# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d9ea4e2-858b-4233-a644-dbc8c18ffc52/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 Ba2H6Ru / Fm-3m (225) / materials id 697038](https://mdr.nims.go.jp/datasets/33993387-ecdd-4d1c-a456-5be902772ca0) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 3.960283275000000, 3.960283275000000 ] # a - [ 3.960283275000000, 0.000000000000000, 3.960283275000000 ] # b - [ 3.960283275000000, 3.960283275000000, 0.000000000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: H # 3 coordinates: [ 0.217524220000000, 0.782475780000000, 0.782475780000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.782475780000000, 0.217524220000000, 0.782475780000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.217524220000000, 0.217524220000000, 0.782475780000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.782475780000000, 0.217524220000000, 0.217524220000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.217524220000000, 0.782475780000000, 0.217524220000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.782475780000000, 0.782475780000000, 0.217524220000000 ] mass: 1.007940 - symbol: Ru # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reciprocal_lattice: # without 2pi - [ -0.126253594826496, 0.126253594826496, 0.126253594826496 ] # a* - [ 0.126253594826496, -0.126253594826496, 0.126253594826496 ] # b* - [ 0.126253594826496, 0.126253594826496, -0.126253594826496 ] # c*unit_cell: lattice: - [ 7.920566550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.920566550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.920566550000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.282475780000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.282475780000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.717524220000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.717524220000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.000000000000000, 0.217524220000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.282475780000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.282475780000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.782475780000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217524220000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.717524220000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.717524220000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782475780000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.782475780000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.282475780000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.217524220000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.217524220000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.500000000000000, 0.217524220000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.782475780000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.782475780000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.782475780000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.717524220000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.217524220000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.717524220000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282475780000000 ] mass: 1.007940 reduced_to: 14 - symbol: Ru # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33supercell: lattice: - [ 7.920566550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.920566550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.920566550000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.282475780000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.282475780000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.717524220000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.717524220000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.000000000000000, 0.217524220000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.282475780000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.282475780000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.782475780000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217524220000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.717524220000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.717524220000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782475780000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.782475780000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.282475780000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.217524220000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.217524220000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.500000000000000, 0.217524220000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.782475780000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.782475780000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.782475780000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.717524220000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.217524220000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.717524220000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282475780000000 ] mass: 1.007940 reduced_to: 14 - symbol: Ru # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 33 - symbol: Ru # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 33displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0486717400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0052739400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0028649800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0052739400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035977200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0212905800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035977200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023916900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009941500000000, 