# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f15f742d-4d97-465d-b8c2-76709b52ab55/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 HfP2O7 / Pa-3 (205) / materials id 770092](https://mdr.nims.go.jp/datasets/1d3931cb-0f78-49fe-830d-c736fb0d8034) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.418543950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.418543950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.418543950000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: P # 5 coordinates: [ 0.108161890000000, 0.891838110000000, 0.391838110000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.108161890000000, 0.608161890000000, 0.891838110000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.391838110000000, 0.108161890000000, 0.891838110000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.391838110000000, 0.391838110000000, 0.391838110000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.608161890000000, 0.608161890000000, 0.608161890000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.608161890000000, 0.891838110000000, 0.108161890000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.891838110000000, 0.108161890000000, 0.608161890000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.891838110000000, 0.391838110000000, 0.108161890000000 ] mass: 30.973762 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.057637370000000, 0.721505490000000, 0.421253710000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.057637370000000, 0.778494510000000, 0.921253710000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.078746290000000, 0.942362630000000, 0.221505490000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.078746290000000, 0.557637370000000, 0.721505490000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.221505490000000, 0.078746290000000, 0.942362630000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.221505490000000, 0.421253710000000, 0.442362630000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.278494510000000, 0.578746290000000, 0.942362630000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.278494510000000, 0.921253710000000, 0.442362630000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.421253710000000, 0.057637370000000, 0.721505490000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.421253710000000, 0.442362630000000, 0.221505490000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.442362630000000, 0.278494510000000, 0.921253710000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.442362630000000, 0.221505490000000, 0.421253710000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.557637370000000, 0.721505490000000, 0.078746290000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.557637370000000, 0.778494510000000, 0.578746290000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.578746290000000, 0.557637370000000, 0.778494510000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.578746290000000, 0.942362630000000, 0.278494510000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.721505490000000, 0.078746290000000, 0.557637370000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.721505490000000, 0.421253710000000, 0.057637370000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.778494510000000, 0.578746290000000, 0.557637370000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.778494510000000, 0.921253710000000, 0.057637370000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.921253710000000, 0.057637370000000, 0.778494510000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.921253710000000, 0.442362630000000, 0.278494510000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.942362630000000, 0.221505490000000, 0.078746290000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.942362630000000, 0.278494510000000, 0.578746290000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.118785386872037, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.118785386872037, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118785386872037 ] # c*unit_cell: lattice: - [ 8.418543950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.418543950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.418543950000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.108161890000000, 0.891838110000000, 0.391838110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.108161890000000, 0.608161890000000, 0.891838110000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.391838110000000, 0.108161890000000, 0.891838110000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.391838110000000, 0.391838110000000, 0.391838110000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.608161890000000, 0.608161890000000, 0.608161890000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.608161890000000, 