000000, 0.0043500500000000, -0.0016948600000000 ] - [ 0.0002384300000000, 0.0002844100000000, 0.0008524500000000 ] - [ -0.0013744200000000, -0.0009846800000000, 0.0026456100000000 ] - [ -0.0004235100000000, 0.0017846300000000, 0.0001711700000000 ] - [ -0.0002384300000000, 0.0002844100000000, 0.0008524500000000 ] - [ 0.0005436300000000, 0.0043500500000000, -0.0016948600000000 ] - [ 0.0000000000000000, 0.0669769700000000, -0.0155274100000000 ] - [ 0.0003872800000000, 0.0017951300000000, 0.0005749600000000 ] - [ -0.0003896500000000, -0.0029042400000000, 0.0003976800000000 ] - [ 0.0000000000000000, -0.0006064500000000, -0.0014415300000000 ] - [ 0.0000000000000000, -0.0004924600000000, -0.0003046600000000 ] - [ 0.0000000000000000, -0.0008146100000000, 0.0006060700000000 ] - [ -0.0177934200000000, -0.0120852000000000, 0.0029650500000000 ] - [ 0.0008287400000000, -0.0010790900000000, -0.0009122800000000 ] - [ -0.0000860200000000, -0.0008828400000000, 0.0003173000000000 ] - [ -0.0002379400000000, -0.0005087600000000, -0.0008800100000000 ] - [ -0.0000715700000000, 0.0003955000000000, -0.0001843500000000 ] - [ -0.0013618100000000, -0.0012867300000000, -0.0024619200000000 ] - [ 0.0013618100000000, -0.0012867300000000, -0.0024619200000000 ] - [ 0.0089441200000000, 0.0031396500000000, -0.0078564500000000 ] - [ 0.0000715700000000, 0.0003955000000000, -0.0001843500000000 ] - [ 0.0043907600000000, 0.0054448000000000, 0.0024342100000000 ] - [ 0.0000000000000000, 0.0002691500000000, 0.0007737900000000 ] - [ 0.0003896500000000, -0.0029042400000000, 0.0003976800000000 ] - [ -0.0003872800000000, 0.0017951300000000, 0.0005749600000000 ] - [ 0.0000000000000000, -0.0012207700000000, -0.0024270400000000 ] - [ 0.0000000000000000, 0.0012360900000000, -0.0005177900000000 ] - [ 0.0000000000000000, -0.0035459800000000, 0.0007604100000000 ] - [ -0.0008287400000000, -0.0010790900000000, -0.0009122800000000 ] - [ 0.0177934200000000, -0.0120852000000000, 0.0029650500000000 ] - [ -0.0043907600000000, 0.0054448000000000, 0.0024342100000000 ] - [ -0.0089441200000000, 0.0031396500000000, -0.0078564500000000 ] - [ 0.0001214200000000, -0.0033401900000000, 0.0024288200000000 ] - [ -0.0007149000000000, -0.0001840200000000, -0.0016460600000000 ] - [ 0.0007149000000000, -0.0001840200000000, -0.0016460600000000 ] - [ 0.0002379400000000, -0.0005087600000000, -0.0008800100000000 ] - [ -0.0001214200000000, -0.0033401900000000, 0.0024288200000000 ] - [ 0.0000860200000000, -0.0008828400000000, 0.0003173000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005534600000000, 0.0002243800000000, -0.0015003600000000 ] - [ 0.0005203000000000, -0.0026751700000000, 0.0007040800000000 ] - [ 0.0023099400000000, -0.0014739900000000, -0.0057744900000000 ] - [ -0.0016269200000000, 0.0014488500000000, 0.0025661000000000 ] - [ 0.0001515300000000, -0.0059388600000000, -0.0075164600000000 ] - [ -0.0446974500000000, -0.0060595900000000, 0.0401123400000000 ] - [ 0.0016269200000000, 0.0014488500000000, 0.0025661000000000 ] - [ -0.0023099400000000, -0.0014739900000000, -0.0057744900000000 ] - [ 0.0446974500000000, -0.0060595900000000, 