0.0003817300000000, -0.0003817300000000 ] - [ 0.0020026100000000, -0.0006164400000000, -0.0019545200000000 ] - [ -0.0000679700000000, -0.0001138500000000, 0.0013337900000000 ] - [ 0.0001226100000000, 0.0000362100000000, -0.0000362100000000 ] - [ 0.0019341800000000, 0.0001535400000000, 0.0018734400000000 ] - [ 0.0019341800000000, -0.0018734400000000, -0.0001535400000000 ] - [ 0.0009941500000000, -0.0003817300000000, 0.0003817300000000 ] - [ -0.0000757500000000, 0.0005344000000000, 0.0001101400000000 ] - [ 0.0019341800000000, 0.0018734400000000, 0.0001535400000000 ] - [ 0.0001226100000000, -0.0000362100000000, 0.0000362100000000 ] - [ -0.0000679700000000, 0.0013337900000000, -0.0001138500000000 ] - [ -0.0000679700000000, 0.0001138500000000, -0.0013337900000000 ] - [ -0.0006861500000000, -0.0000371600000000, -0.0000371600000000 ] - [ 0.0019341800000000, -0.0001535400000000, -0.0018734400000000 ] - [ 0.0020026100000000, 0.0019545200000000, 0.0006164400000000 ] - [ 0.0017917200000000, -0.0003895300000000, -0.0003895300000000 ] - [ 0.0020026100000000, 0.0006164400000000, 0.0019545200000000 ] - [ -0.0000757500000000, 0.0001101400000000, 0.0005344000000000 ] - [ -0.0006861500000000, 0.0000371600000000, 0.0000371600000000 ] - [ -0.0000679700000000, -0.0013337900000000, 0.0001138500000000 ] - [ -0.0000757500000000, -0.0001101400000000, -0.0005344000000000 ] - [ 0.0017917200000000, 0.0003895300000000, 0.0003895300000000 ] - [ -0.0000757500000000, -0.0005344000000000, -0.0001101400000000 ] - [ 0.0020026100000000, -0.0019545200000000, -0.0006164400000000 ] - [ 0.0028383200000000, 0.0031044900000000, 0.0031044900000000 ] - [ 0.0028383200000000, -0.0031044900000000, -0.0031044900000000 ] - [ 0.0029566600000000, -0.0031822600000000, 0.0031822600000000 ] - [ 0.0029566600000000, 0.0031822600000000, -0.0031822600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003696000000000, 0.0019357800000000, -0.0018705400000000 ] - [ 0.0003696000000000, 0.0019357800000000, 0.0018705400000000 ] - [ -0.0004020600000000, 0.0019995600000000, -0.0019576600000000 ] - [ -0.0004020600000000, 0.0019995600000000, 0.0019576600000000 ] - [ -0.0000301700000000, -0.0000805500000000, 0.0001021600000000 ] - [ -0.0000301700000000, -0.0000805500000000, -0.0001021600000000 ] - [ 0.0000431000000000, -0.0000646900000000, 0.0001217800000000 ] - [ 0.0000431000000000, -0.0000646900000000, -0.0001217800000000 ] - [ -0.0001276400000000, -0.0199651900000000, 0.0000000000000000 ] - [ -0.0025483100000000, -0.0010525100000000, 0.0000000000000000 ] - [ -0.0000000600000000, -0.0000099800000000, 0.0004028700000000 ] - [ 0.0003330600000000, -0.0038090500000000, 0.0000000000000000 ] - [ 0.0000414900000000, 0.0004947200000000, 0.0000000000000000 ] - [ -0.0000000600000000, -0.0000099800000000, -0.0004028700000000 ] - [ -0.0003941300000000, 0.0003198200000000, 0.0000000000000000 ] - [ 0.0000168400000000, -0.0003838700000000, 0.0000000000000000 ] - [ 0.0000000400000000, -0.0000079200000000, 0.0004034500000000 ] - [ 0.0004060500000000, -0.0002677500000000, 0.0000000000000000 ] - [ -0.0000165500000000, 0.0003932700000000, 0.0000000000000000 ] - [ 0.0000000400000000, -0.0000079200000000, -0.0004034500000000 ] - [ -0.0004040800000000, 0.0000245100000000, 0.0000000000000000 ] - [ 0.0000163700000000, -0.0004120200000000, 0.0000000000000000 ] - [ -0.0000010400000000, -0.0003813100000000, 0.0003974100000000 ] - [ 0.0004021300000000, -0.0000527300000000, 0.0000000000000000 ] - [ -0.0000160500000000, 0.0004201600000000, 0.0000000000000000 ] - [ -0.0000010400000000, -0.0003813100000000, -0.0003974100000000 ] - [ -0.0004049500000000, -0.0000782500000000, 0.0000000000000000 ] - [ -0.0000403700000000, -0.0003121100000000, 0.0000000000000000 ] - [ 0.0000006800000000, -0.0000079100000000, 0.0004024700000000 ] - [ 0.0004025800000000, 0.0000379600000000, 0.0000000000000000 ] - [ 0.0025943600000000, -0.0002651100000000, 0.0000000000000000 ] - [ 0.0000006800000000, -0.0000079100000000, -0.0004024700000000 ] - [ -0.0000078800000000, 0.0001511200000000, 0.0000000000000000 ] - [ -0.0000078900000000, -0.0000556200000000, 0.0000000000000000 ] - [ 0.0000075000000000, 0.0006357400000000, 0.0000000000000000 ] - [ -0.0002127000000000, 0.0174109600000000, 0.0000000000000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013857200000000, -0.0002303600000000, 0.0002303600000000 ] - [ 0.0013857200000000, -0.0002303600000000, -0.0002303600000000 ] - [ 0.0013857200000000, 0.0002303600000000, -0.0002303600000000 ] - [ 0.0013857200000000, 0.0002303600000000, 0.0002303600000000 ] - [ -0.0002780200000000, 0.0009388800000000, 0.0009388800000000 ] - [ -0.0002780200000000, 0.0009388800000000, -0.0009388800000000 ] - [ -0.0002780200000000, -0.0009388800000000, -0.0009388800000000 ] - [ -0.0002780200000000, -0.0009388800000000, 0.0009388800000000 ] - [ -0.0961038100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006730700000000, -0.0007968900000000, 0.0000000000000000 ] - [ 0.0000922700000000, 0.0000000000000000, 0.0005916700000000 ] - [ 0.0179692200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000922700000000, 0.0005916700000000, 0.0000000000000000 ] - [ 0.0000922700000000, 0.0000000000000000, -0.0005916700000000 ] - [ -0.0009666200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000089600000000, -0.0003120500000000, 0.0000000000000000 ] - [ 0.0000188100000000, 0.0000000000000000, 0.0003103800000000 ] - [ -0.0001045600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000188100000000, 0.0003103800000000, 0.0000000000000000 ] - [ 0.0000188100000000, 