0.891838110000000, 0.108161890000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.891838110000000, 0.108161890000000, 0.608161890000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.891838110000000, 0.391838110000000, 0.108161890000000 ] mass: 30.973762 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.057637370000000, 0.721505490000000, 0.421253710000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.057637370000000, 0.778494510000000, 0.921253710000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.078746290000000, 0.942362630000000, 0.221505490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.078746290000000, 0.557637370000000, 0.721505490000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.221505490000000, 0.078746290000000, 0.942362630000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.221505490000000, 0.421253710000000, 0.442362630000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.278494510000000, 0.578746290000000, 0.942362630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.278494510000000, 0.921253710000000, 0.442362630000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.421253710000000, 0.057637370000000, 0.721505490000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.421253710000000, 0.442362630000000, 0.221505490000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.442362630000000, 0.278494510000000, 0.921253710000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.442362630000000, 0.221505490000000, 0.421253710000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.557637370000000, 0.721505490000000, 0.078746290000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.557637370000000, 0.778494510000000, 0.578746290000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.578746290000000, 0.557637370000000, 0.778494510000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.578746290000000, 0.942362630000000, 0.278494510000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.721505490000000, 0.078746290000000, 0.557637370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.721505490000000, 0.421253710000000, 0.057637370000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.778494510000000, 0.578746290000000, 0.557637370000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.778494510000000, 0.921253710000000, 0.057637370000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.921253710000000, 0.057637370000000, 0.778494510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.921253710000000, 0.442362630000000, 0.278494510000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.942362630000000, 0.221505490000000, 0.078746290000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.942362630000000, 0.278494510000000, 0.578746290000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 8.418543950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.418543950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.418543950000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.108161890000000, 0.891838110000000, 0.391838110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.108161890000000, 0.608161890000000, 0.891838110000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.391838110000000, 0.108161890000000, 0.891838110000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.391838110000000, 0.391838110000000, 0.391838110000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.608161890000000, 0.608161890000000, 0.608161890000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.608161890000000, 0.891838110000000, 0.108161890000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.891838110000000, 0.108161890000000, 0.608161890000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.891838110000000, 0.391838110000000, 0.108161890000000 ] mass: 30.973762 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.057637370000000, 0.721505490000000, 0.421253710000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.057637370000000, 0.778494510000000, 0.921253710000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.078746290000000, 0.942362630000000, 0.221505490000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.078746290000000, 0.557637370000000, 0.721505490000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.221505490000000, 0.078746290000000, 0.942362630000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.221505490000000, 0.421253710000000, 0.442362630000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.278494510000000, 0.578746290000000, 0.942362630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.278494510000000, 0.921253710000000, 0.442362630000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.421253710000000, 0.057637370000000, 0.721505490000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.421253710000000, 