0.0401123400000000 ] - [ -0.0001515300000000, -0.0059388600000000, -0.0075164600000000 ] - [ 0.0000291000000000, -0.0014383700000000, -0.0004802700000000 ] - [ -0.0009781700000000, 0.0002912400000000, -0.0043092900000000 ] - [ -0.0005203000000000, -0.0026751700000000, 0.0007040800000000 ] - [ -0.0005534600000000, 0.0002243800000000, -0.0015003600000000 ] - [ 0.0009781700000000, 0.0002912400000000, -0.0043092900000000 ] - [ -0.0000291000000000, -0.0014383700000000, -0.0004802700000000 ] - [ 0.0000000000000000, 0.0170109600000000, -0.0688395000000000 ] - [ 0.0011069200000000, 0.0021538700000000, 0.0013562000000000 ] - [ -0.0009306000000000, 0.0025977900000000, 0.0013527200000000 ] - [ 0.0000000000000000, -0.0000659800000000, -0.0010336600000000 ] - [ 0.0000000000000000, 0.0011986600000000, -0.0006522600000000 ] - [ 0.0000000000000000, -0.0008963600000000, 0.0020736200000000 ] - [ -0.0044268800000000, -0.0045236900000000, -0.0069252000000000 ] - [ 0.0005927500000000, -0.0000138800000000, 0.0000336000000000 ] - [ -0.0005108500000000, 0.0000947200000000, 0.0009675700000000 ] - [ -0.0001453900000000, 0.0006272900000000, 0.0006536300000000 ] - [ -0.0002131000000000, -0.0011794600000000, 0.0029471300000000 ] - [ -0.0004215900000000, -0.0000576100000000, -0.0015527800000000 ] - [ 0.0004215900000000, -0.0000576100000000, -0.0015527800000000 ] - [ -0.0143192700000000, 0.0053617800000000, 0.0059134500000000 ] - [ 0.0002131000000000, -0.0011794600000000, 0.0029471300000000 ] - [ 0.0147857300000000, 0.0002499000000000, 0.0011226600000000 ] - [ 0.0000000000000000, 0.0007326600000000, 0.0012420800000000 ] - [ 0.0009306000000000, 0.0025977900000000, 0.0013527200000000 ] - [ -0.0011069200000000, 0.0021538700000000, 0.0013562000000000 ] - [ 0.0000000000000000, 0.0009293700000000, 0.0014202500000000 ] - [ 0.0000000000000000, 0.0009822200000000, 0.0006121700000000 ] - [ 0.0000000000000000, -0.0007438500000000, -0.0003406100000000 ] - [ -0.0005927500000000, -0.0000138800000000, 0.0000336000000000 ] - [ 0.0044268800000000, -0.0045236900000000, -0.0069252000000000 ] - [ -0.0147857300000000, 0.0002499000000000, 0.0011226600000000 ] - [ 0.0143192700000000, 0.0053617800000000, 0.0059134500000000 ] - [ 0.0001871800000000, 0.0002483200000000, -0.0005435800000000 ] - [ 0.0015359900000000, 0.0004886300000000, 0.0036319000000000 ] - [ -0.0015359900000000, 0.0004886300000000, 0.0036319000000000 ] - [ 0.0001453900000000, 0.0006272900000000, 0.0006536300000000 ] - [ -0.0001871800000000, 0.0002483200000000, -0.0005435800000000 ] - [ 0.0005108500000000, 0.0000947200000000, 0.0009675700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001733900000000, 0.0004985900000000, 0.0014960500000000 ] - [ 0.0002071200000000, 0.0019473900000000, -0.0007130000000000 ] - [ -0.0030348100000000, 0.0021898600000000, 0.0057332500000000 ] - [ 0.0009123900000000, -0.0022118100000000, -0.0025790100000000 ] - [ -0.0008597700000000, 0.0052025900000000, 0.0075117700000000 ] - [ 0.0444027900000000, 0.0068665600000000, -0.0407507000000000 ] - [ -0.0009123900000000, -0.0022118100000000, -0.0025790100000000 ] - [ 0.0030348100000000, 