0.0000000000000000, -0.0003103800000000 ] - [ -0.0001493900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000188100000000, -0.0003103800000000, 0.0000000000000000 ] - [ -0.0006730700000000, 0.0000000000000000, 0.0007968900000000 ] - [ 0.0004972000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000089600000000, 0.0003120500000000, 0.0000000000000000 ] - [ -0.0006730700000000, 0.0000000000000000, -0.0007968900000000 ] - [ -0.0001493900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000922700000000, -0.0005916700000000, 0.0000000000000000 ] - [ -0.0000089600000000, 0.0000000000000000, 0.0003120500000000 ] - [ 0.0004972000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006730700000000, 0.0007968900000000, 0.0000000000000000 ] - [ -0.0000089600000000, 0.0000000000000000, -0.0003120500000000 ] - [ 0.0014186400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014186400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017387100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0752646200000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013987000000000, 0.0002336000000000, -0.0002336000000000 ] - [ -0.0013987000000000, 0.0002336000000000, 0.0002336000000000 ] - [ -0.0013987000000000, -0.0002336000000000, 0.0002336000000000 ] - [ -0.0013987000000000, -0.0002336000000000, -0.0002336000000000 ] - [ 0.0002866800000000, -0.0009287700000000, -0.0009287700000000 ] - [ 0.0002866800000000, -0.0009287700000000, 0.0009287700000000 ] - [ 0.0002866800000000, 0.0009287700000000, 0.0009287700000000 ] - [ 0.0002866800000000, 0.0009287700000000, -0.0009287700000000 ] - [ 0.0910529900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006446400000000, -0.0000233800000000, 0.0000000000000000 ] - [ -0.0000905300000000, 0.0000000000000000, 0.0002050900000000 ] - [ -0.0169481300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000905300000000, 0.0002050900000000, 0.0000000000000000 ] - [ -0.0000905300000000, 0.0000000000000000, -0.0002050900000000 ] - [ 0.0001555800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000095300000000, -0.0004927600000000, 0.0000000000000000 ] - [ -0.0000176900000000, 0.0000000000000000, 0.0004919700000000 ] - [ 0.0009061500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000176900000000, 0.0004919700000000, 0.0000000000000000 ] - [ -0.0000176900000000, 0.0000000000000000, -0.0004919700000000 ] - [ -0.0006509000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000176900000000, -0.0004919700000000, 0.0000000000000000 ] - [ 0.0006446400000000, 0.0000000000000000, 0.0000233800000000 ] - [ 0.0003072200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000095300000000, 0.0004927600000000, 0.0000000000000000 ] - [ 0.0006446400000000, 0.0000000000000000, -0.0000233800000000 ] - [ -0.0006509000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000905300000000, -0.0002050900000000, 0.0000000000000000 ] - [ 0.0000095300000000, 0.0000000000000000, 0.0004927600000000 ] - [ 0.0003072200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006446400000000, 0.0000233800000000, 0.0000000000000000 ] - [ 0.0000095300000000, 0.0000000000000000, -0.0004927600000000 ] - [ -0.0014136200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014136200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017344500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0711221800000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0029677300000000, 0.0032071200000000, 0.0032071200000000 ] - [ 0.0029677300000000, 0.0032071200000000, -0.0032071200000000 ] - [ 0.0029677300000000, -0.0032071200000000, -0.0032071200000000 ] - [ 0.0029677300000000, -0.0032071200000000, 0.0032071200000000 ] - [ 0.0028229200000000, -0.0030799800000000, 0.0030799800000000 ] - [ 0.0028229200000000, -0.0030799800000000, -0.0030799800000000 ] - [ 0.0028229200000000, 0.0030799800000000, -0.0030799800000000 ] - [ 0.0028229200000000, 0.0030799800000000, 0.0030799800000000 ] - [ 0.0010073100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001490800000000, -0.0004026500000000, 0.0000000000000000 ] - [ -0.0000568800000000, 0.0000000000000000, 0.0004079300000000 ] - [ 0.0018206000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0174088900000000, 0.0001915800000000, 0.0000000000000000 ] - [ -0.0000568800000000, 0.0000000000000000, -0.0004079300000000 ] - [ 0.0010073100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006338700000000, -0.0004048700000000, 0.0000000000000000 ] - [ 0.0174088900000000, 0.0000000000000000, 0.0001915800000000 ] - [ 0.0018206000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000568800000000, 0.0004079300000000, 0.0000000000000000 ] - [ 0.0174088900000000, 0.0000000000000000, -0.0001915800000000 ] - [ -0.0021425900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000568800000000, -0.0004079300000000, 0.0000000000000000 ] - [ 0.0006338700000000, 0.0000000000000000, 0.0004048700000000 ] - [ -0.0013340300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006338700000000, 0.0004048700000000, 0.0000000000000000 ] - [ 0.0006338700000000, 0.0000000000000000, -0.0004048700000000 ] - [ 0.0706686600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0174088900000000, -0.0001915800000000, 0.0000000000000000 ] - [ 0.0001490800000000, 0.0000000000000000, 0.0004026500000000 ] - [ 0.0757115000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001490800000000, 0.0004026500000000, 0.0000000000000000 ] - [ 0.0001490800000000, 0.0000000000000000, -0.0004026500000000 ] - [ -0.2527548400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0051612300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0068271600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0068271600000000, 0.0000000000000000, 0.0000000000000000 ]