0.442362630000000, 0.221505490000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.442362630000000, 0.278494510000000, 0.921253710000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.442362630000000, 0.221505490000000, 0.421253710000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.557637370000000, 0.721505490000000, 0.078746290000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.557637370000000, 0.778494510000000, 0.578746290000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.578746290000000, 0.557637370000000, 0.778494510000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.578746290000000, 0.942362630000000, 0.278494510000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.721505490000000, 0.078746290000000, 0.557637370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.721505490000000, 0.421253710000000, 0.057637370000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.778494510000000, 0.578746290000000, 0.557637370000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.778494510000000, 0.921253710000000, 0.057637370000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.921253710000000, 0.057637370000000, 0.778494510000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.921253710000000, 0.442362630000000, 0.278494510000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.942362630000000, 0.221505490000000, 0.078746290000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.942362630000000, 0.278494510000000, 0.578746290000000 ] mass: 15.999400 reduced_to: 40displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2593990100000000, 0.0027668800000000, 0.0028429300000000 ] - [ -0.0077908600000000, -0.0085157800000000, -0.0042254600000000 ] - [ 0.0201330200000000, -0.0042276300000000, -0.0186548700000000 ] - [ 0.0172380100000000, 0.0186549000000000, 0.0085158500000000 ] - [ -0.0027287800000000, -0.0049179100000000, 0.0325799600000000 ] - [ -0.0013135000000000, -0.0255897600000000, -0.0011321600000000 ] - [ 0.1002970600000000, 0.0061923400000000, -0.0136293500000000 ] - [ 0.0022424100000000, 0.0015229800000000, 0.0006947200000000 ] - [ 0.0023514900000000, 0.0015493800000000, 0.0007278900000000 ] - [ 0.0996616200000000, 0.0057862600000000, -0.0132262800000000 ] - [ -0.0026196400000000, -0.0048871700000000, 0.0327541900000000 ] - [ -0.0011920400000000, -0.0258276200000000, -0.0011247400000000 ] - [ 0.0100801500000000, -0.0085285800000000, -0.0168478900000000 ] - [ 0.0080275800000000, 0.0131155500000000, -0.0078934000000000 ] - [ 0.0026546900000000, 0.0080978000000000, -0.0060043200000000 ] - [ 0.0145726100000000, -0.0089186000000000, -0.0048624400000000 ] - [ 0.0182869200000000, -0.0038902300000000, 0.0127872900000000 ] - [ 0.0016265500000000, 0.0050476500000000, 0.0053480800000000 ] - [ 0.0494144000000000, 0.0190942200000000, -0.0108739800000000 ] - [ 0.0005924500000000, -0.0000183000000000, 0.0001104300000000 ] - [ -0.0051787100000000, 0.0031505400000000, -0.0012922000000000 ] - [ -0.0065259400000000, -0.0003062000000000, -0.0040412600000000 ] - [ -0.0195152400000000, 0.0039102800000000, 0.0201032900000000 ] - [ -0.0019411800000000, -0.0018190800000000, -0.0001246000000000 ] - [ -0.0192656200000000, -0.0179478700000000, -0.0025272700000000 ] - [ -0.0021111800000000, 0.0004383900000000, 0.0005864300000000 ] - [ -0.0012489000000000, -0.0010189900000000, -0.0008276400000000 ] - [ -0.0438926500000000, 0.0220783600000000, -0.0203509800000000 ] - [ -0.0190496300000000, -0.0176328700000000, -0.0024192000000000 ] - [ -0.0019313100000000, 0.0002225200000000, 0.0006979900000000 ] - [ -0.0018402200000000, -0.0016228700000000, -0.0003466500000000 ] - [ -0.0193492500000000, 0.0037273200000000, 0.0197667600000000 ] - [ -0.0063881300000000, -0.0002105200000000, -0.0038888800000000 ] - [ -0.0050550900000000, 0.0030901300000000, -0.0011206500000000 ] - [ 0.0003047200000000, 0.0001090300000000, 0.0003128800000000 ] - [ 0.0441261300000000, 0.0170523300000000, -0.0092620500000000 ] - [ 0.0182402600000000, -0.0036696500000000, 0.0124130300000000 ] - [ 0.0014988200000000, 0.0048985100000000, 0.0051541800000000 ] - [ 0.0145339900000000, -0.0088641500000000, -0.0047874700000000 ] - [ 0.0024539800000000, 0.0079084300000000, -0.0059321800000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0026500100000000, -0.0011171000000000, 0.0059548700000000 ] - [ -0.0012303900000000, 0.0133860900000000, -0.0048854000000000 ] - [ 0.1000305700000000, 0.0327012800000000, 0.0257810300000000 ] - [ 0.0022929700000000, -0.0007261700000000, -0.0015446600000000 ] - [ -0.6249029300000000, -0.0671135500000000, -0.0697526200000000 ] - [ -0.0076804100000000, 0.0007503700000000, -0.0030567800000000 ] - [ -0.0093196800000000, 0.0046146000000000, 0.0127139900000000 ] - [ -0.0115313500000000, 0.0127984300000000, -0.0007434800000000 ] - [ 0.0165284100000000, -0.0127410800000000, 0.0019923900000000 ] - [ 0.0155872900000000, -0.0030454400000000, -0.0128420500000000 ] - [ 0.0575454800000000, -0.0376511200000000, -0.0376589700000000 ] - [ 0.0051493900000000, -0.0019880800000000, 0.0046098900000000 ] - [ 0.0837173200000000, -0.0544491900000000, -0.0546374500000000 ] - [ 0.0006182700000000, 0.0004333500000000, -0.0005204200000000 ] - [ 0.0746229100000000, 0.0838634400000000, -0.0124891900000000 ] - [ 0.0021098100000000, -0.0023527900000000, -0.0007831400000000 ] - [ 0.0583374300000000, -0.0145970900000000, 0.0526944400000000 ] - [ 0.0030890400000000, 0.0002134100000000, 0.0051248000000000 ] - [ 0.0100398100000000, 0.0020608900000000, -0.0046865900000000 ] - [ 0.0122143900000000, -0.0058887200000000, -0.0022420800000000 ] - [ 0.0047841900000000, -0.0006599900000000, 0.0014755900000000 ] - [ 0.3188134600000000, 0.0427273000000000, 0.0835170800000000 ] - [ -0.0009806100000000, -0.0063117000000000, -0.0163119900000000 ] - [ 0.0006593600000000, -0.0018140600000000, 0.0026331800000000 ] - [ 0.0004188900000000, -0.0032791100000000, -0.0023760600000000 ] - [ -0.0015140300000000, -0.0172420600000000, 0.0022387300000000 ] - [ -0.0018352900000000, -0.0009484800000000, -0.0014535700000000 ] - [ -0.0013472500000000, 0.0004513700000000, -0.0005309800000000 ] - [ -0.0021784800000000, 0.0021355200000000, 0.0025122700000000 ] - [ -0.0127602400000000, 0.0124389400000000, -0.0058233700000000 ] - [ -0.0019339800000000, 0.0023174500000000, -0.0014846000000000 ] - [ -0.0142433800000000, 0.0018633900000000, 0.0126007900000000 ] - [ -0.0333578000000000, -0.0038052700000000, -0.0029862300000000 ] - [ -0.0051529500000000, 0.0013701400000000, -0.0014121400000000 ] - [ -0.0117787200000000, 0.0034619200000000, 0.0027919100000000 ] - [ -0.0102280900000000, -0.0015890200000000, 0.0034447700000000 ] - [ -0.0045982500000000, 0.0014531000000000, 0.0193701400000000 ] - [ -0.0019138100000000, -0.0013848700000000, -0.0037604800000000 ] - [ -0.0008601800000000, 0.0021808600000000, -0.0004989800000000 ] - [ -0.0045611300000000, 0.0174830200000000, 0.0030253700000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0026963400000000, 0.0011424000000000, -0.0060253500000000 ] - [ 0.0012733500000000, -0.0134733700000000, 0.0049198900000000 ] - [ -0.0999270600000000, -0.0326358600000000, -0.0256398400000000 ] - [ -0.0022991700000000, 0.0006956400000000, 0.0015303900000000 ] - [ 0.6028543800000000, 0.0593272100000000, 0.0567566100000000 ] - [ 0.0077355300000000, -0.0006689900000000, 0.0029721200000000 ] - [ 0.0092341800000000, -0.0045367300000000, -0.0128340800000000 ] - [ 0.0114470100000000, -0.0128983600000000, 0.0006753300000000 ] - [ -0.0164703600000000, 0.0128063600000000, -0.0019012500000000 ] - [ -0.0155248900000000, 0.0029806800000000, 0.0128512700000000 ] - [ -0.0576294600000000, 0.0379933600000000, 0.0379887100000000 ] - [ -0.0052008100000000, 0.0019076000000000, -0.0045386100000000 ] - [ -0.0860079700000000, 0.0577404800000000, 0.0579441800000000 ] - [ -0.0006234400000000, -0.0004357500000000, 0.0005228900000000 ] - [ -0.0733017800000000, -0.0836752100000000, 0.0124272500000000 ] - [ -0.0019271600000000, 0.0021117000000000, 0.0006643800000000 ] - [ -0.0571910300000000, 0.0140165800000000, -0.0509092400000000 ] - [ -0.0029784000000000, -0.0000313700000000, -0.0048799900000000 ] - [ -0.0098113200000000, -0.0019545500000000, 0.0045070900000000 ] - [ -0.0119804000000000, 0.0057822300000000, 0.0020566300000000 ] - [ -0.0049990800000000, 0.0007661500000000, -0.0016537600000000 ] - [ -0.2969366000000000, -0.0382524100000000, -0.0760667500000000 ] - [ 0.0008546300000000, 0.0065080600000000, 0.0165970600000000 ] - [ -0.0007656400000000, 0.0016411600000000, -0.0024125200000000 ] - [ -0.0006004700000000, 0.0030631300000000, 0.0022779400000000 ] - [ 0.0013004600000000, 0.0175078800000000, -0.0023757300000000 ] - [ 0.0018391800000000, 0.0009598000000000, 0.0014552800000000 ] - [ 0.0013644900000000, -0.0004724600000000, 0.0005614600000000 ] - [ 0.0023637600000000, -0.0018947000000000, -0.0023888300000000 ] - [ 0.0129521800000000, -0.0127188300000000, 0.0059312400000000 ] - [ 0.0020455900000000, -0.0021318300000000, 0.0012565800000000 ] - [ 0.0143612000000000, -0.0020794300000000, -0.0128746700000000 ] - [ 0.0336583100000000, 0.0038988200000000, 0.0031533000000000 ] - [ 0.0053622100000000, -0.0014714500000000, 0.0015922300000000 ] - [ 0.0115518700000000, -0.0033338200000000, -0.0026204900000000 ] - [ 0.0099868700000000, 0.0014698200000000, -0.0032320300000000 ] - [ 0.0044741600000000, -0.0012808600000000, -0.0195066200000000 ] - [ 0.0017902000000000, 0.0011998200000000, 0.0035190000000000 ] - [ 