0.0021898600000000, 0.0057332500000000 ] - [ -0.0444027900000000, 0.0068665600000000, -0.0407507000000000 ] - [ 0.0008597700000000, 0.0052025900000000, 0.0075117700000000 ] - [ -0.0007535100000000, 0.0021548000000000, 0.0004846200000000 ] - [ 0.0002484200000000, -0.0010160200000000, 0.0043000300000000 ] - [ -0.0002071200000000, 0.0019473900000000, -0.0007130000000000 ] - [ -0.0001733900000000, 0.0004985900000000, 0.0014960500000000 ] - [ -0.0002484200000000, -0.0010160200000000, 0.0043000300000000 ] - [ 0.0007535100000000, 0.0021548000000000, 0.0004846200000000 ] - [ 0.0000000000000000, -0.0159366600000000, 0.0718133700000000 ] - [ 0.0002571400000000, -0.0021493800000000, 0.0002960800000000 ] - [ -0.0004381700000000, -0.0025891100000000, 0.0002916200000000 ] - [ 0.0000000000000000, -0.0013047700000000, -0.0006135200000000 ] - [ 0.0000000000000000, 0.0001692200000000, -0.0009966700000000 ] - [ 0.0000000000000000, -0.0004663700000000, -0.0004228400000000 ] - [ 0.0030600600000000, 0.0045250800000000, 0.0052480800000000 ] - [ 0.0007748100000000, 0.0000159000000000, -0.0016796600000000 ] - [ 0.0005111600000000, -0.0004130800000000, -0.0009674900000000 ] - [ -0.0001751600000000, -0.0006255400000000, -0.0006513100000000 ] - [ 0.0005334800000000, 0.0011754500000000, -0.0029379100000000 ] - [ 0.0004237000000000, 0.0003804900000000, 0.0015541800000000 ] - [ -0.0004237000000000, 0.0003804900000000, 0.0015541800000000 ] - [ 0.0144360700000000, -0.0052916800000000, -0.0058671200000000 ] - [ -0.0005334800000000, 0.0011754500000000, -0.0029379100000000 ] - [ -0.0148356000000000, -0.0005428500000000, -0.0011049700000000 ] - [ 0.0000000000000000, 0.0006391900000000, 0.0004060200000000 ] - [ 0.0004381700000000, -0.0025891100000000, 0.0002916200000000 ] - [ -0.0002571400000000, -0.0021493800000000, 0.0002960800000000 ] - [ 0.0000000000000000, -0.0022892200000000, -0.0030536800000000 ] - [ 0.0000000000000000, 0.0003821100000000, -0.0022541700000000 ] - [ 0.0000000000000000, -0.0006166900000000, 0.0019878700000000 ] - [ -0.0007748100000000, 0.0000159000000000, -0.0016796600000000 ] - [ -0.0030600600000000, 0.0045250800000000, 0.0052480800000000 ] - [ 0.0148356000000000, -0.0005428500000000, -0.0011049700000000 ] - [ -0.0144360700000000, -0.0052916800000000, -0.0058671200000000 ] - [ 0.0001320000000000, -0.0002378100000000, 0.0005321700000000 ] - [ -0.0015323200000000, -0.0001678500000000, -0.0036298800000000 ] - [ 0.0015323200000000, -0.0001678500000000, -0.0036298800000000 ] - [ 0.0001751600000000, -0.0006255400000000, -0.0006513100000000 ] - [ -0.0001320000000000, -0.0002378100000000, 0.0005321700000000 ] - [ -0.0005111600000000, -0.0004130800000000, -0.0009674900000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0955795400000000, 0.0366395000000000, -0.0982116800000000 ] - [ 0.0007550500000000, 0.0035040400000000, 0.0072292200000000 ] - [ -0.0012638400000000, 0.0007668800000000, 0.0013678400000000 ] - [ 0.0000556000000000, -0.0042079400000000, 0.0072123300000000 ] - [ 0.0009286300000000, 0.0078961300000000, -0.0037730900000000 ] - [ 0.0001326400000000, -0.0000724700000000, 