0.0006608900000000, -0.0019417500000000, 0.0006095600000000 ] - [ 0.0043682400000000, -0.0176311500000000, -0.0029106300000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0100801500000000, -0.0078905900000000, 0.0220757200000000 ] - [ 0.0080275500000000, 0.0203458200000000, -0.0085261200000000 ] - [ -0.0438886500000000, -0.0168490900000000, -0.0131116400000000 ] - [ -0.0012459800000000, 0.0008268000000000, 0.0010184500000000 ] - [ 0.0860883000000000, -0.0581262600000000, -0.0579230700000000 ] - [ 0.0006630800000000, 0.0014811300000000, 0.0004381000000000 ] - [ -0.0013658300000000, -0.0004984100000000, 0.0008974300000000 ] - [ -0.0018395200000000, 0.0004866000000000, -0.0004605800000000 ] - [ -0.0018317000000000, 0.0006032200000000, -0.0004097000000000 ] - [ -0.0013452600000000, -0.0005435000000000, 0.0010127800000000 ] - [ 0.0836458800000000, -0.0544577700000000, -0.0542696000000000 ] - [ 0.0005819300000000, 0.0014287000000000, 0.0004885600000000 ] - [ -0.2404311800000000, 0.1922960900000000, 0.1922959400000000 ] - [ -0.0004799100000000, -0.0005935600000000, 0.0001722000000000 ] - [ -0.0056099900000000, -0.0236175800000000, -0.0025581700000000 ] - [ -0.0006676700000000, -0.0000907000000000, -0.0015626800000000 ] - [ -0.0046152600000000, -0.0028805600000000, -0.0274555800000000 ] - [ -0.0008033000000000, -0.0016637800000000, 0.0001693200000000 ] - [ -0.0000984200000000, 0.0006590300000000, -0.0015013400000000 ] - [ -0.0000654900000000, -0.0010925000000000, 0.0004302500000000 ] - [ -0.0000078000000000, -0.0002450500000000, -0.0002766900000000 ] - [ 0.0563555500000000, -0.0118873300000000, -0.0104016100000000 ] - [ 0.0033346900000000, 0.0011025700000000, 0.0002046200000000 ] - [ 0.0003098600000000, -0.0003120000000000, -0.0000797800000000 ] - [ 0.0002767100000000, -0.0000262700000000, -0.0002566000000000 ] - [ 0.0030263700000000, 0.0005236000000000, 0.0010069000000000 ] - [ 0.0008118900000000, 0.0002127800000000, 0.0005938500000000 ] - [ 0.0002431000000000, 0.0001722100000000, -0.0002131100000000 ] - [ 0.0004649200000000, 0.0001914600000000, -0.0001589400000000 ] - [ 0.0032396500000000, 0.0002317000000000, 0.0011351300000000 ] - [ 0.0004230500000000, -0.0001371600000000, -0.0002935800000000 ] - [ 0.0034745800000000, 0.0009032000000000, -0.0000825500000000 ] - [ 0.0554607500000000, -0.0113958900000000, -0.0099249000000000 ] - [ 0.0002377500000000, -0.0003579200000000, -0.0000877200000000 ] - [ -0.0002452000000000, -0.0010120200000000, 0.0006080700000000 ] - [ -0.0002854600000000, 0.0005598900000000, -0.0013377700000000 ] - [ -0.0045473700000000, -0.0026840400000000, -0.0276937000000000 ] - [ -0.0009030800000000, -0.0018474500000000, -0.0000467300000000 ] - [ -0.0008510500000000, 0.0001277300000000, -0.0014589500000000 ] - [ -0.0056176000000000, -0.0239431000000000, -0.0024562000000000 ]- atom: 15 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0025389800000000, -0.0011998200000000, 0.0037879600000000 ] - [ 0.0146590000000000, 0.0100702900000000, -0.0037851700000000 ] - [ -0.0191964800000000, -0.0039930000000000, -0.0049825900000000 ] - [ -0.0020163000000000, -0.0002087700000000, 0.0017190600000000 ] - [ 0.0734808500000000, 0.0798136600000000, -0.0143661300000000 ] - [ 0.0020543100000000, 0.0021746700000000, 0.0019548000000000 ] - [ 0.0004930600000000, -0.0014735300000000, -0.0022599300000000 ] - [ -0.0014122600000000, -0.0033694900000000, -0.0001502800000000 ] - [ -0.0128149000000000, 0.0046223000000000, 0.0013140000000000 ] - [ -0.0022500200000000, 0.0015313100000000, 0.0017681800000000 ] - [ -0.0045420500000000, -0.0030310900000000, 0.0014256700000000 ] - [ -0.0007938200000000, -0.0027243300000000, -0.0063693300000000 ] - [ -0.0055671000000000, -0.0102035500000000, -0.0027968700000000 ] - [ -0.0007567800000000, -0.0005163600000000, 0.0009977100000000 ] - [ -0.0942770200000000, -0.1280054300000000, 0.0251251000000000 ] - [ -0.0002013800000000, -0.0015298400000000, -0.0009192600000000 ] - [ -0.0107487600000000, 0.0035456300000000, -0.0035953900000000 ] - [ -0.0031721400000000, -0.0009713700000000, -0.0026849000000000 ] - [ -0.0007740800000000, 0.0001820500000000, 0.0002833700000000 ] - [ -0.0023822300000000, -0.0036384700000000, 0.0009820200000000 ] - [ -0.0009964300000000, -0.0002119000000000, -0.0008734300000000 ] - [ 0.0293669500000000, 0.0357847200000000, 0.0036450800000000 ] - [ 0.0002217300000000, 0.0010980800000000, 0.0029318100000000 ] - [ 0.0004194600000000, 0.0003551100000000, -0.0007689200000000 ] - [ 0.0002129500000000, 0.0011591000000000, 0.0004316500000000 ] - [ 0.0008944100000000, 0.0038640200000000, -0.0005555800000000 ] - [ 0.0031243600000000, 0.0014138100000000, 0.0017494000000000 ] - [ 0.0003704200000000, -0.0001812300000000, 0.0002241900000000 ] - [ 