0.0023443100000000 ] - [ -0.0015106000000000, -0.0020640900000000, 0.0039141700000000 ] - [ 0.0008455200000000, 0.0007943000000000, 0.0023550600000000 ] - [ -0.0005260900000000, -0.0000456300000000, 0.0013735500000000 ] - [ -0.0019875100000000, 0.0026997200000000, -0.0014547800000000 ] - [ 0.0961662900000000, -0.0372929100000000, -0.1024011400000000 ] - [ -0.0027416800000000, -0.0033945400000000, -0.0014527900000000 ] - [ -0.0022586800000000, 0.0013194600000000, 0.0038906400000000 ] - [ -0.0192791200000000, -0.0012648800000000, -0.0017601700000000 ] - [ 0.0016317000000000, -0.0086861800000000, -0.0037932000000000 ] - [ -0.0186022500000000, 0.0020117500000000, -0.0017383200000000 ] - [ 0.0002667300000000, 0.0007711400000000, 0.0003133300000000 ] - [ 0.0002902300000000, -0.0012644300000000, -0.0003554600000000 ] - [ -0.0039074200000000, -0.0119372200000000, -0.0044857600000000 ] - [ 0.0008358700000000, -0.0013997900000000, -0.0023579900000000 ] - [ 0.0349487300000000, -0.0037306500000000, -0.0157886600000000 ] - [ 0.0009553800000000, 0.0006796700000000, 0.0012482400000000 ] - [ -0.0010844900000000, 0.0012614600000000, -0.0020005400000000 ] - [ -0.0024240100000000, 0.0120320000000000, -0.0061658500000000 ] - [ -0.2301810300000000, 0.0012390800000000, 0.2633732400000000 ] - [ -0.0029866100000000, -0.0031971500000000, -0.0117855700000000 ] - [ 0.0006111300000000, 0.0005745800000000, -0.0004368000000000 ] - [ -0.0023784900000000, 0.0001568300000000, -0.0052118800000000 ] - [ 0.0016330600000000, 0.0001612600000000, -0.0026694200000000 ] - [ -0.0001911500000000, -0.0018618100000000, -0.0009315400000000 ] - [ -0.0005060700000000, 0.0018782500000000, -0.0009396900000000 ] - [ -0.0009638500000000, -0.0001586900000000, -0.0017666600000000 ] - [ 0.0344265500000000, 0.0050339700000000, -0.0138368500000000 ] - [ 0.0040262100000000, -0.0036804500000000, 0.0010640600000000 ] - [ -0.0001707000000000, -0.0007671900000000, 0.0002000700000000 ] - [ 0.0009223400000000, -0.0020406000000000, -0.0004045600000000 ] - [ 0.0002821300000000, 0.0005959000000000, -0.0013354200000000 ] - [ 0.0008050100000000, 0.0000340200000000, -0.0007085200000000 ] - [ 0.0026435200000000, 0.0036348500000000, -0.0005774300000000 ] - [ 0.0011859400000000, 0.0007759800000000, -0.0014524700000000 ] - [ 0.0008003000000000, -0.0001576700000000, -0.0011984000000000 ] - [ 0.0002899800000000, -0.0005793700000000, -0.0004387300000000 ] - [ -0.0027574100000000, 0.0031603600000000, -0.0117407800000000 ] - [ 0.0017640700000000, 0.0001546600000000, 0.0021714000000000 ] - [ -0.0025333500000000, 0.0001652100000000, 0.0037372300000000 ] - [ 0.0038837700000000, -0.0018593600000000, -0.0031336600000000 ] - [ 0.0035879600000000, 0.0018807700000000, -0.0031722100000000 ] - [ 0.0080004900000000, -0.0001587500000000, 0.0056852900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0385257800000000, 0.0513231000000000, -0.0548613600000000 ] - [ 0.0021012500000000, -0.0032796800000000, -0.0025758200000000 ] - [ -0.0006024200000000, -0.0008888000000000, 0.0002497100000000 ] - [ -0.0021012500000000, -0.0032796800000000, 0.0025758200000000 ] - [ 0.0018430100000000, -0.0118690200000000, 0.0014983600000000 ] - [ 0.0000579800000000, -0.0032489000000000, -0.0014476500000000 ] - [ -0.0005701400000000, -0.0006128900000000, -0.0003160900000000 ] - [ -0.0000579800000000, -0.0032489000000000, 0.0014476500000000 ] - [ 0.0006024200000000, -0.0008888000000000, -0.0002497100000000 ] - [ 0.0027183800000000, 0.0001110300000000, -0.0007939600000000 ] - [ -0.0385257800000000, 0.0513231000000000, 0.0548613600000000 ] - [ -0.0027183800000000, 0.0001110300000000, 0.0007939600000000 ] - [ 0.0005701400000000, -0.0006128900000000, 0.0003160900000000 ] - [ -0.0004112000000000, 0.0014968000000000, -0.0002641500000000 ] - [ -0.0018430100000000, -0.0118690200000000, -0.0014983600000000 ] - [ 0.0004112000000000, 0.0014968000000000, 0.0002641500000000 ] - [ -0.0003028800000000, 0.0013957400000000, 0.0010806400000000 ] - [ 0.0004453800000000, 0.0024862500000000, 0.0012007700000000 ] - [ -0.0094016600000000, 0.0152743500000000, 0.0150608500000000 ] - [ -0.0014377000000000, -0.0003340500000000, -0.0005021000000000 ] - [ 0.0017354900000000, -0.0049142500000000, -0.0012054000000000 ] - [ 0.0028679700000000, 0.0007707500000000, 0.0010450100000000 ] - [ -0.0004453800000000, 0.0024862500000000, -0.0012007700000000 ] - [ 0.0094016600000000, 0.0152743500000000, -0.0150608500000000 ] - [ 0.0000000000000000, -0.1004453600000000, 0.0000000000000000 ] - [ -0.0030664900000000, -0.0028828700000000, 0.0105025900000000 ] - [ 0.0005092500000000, 0.0004523100000000, -0.0005899100000000 ] - [ 0.0000000000000000, 0.0008113800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001710600000000, 0.0000000000000000 ] - [ 0.0001980600000000, 0.0037295500000000, 0.0022650000000000 ] - [ -0.0001980600000000, 0.0037295500000000, -0.0022650000000000 ] - [ 0.0000000000000000, 0.0007942000000000, 0.0000000000000000 ] - [ -0.0017354900000000, -0.0049142500000000, 0.0012054000000000 ] - [ 0.0006380100000000, -0.0014917500000000, 0.0008012500000000 ] - [ -0.0007496200000000, 0.0008285400000000, 0.0008431400000000 ] - [ -0.0028679700000000, 0.0007707500000000, -0.0010450100000000 ] - [ 0.0003028800000000, 0.0013957400000000, -0.0010806400000000 ] - [ 0.0014377000000000, -0.0003340500000000, 0.0005021000000000 ] - [ -0.0006380100000000, -0.0014917500000000, -0.0008012500000000 ] - [ 0.0007496200000000, 0.0008285400000000, -0.0008431400000000 ] - [ 0.0000000000000000, 0.0001459400000000, 0.0000000000000000 ] - [ -0.0005092500000000, 0.0004523100000000, 0.0005899100000000 ] - [ 0.0030664900000000, -0.0028828700000000, -0.0105025900000000 ] - [ 0.0000000000000000, 0.0001551700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0030370100000000, 0.0000000000000000 ] - [ 0.0002041000000000, -0.0003482100000000, -0.0003260400000000 ] - [ -0.0002041000000000, -0.0003482100000000, 0.0003260400000000 ] - [ 0.0000000000000000, -0.0006654500000000, 0.0000000000000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0379728600000000, -0.0498262200000000, 0.0551188500000000 ] - [ -0.0013880500000000, 0.0025927200000000, 0.0025949100000000 ] - [ -0.0001170700000000, 0.0016172800000000, -0.0002520800000000 ] - [ 0.0013880500000000, 0.0025927200000000, -0.0025949100000000 ] - [ -0.0025752500000000, 0.0111836000000000, -0.0015107000000000 ] - [ -0.0007853400000000, 0.0039852900000000, 0.0014567000000000 ] - [ 0.0012965100000000, -0.0001006600000000, 0.0003084000000000 ] - [ 0.0007853400000000, 0.0039852900000000, -0.0014567000000000 ] - [ 0.0001170700000000, 0.0016172800000000, 0.0002520800000000 ] - [ -0.0020079500000000, -0.0008493100000000, 0.0007984800000000 ] - [ 0.0379728600000000, -0.0498262200000000, -0.0551188500000000 ] - [ 0.0020079500000000, -0.0008493100000000, -0.0007984800000000 ] - [ -0.0012965100000000, -0.0001006600000000, -0.0003084000000000 ] - [ -0.0003508100000000, -0.0007878300000000, 0.0002646700000000 ] - [ 0.0025752500000000, 0.0111836000000000, 0.0015107000000000 ] - [ 0.0003508100000000, -0.0007878300000000, -0.0002646700000000 ] - [ 0.0003043600000000, -0.0000365700000000, 0.0005662000000000 ] - [ 0.0009226400000000, -0.0025044600000000, 0.0004487300000000 ] - [ 0.0081563200000000, -0.0154962800000000, -0.0137012600000000 ] - [ 0.0014450700000000, -0.0010360000000000, -0.0011503600000000 ] - [ -0.0017959200000000, 0.0063011200000000, -0.0004046800000000 ] - [ -0.0028845400000000, -0.0021383300000000, 0.0006005600000000 ] - [ -0.0009226400000000, -0.0025044600000000, -0.0004487300000000 ] - [ -0.0081563200000000, -0.0154962800000000, 0.0137012600000000 ] - [ 0.0000000000000000, 0.0989964500000000, 0.0000000000000000 ] - [ 0.0027699400000000, 0.0028551800000000, -0.0105173100000000 ] - [ -0.0001899500000000, -0.0004535100000000, 0.0005900300000000 ] - [ 0.0000000000000000, -0.0004941800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001499300000000, 0.0000000000000000 ] - [ 0.0001224800000000, -0.0037472900000000, -0.0022768700000000 ] - [ -0.0001224800000000, -0.0037472900000000, 0.0022768700000000 ] - [ 0.0000000000000000, -0.0011232800000000, 0.0000000000000000 ] - [ 0.0017959200000000, 0.0063011200000000, 0.0004046800000000 ] - [ 0.0007283000000000, 0.0015075500000000, 0.0008478700000000 ] - [ -0.0006096700000000, -0.0008377900000000, 0.0008059200000000 ] - [ 0.0028845400000000, -0.0021383300000000, -0.0006005600000000 ] - [ -0.0003043600000000, -0.0000365700000000, -0.0005662000000000 ] - [ -0.0014450700000000, -0.0010360000000000, 0.0011503600000000 ] - [ -0.0007283000000000, 0.0015075500000000, -0.0008478700000000 ] - [ 0.0006096700000000, -0.0008377900000000, -0.0008059200000000 ] - [ 0.0000000000000000, -0.0004711000000000, 0.0000000000000000 ] - [ 0.0001899500000000, -0.0004535100000000, -0.0005900300000000 ] - [ -0.0027699400000000, 0.0028551800000000, 0.0105173100000000 ] - [ 0.0000000000000000, 0.0001698800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0027170500000000, 0.0000000000000000 ] - [ 0.0001257800000000, 0.0003438300000000, 0.0003180200000000 ] - [ -0.0001257800000000, 0.0003438300000000, -0.0003180200000000 ] - [ 0.0000000000000000, 0.0003446900000000, 0.0000000000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.1020321800000000, -0.0545353000000000, 0.1777256600000000 ] - [ 0.0019318300000000, -0.0113849000000000, -0.0194441300000000 ] - [ 0.0011655100000000, -0.0002774900000000, -0.0019483800000000 ] - [ 0.0011821400000000, 0.0106049800000000, -0.0194081300000000 ] - [ -0.0012426800000000, -0.0158486400000000, 0.0086859000000000 ] - [ -0.0005626700000000, 0.0020772000000000, -0.0048018300000000 ] - [ 0.0046991500000000, 0.0007765100000000, -0.0033053600000000 ] - [ 0.0001637800000000, -0.0013831700000000, -0.0047889200000000 ] - [ 0.0018833300000000, 0.0009927400000000, -0.0019547700000000 ] - [ 0.0039089200000000, -0.0025068700000000, 0.0019144600000000 ] - [ -0.0958104200000000, 0.0518094100000000, 0.1698921900000000 ] - [ 0.0031807500000000, 0.0017719600000000, 0.0019216100000000 ] - [ 0.0040082300000000, -0.0014951700000000, -0.0032754600000000 ] - [ 0.0117362000000000, 0.0009065500000000, 0.0023627000000000 ] - [ -0.0005296600000000, 0.0150820000000000, 0.0086975000000000 ] - [ 0.0125075400000000, -0.0001918200000000, 0.0023537200000000 ] - [ -0.0009421300000000, 0.0003703800000000, 0.0017933800000000 ] - [ 0.0008687300000000, 0.0038427300000000, 0.0037684200000000 ] - [ -0.0085073300000000, 0.0269905500000000, 0.0067342500000000 ] - [ -0.0048257000000000, 0.0009616300000000, 0.0028119200000000 ] - [ -0.0215860100000000, 0.0030944900000000, 0.0003445200000000 ] - [ -0.0029839700000000, -0.0031347300000000, -0.0007290700000000 ] - [ -0.0004952700000000, -0.0037986800000000, 0.0021185300000000 ] - [ -0.0072038500000000, -0.0271147900000000, 0.0050487200000000 ] - [ 0.2634486100000000, 0.0033843800000000, -0.4333904700000000 ] - [ -0.0107592600000000, 0.0118190500000000, 0.0395219600000000 ] - [ -0.0004254300000000, -0.0004351800000000, 0.0004130100000000 ] - [ 0.0052125500000000, 0.0001714700000000, 0.0132898000000000 ] - [ -0.0026690900000000, 0.0001633800000000, 0.0033272600000000 ] - [ 0.0004848900000000, 0.0031595100000000, 0.0015301200000000 ] - [ 0.0001583500000000, -0.0031458500000000, 0.0015173100000000 ] - [ 0.0017680600000000, -0.0001598800000000, 0.0037498200000000 ] - [ -0.0215552000000000, -0.0017586600000000, 0.0018854800000000 ] - [ -0.0017425200000000, 0.0022163700000000, 0.0002890700000000 ] - [ -0.0015599300000000, 0.0009340500000000, 0.0014767600000000 ] - [ -0.0029823600000000, 0.0017733000000000, -0.0023732900000000 ] - [ -0.0009460100000000, 0.0009974900000000, 0.0001412100000000 ] - [ -0.0047727300000000, -0.0023141100000000, 0.0044508000000000 ] - [ -0.0031073200000000, -0.0022095600000000, -0.0013627400000000 ] - [ -0.0001962600000000, -0.0009290400000000, -0.0001689900000000 ] - [ -0.0011982700000000, -0.0001631600000000, 0.0018325000000000 ] - [ -0.0007524700000000, 0.0004407100000000, 0.0004224100000000 ] - [ -0.0102619700000000, -0.0117089300000000, 0.0389072100000000 ] - [ -0.0021720900000000, 0.0001653900000000, -0.0026583400000000 ] - [ 0.0037393400000000, 0.0001650000000000, -0.0072038100000000 ] - [ -0.0021033500000000, 0.0009295300000000, 0.0015110700000000 ] - [ -0.0024367100000000, -0.0009419700000000, 0.0015363800000000 ] - [ -0.0056850600000000, -0.0001628400000000, -0.0051619800000000 ]