0.0005533000000000, -0.0008643400000000, -0.0005063000000000 ] - [ 0.0041543400000000, -0.0046831500000000, 0.0013736000000000 ] - [ 0.0023635600000000, -0.0002782200000000, -0.0021014300000000 ] - [ 0.0024733400000000, -0.0008698900000000, -0.0023024700000000 ] - [ 0.0052754500000000, 0.0019963200000000, 0.0012438600000000 ] - [ 0.0017136800000000, 0.0000231100000000, 0.0010938300000000 ] - [ 0.0137128700000000, 0.0031286200000000, -0.0057558000000000 ] - [ 0.0005466100000000, -0.0003244200000000, -0.0003601500000000 ] - [ -0.0000961500000000, 0.0012399400000000, -0.0019235100000000 ] - [ 0.0015404200000000, 0.0057681700000000, 0.0063027500000000 ] - [ -0.0008585000000000, 0.0029506500000000, 0.0013280700000000 ] - [ 0.0026863600000000, 0.0075566500000000, -0.0026246600000000 ]- atom: 15 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025703200000000, 0.0012122000000000, -0.0038496800000000 ] - [ -0.0144428200000000, -0.0100320400000000, 0.0037740200000000 ] - [ 0.0191165900000000, 0.0039379000000000, 0.0049640600000000 ] - [ 0.0020272700000000, 0.0002135300000000, -0.0017231700000000 ] - [ -0.0744446700000000, -0.0795838900000000, 0.0142440500000000 ] - [ -0.0019800800000000, -0.0021200200000000, -0.0019906600000000 ] - [ -0.0005289000000000, 0.0015345000000000, 0.0021844900000000 ] - [ 0.0014030600000000, 0.0033052100000000, 0.0000884000000000 ] - [ 0.0129037800000000, -0.0045669800000000, -0.0012684800000000 ] - [ 0.0022965400000000, -0.0015987300000000, -0.0016854100000000 ] - [ 0.0043844600000000, 0.0031090700000000, -0.0013064500000000 ] - [ 0.0007208300000000, 0.0026853700000000, 0.0064546400000000 ] - [ 0.0056602600000000, 0.0101199300000000, 0.0027686000000000 ] - [ 0.0007624800000000, 0.0005206000000000, -0.0010084000000000 ] - [ 0.0950652500000000, 0.1276049600000000, -0.0253091800000000 ] - [ 0.0003880200000000, 0.0013043800000000, 0.0008122100000000 ] - [ 0.0108086200000000, -0.0038371100000000, 0.0038994800000000 ] - [ 0.0032814600000000, 0.0011734100000000, 0.0028871400000000 ] - [ 0.0009858900000000, -0.0000785100000000, -0.0004586700000000 ] - [ 0.0025626900000000, 0.0035267400000000, -0.0011622800000000 ] - [ 0.0007381700000000, 0.0003255200000000, 0.0006785100000000 ] - [ -0.0291541300000000, -0.0352708700000000, -0.0037377000000000 ] - [ -0.0003374000000000, -0.0009035000000000, -0.0026803100000000 ] - [ -0.0005364500000000, -0.0005455100000000, 0.0010042900000000 ] - [ -0.0004073800000000, -0.0013987500000000, -0.0005397100000000 ] - [ -0.0010920000000000, -0.0035945700000000, 0.0004415300000000 ] - [ -0.0031436200000000, -0.0014248200000000, -0.0017604500000000 ] - [ -0.0003712000000000, 0.0001815300000000, -0.0002241100000000 ] - [ -0.0003639700000000, 0.0011020900000000, 0.0006119000000000 ] - [ -0.0039655400000000, 0.0044479600000000, -0.0012582700000000 ] - [ -0.0022651900000000, 0.0004641900000000, 0.0018892700000000 ] - [ -0.0023565400000000, 0.0006821400000000, 0.0020522100000000 ] - [ -0.0049930100000000, -0.0018719600000000, -0.0010485400000000 ] - [ -0.0014751700000000, -0.0001383000000000, -0.0009075300000000 ] - [ -0.0140649200000000, -0.0031074800000000, 0.0060145500000000 ] - [ -0.0007638000000000, 0.0002215200000000, 0.0005410000000000 ] - [ -0.0000036800000000, -0.0010527400000000, 0.0016807600000000 ] - [ -0.0016513000000000, -0.0060015300000000, -0.0065711100000000 ] - [ 0.0006792200000000, -0.0027451100000000, -0.0012248800000000 ] - [ -0.0028725200000000, -0.0078003200000000, 0.0027238900000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0079922100000000, -0.0050778800000000, 0.0199030700000000 ] - [ 0.0081925000000000, 0.0444307800000000, -0.0116982100000000 ] - [ -0.0177314200000000, -0.0064215000000000, -0.0052289400000000 ] - [ -0.0003120000000000, 0.0004336300000000, -0.0002381900000000 ] - [ 0.0876695600000000, 0.3188193900000000, -0.0541502400000000 ] - [ 0.0022478300000000, 0.0120847900000000, 0.0126714600000000 ] - [ -0.0032016500000000, -0.0052192800000000, -0.0013991400000000 ] - [ 0.0172618200000000, -0.0101347400000000, -0.0049988000000000 ] - [ -0.0125155100000000, 0.0099198600000000, 0.0036644900000000 ] - [ 0.0020358500000000, 0.0048611300000000, 0.0025397700000000 ] - [ 0.0175694000000000, -0.0333998900000000, -0.0194319800000000 ] - [ -0.0020872600000000, -0.0116900600000000, -0.0163519800000000 ] - [ -0.0238728800000000, 0.0562847500000000, 0.0277098200000000 ] - [ -0.0000107800000000, -0.0001396100000000, 0.0000508400000000 ] - [ -0.1309319000000000, -0.5115817499999999, 0.0937846600000000 ] - [ 0.0015122300000000, -0.0093031000000000, -0.0046523100000000 ] - [ 0.0007302900000000, 0.0292461600000000, -0.0370636000000000 ] - [ -0.0038401700000000, -0.0023140400000000, -0.0194521300000000 ] - [ 0.0028493200000000, 0.0021917600000000, -0.0020922100000000 ] - [ -0.0193666900000000, 0.0155253100000000, 0.0026665600000000 ] - [ -0.0023525000000000, -0.0011978100000000, -0.0022645200000000 ] - [ 0.0369832100000000, 0.0248079700000000, 0.0036266300000000 ] - [ 0.0007322800000000, 0.0016857300000000, 0.0026984400000000 ] - [ -0.0026976000000000, 0.0005661700000000, 0.0031496900000000 ] - [ 0.0011817700000000, 0.0042641700000000, 0.0010855500000000 ] - [ -0.0038120200000000, 0.0110247400000000, -0.0013084700000000 ] - [ -0.0003698300000000, -0.0001790100000000, -0.0000587700000000 ] - [ 0.0000849100000000, 0.0001132300000000, -0.0001842000000000 ] - [ -0.0008868900000000, -0.0042662900000000, -0.0011702700000000 ] - [ 0.0046473600000000, -0.0087386700000000, 0.0019826600000000 ] - [ 0.0024021600000000, -0.0007765400000000, -0.0028406900000000 ] - [ 0.0014459700000000, -0.0009705800000000, -0.0023625600000000 ] - [ -0.0003078500000000, 0.0052385900000000, 0.0018941300000000 ] - [ 0.0026842800000000, 0.0008803200000000, 0.0028884300000000 ] - [ 0.0180333900000000, -0.0030044300000000, -0.0063232000000000 ] - [ -0.0031702300000000, -0.0013617600000000, -0.0007802300000000 ] - [ -0.0018874600000000, 0.0052084300000000, 0.0003018400000000 ] - [ 0.0085059600000000, 0.0137230300000000, 0.0179733400000000 ] - [ -0.0029395600000000, 0.0110264100000000, 0.0036266000000000 ] - [ 0.0075318600000000, 0.0434406000000000, -0.0081673400000000 ]- atom: 15 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0080118900000000, 0.0051532900000000, -0.0199693500000000 ] - [ -0.0096158900000000, -0.0490900200000000, 0.0135347000000000 ] - [ 0.0178496800000000, 0.0064954600000000, 0.0052766200000000 ] - [ 0.0003434000000000, -0.0004681600000000, 0.0002328400000000 ] - [ -0.0800453600000000, -0.2969309400000000, 0.0495589500000000 ] - [ -0.0022018200000000, -0.0120929400000000, -0.0128070500000000 ] - [ 0.0031316500000000, 0.0053121200000000, 0.0013317800000000 ] - [ -0.0174835700000000, 0.0100698300000000, 0.0049927000000000 ] - [ 0.0126585700000000, -0.0099185100000000, -0.0036108000000000 ] - [ -0.0019814300000000, -0.0049217900000000, -0.0024993800000000 ] - [ -0.0175608400000000, 0.0336144300000000, 0.0194547500000000 ] - [ 0.0020202100000000, 0.0116357700000000, 0.0165727600000000 ] - [ 0.0237002700000000, -0.0555482900000000, -0.0274449400000000 ] - [ 0.0000341800000000, 0.0001677800000000, -0.0000710700000000 ] - [ 0.1248763600000000, 0.4940244800000000, -0.0911630100000000 ] - [ -0.0013277000000000, 0.0090935500000000, 0.0045625100000000 ] - [ -0.0005149000000000, -0.0292672700000000, 0.0369915500000000 ] - [ 0.0040057100000000, 0.0026242000000000, 0.0198175500000000 ] - [ -0.0026118800000000, -0.0020932600000000, 0.0019085500000000 ] - [ 0.0199049100000000, -0.0158084000000000, -0.0028968900000000 ] - [ 0.0021290900000000, 0.0013208200000000, 0.0020974700000000 ] - [ -0.0370781000000000, -0.0249495400000000, -0.0038511300000000 ] - [ -0.0008475300000000, -0.0015127200000000, -0.0024760100000000 ] - [ 0.0026040000000000, -0.0007377600000000, -0.0029563100000000 ] - [ -0.0013698200000000, -0.0045080900000000, -0.0011972200000000 ] - [ 0.0036554400000000, -0.0108631200000000, 0.0012011400000000 ] - [ 0.0003810600000000, 0.0001997500000000, 0.0000671000000000 ] - [ -0.0000772800000000, -0.0001241000000000, 0.0001933300000000 ] - [ 0.0010725400000000, 0.0045110700000000, 0.0012901600000000 ] - [ -0.0044930600000000, 0.0085435900000000, -0.0018844100000000 ] - [ -0.0023078500000000, 0.0009726100000000, 0.0026216900000000 ] - [ -0.0013379600000000, 0.0007744500000000, 0.0021332300000000 ] - [ 0.0004577700000000, -0.0051798000000000, -0.0017198600000000 ] - [ -0.0024865600000000, -0.0009840700000000, -0.0027322900000000 ] - [ -0.0184051700000000, 0.0032383700000000, 0.0065407800000000 ] - [ 0.0029354300000000, 0.0012385900000000, 0.0009833600000000 ] - [ 0.0017786400000000, -0.0050735100000000, -0.0004629800000000 ] - [ -0.0087371200000000, -0.0140433700000000, -0.0184703300000000 ] - [ 0.0027681000000000, -0.0108493500000000, -0.0035468200000000 ] - [ -0.0078113200000000, -0.0440251500000000, 0.0083963100000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0059551500000000, 0.0031054900000000, -0.0194086800000000 ] - [ -0.0048505200000000, -0.0181771200000000, 0.0181855300000000 ] - [ 0.0025142400000000, 0.0002629200000000, 0.0015774300000000 ] - [ -0.0006457700000000, 0.0000489700000000, -0.0018945900000000 ] - [ -0.0125915700000000, -0.0410457100000000, 0.0581667000000000 ] - [ -0.0006949100000000, -0.0058136600000000, -0.0143585300000000 ] - [ 0.0022876100000000, 0.0014594900000000, -0.0020121700000000 ] - [ -0.0023424800000000, 0.0015104000000000, 0.0029965300000000 ] - [ 0.0059248700000000, -0.0019877200000000, -0.0018191300000000 ] - [ -0.0024095700000000, -0.0007525600000000, 0.0007335200000000 ] - [ 0.0029030200000000, 0.0039036300000000, -0.0044641400000000 ] - [ -0.0005792600000000, 0.0033700900000000, -0.0009079100000000 ] - [ -0.0025000300000000, 0.0116181000000000, -0.0046358900000000 ] - [ -0.0015198600000000, -0.0010600600000000, 0.0034164700000000 ] - [ 0.0255458200000000, 0.0931123500000000, -0.0795472500000000 ] - [ -0.0007711200000000, 0.0044870200000000, 0.0044157900000000 ] - [ -0.0008804800000000, -0.0353560800000000, 0.0248463600000000 ] - [ 0.0022309100000000, -0.0035422300000000, 0.0158698900000000 ] - [ -0.0022241700000000, -0.0010641600000000, 0.0022150800000000 ] - [ 0.0040451500000000, -0.0022229100000000, -0.0033290400000000 ] - [ 0.0012721500000000, 0.0006477500000000, 0.0023227000000000 ] - [ 0.0004468500000000, 0.0008285000000000, -0.0108803900000000 ] - [ -0.0008029100000000, 0.0001705700000000, 0.0010401400000000 ] - [ 0.0003246900000000, 0.0001757500000000, -0.0011739600000000 ] - [ -0.0005793200000000, -0.0012741400000000, 0.0001060300000000 ] - [ 0.0004024300000000, -0.0011361300000000, -0.0002533800000000 ] - [ -0.0010745400000000, -0.0006118700000000, -0.0008559500000000 ] - [ 0.0002085200000000, -0.0003014900000000, 0.0003658900000000 ] - [ 0.0006539400000000, 0.0013591400000000, 0.0004730200000000 ] - [ -0.0012279300000000, 0.0018230400000000, -0.0003654200000000 ] - [ -0.0010658300000000, -0.0000343900000000, 0.0020202800000000 ] - [ 0.0006425700000000, -0.0003595200000000, -0.0013711900000000 ] - [ -0.0017071800000000, -0.0010493600000000, 0.0000427200000000 ] - [ 0.0009132200000000, -0.0008070200000000, 0.0003752000000000 ] - [ -0.0087797100000000, -0.0009154500000000, 0.0016906000000000 ] - [ 0.0025152200000000, 0.0003239400000000, 0.0005749500000000 ] - [ 0.0010441900000000, -0.0018358300000000, 0.0050634700000000 ] - [ 0.0009152400000000, 0.0030275900000000, -0.0032255900000000 ] - [ 0.0011786200000000, -0.0034590700000000, 0.0006706400000000 ] - [ -0.0027669500000000, -0.0084282600000000, 0.0033342500000000 ]- atom: 15 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0059790700000000, -0.0031339100000000, 0.0194538100000000 ] - [ 0.0047980900000000, 0.0179303600000000, -0.0183379300000000 ] - [ -0.0024343600000000, -0.0002527300000000, -0.0015504100000000 ] - [ 0.0006384100000000, -0.0000429300000000, 0.0018884200000000 ] - [ 0.0123178300000000, 0.0398217200000000, -0.0573622800000000 ] - [ 0.0007486700000000, 0.0058553500000000, 0.0142506000000000 ] - [ -0.0023620000000000, -0.0013863600000000, 0.0019712500000000 ] - [ 0.0022745700000000, -0.0015459900000000, -0.0030689000000000 ] - [ -0.0058341900000000, 0.0020249400000000, 0.0018825600000000 ] - [ 0.0024872400000000, 0.0006771800000000, -0.0006943200000000 ] - [ -0.0030318200000000, -0.0038018900000000, 0.0046073400000000 ] - [ 0.0005313700000000, -0.0034210800000000, 0.0009265500000000 ] - [ 0.0025167400000000, -0.0116632000000000, 0.0045251500000000 ] - [ 0.0015030300000000, 0.0010462600000000, -0.0033934500000000 ] - [ -0.0248789300000000, -0.0916961200000000, 0.0789478500000000 ] - [ 0.0009606500000000, -0.0047191600000000, -0.0045236600000000 ] - [ 0.0010078800000000, 0.0356959900000000, -0.0249082500000000 ] - [ -0.0021046700000000, 0.0036244300000000, -0.0154694400000000 ] - [ 0.0024791600000000, 0.0011781300000000, -0.0024136100000000 ] - [ -0.0038036400000000, 0.0021122100000000, 0.0031246600000000 ] - [ -0.0015069600000000, -0.0005368500000000, -0.0025075200000000 ] - [ -0.0007839400000000, -0.0010591500000000, 0.0106784200000000 ] - [ 0.0006961000000000, 0.0000103500000000, -0.0008295700000000 ] - [ -0.0004344600000000, -0.0003711600000000, 0.0014224400000000 ] - [ 0.0003910800000000, 0.0010189600000000, -0.0002230500000000 ] - [ -0.0005944700000000, 0.0013649300000000, 0.0001485600000000 ] - [ 0.0010664300000000, 0.0006064800000000, 0.0008496300000000 ] - [ -0.0002068200000000, 0.0003007600000000, -0.0003660000000000 ] - [ -0.0004634200000000, -0.0011074000000000, -0.0003581700000000 ] - [ 0.0014043600000000, -0.0020366300000000, 0.0004671200000000 ] - [ 0.0011766700000000, 0.0002268500000000, -0.0022609000000000 ] - [ -0.0005420700000000, 0.0001764000000000, 0.0011517800000000 ] - [ 0.0019531900000000, 0.0011524800000000, 0.0001360900000000 ] - [ -0.0006743000000000, 0.0006928600000000, -0.0001828300000000 ] - [ 0.0084720500000000, 0.0010179100000000, -0.0015011800000000 ] - [ -0.0027768000000000, -0.0004349400000000, -0.0003799500000000 ] - [ -0.0011578800000000, 0.0020327200000000, -0.0053452000000000 ] - [ -0.0010185200000000, -0.0032095100000000, 0.0030188100000000 ] - [ -0.0013749000000000, 0.0037072800000000, -0.0005544600000000 ] - [ 0.0025815800000000, 0.0081444900000000, -0.0032199600000000 ]