# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14c8aa24-aefb-4892-a17b-3d9047e7c826/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 Cs2TlBiF6 / Fm-3m (225) / materials id 557664](https://mdr.nims.go.jp/datasets/de3b4dd6-f538-4306-a905-8fab7ae24c83) ## 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, 4.871001650000000, 4.871001650000000 ] # a - [ 4.871001650000000, 0.000000000000000, 4.871001650000000 ] # b - [ 4.871001650000000, 4.871001650000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Tl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: F # 5 coordinates: [ 0.231265720000000, 0.768734280000000, 0.768734280000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.231265720000000, 0.768734280000000, 0.231265720000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.768734280000000, 0.231265720000000, 0.768734280000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.768734280000000, 0.231265720000000, 0.231265720000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.231265720000000, 0.231265720000000, 0.768734280000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.768734280000000, 0.768734280000000, 0.231265720000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.102648292061244, 0.102648292061244, 0.102648292061244 ] # a* - [ 0.102648292061244, -0.102648292061244, 0.102648292061244 ] # b* - [ 0.102648292061244, 0.102648292061244, -0.102648292061244 ] # c*unit_cell: lattice: - [ 9.742003300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.742003300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.742003300000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Tl # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.768734280000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.731265720000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.268734280000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.231265720000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.731265720000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.268734280000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.768734280000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.231265720000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.500000000000000, 0.768734280000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.231265720000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.231265720000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.768734280000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.268734280000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.731265720000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.000000000000000, 0.268734280000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.731265720000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231265720000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768734280000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.268734280000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.000000000000000, 0.231265720000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.768734280000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.731265720000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.731265720000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.268734280000000 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 9.742003300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.742003300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.742003300000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Tl # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.768734280000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.731265720000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.268734280000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.231265720000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.731265720000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.268734280000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.768734280000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.231265720000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.500000000000000, 0.768734280000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.231265720000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.231265720000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.768734280000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.268734280000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.731265720000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.000000000000000, 0.268734280000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.731265720000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231265720000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768734280000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.268734280000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.000000000000000, 0.231265720000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.768734280000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.731265720000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.731265720000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.268734280000000 ] mass: 18.998403 reduced_to: 22displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0066587600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007392100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006968900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0037211900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011486000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012904400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011486000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012904400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006383300000000, -0.0015688200000000, -0.0015688200000000 ] - [ 0.0006383300000000, 0.0015688200000000, 0.0015688200000000 ] - [ 0.0006336000000000, 0.0015783700000000, -0.0015783700000000 ] - [ 0.0006336000000000, -0.0015783700000000, 0.0015783700000000 ] - [ 0.0013217100000000, 0.0036616000000000, 0.0036616000000000 ] - [ 0.0013217100000000, -0.0036616000000000, -0.0036616000000000 ] - [ 0.0013397300000000, -0.0036424600000000, 0.0036424600000000 ] - [ 0.0013397300000000, 0.0036424600000000, -0.0036424600000000 ] - [ 0.0015760700000000, -0.0001725400000000, -0.0001725400000000 ] - [ -0.0006794100000000, -0.0007196800000000, 0.0014910100000000 ] - [ 0.0000370900000000, -0.0003964100000000, 0.0000697300000000 ] - [ -0.0014865400000000, -0.0000585000000000, -0.0000585000000000 ] - [ -0.0006794100000000, 0.0014910100000000, -0.0007196800000000 ] - [ 0.0000370900000000, 0.0000697300000000, -0.0003964100000000 ] - [ 0.0015760700000000, 0.0001725400000000, 0.0001725400000000 ] - [ 0.0000370900000000, 0.0003964100000000, -0.0000697300000000 ] - [ -0.0006794100000000, 0.0007196800000000, -0.0014910100000000 ] - [ -0.0014865400000000, 0.0000585000000000, 0.0000585000000000 ] - [ 0.0000370900000000, -0.0000697300000000, 0.0003964100000000 ] - [ -0.0006794100000000, -0.0014910100000000, 0.0007196800000000 ] - [ -0.0015001900000000, 0.0000567900000000, -0.0000567900000000 ] - [ -0.0006517100000000, 0.0007299700000000, 0.0014788300000000 ] - [ 0.0000387200000000, 0.0003887500000000, 0.0000696700000000 ] - [ 0.0015773700000000, 0.0001826200000000, -0.0001826200000000 ] - [ 0.0000387200000000, -0.0000696700000000, -0.0003887500000000 ] - [ -0.0006517100000000, -0.0014788300000000, -0.0007299700000000 ] - [ -0.0015001900000000, -0.0000567900000000, 0.0000567900000000 ] - [ 0.0000387200000000, -0.0003887500000000, -0.0000696700000000 ] - [ -0.0006517100000000, -0.0007299700000000, -0.0014788300000000 ] - [ 0.0015773700000000, -0.0001826200000000, 0.0001826200000000 ] - [ -0.0006517100000000, 0.0014788300000000, 0.0007299700000000 ] - [ 0.0000387200000000, 0.0000696700000000, 0.0003887500000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006143100000000, -0.0015813300000000, -0.0015813300000000 ] - [ 0.0006303000000000, -0.0015679800000000, -0.0015679800000000 ] - [ 0.0006143100000000, 0.0015813300000000, 0.0015813300000000 ] - [ 0.0006303000000000, 0.0015679800000000, 0.0015679800000000 ] - [ 0.0006303000000000, 0.0015679800000000, -0.0015679800000000 ] - [ 0.0006143100000000, 0.0015813300000000, -0.0015813300000000 ] - [ 0.0006303000000000, -0.0015679800000000, 0.0015679800000000 ] - [ 0.0006143100000000, -0.0015813300000000, 0.0015813300000000 ] - [ -0.0318983500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005544300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006609500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006609500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0249500600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014650600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017299300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017299300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017224400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011691700000000, 0.0000260900000000, 0.0000000000000000 ] - [ 0.0011691700000000, -0.0000260900000000, 0.0000000000000000 ] - [ 0.0010503500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011691700000000, 0.0000000000000000, 0.0000260900000000 ] - [ 0.0011691700000000, 0.0000000000000000, -0.0000260900000000 ] - [ -0.0002819300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004485600000000, 0.0000140700000000, 0.0000000000000000 ] - [ 0.0004485600000000, -0.0000140700000000, 0.0000000000000000 ] - [ -0.0002629000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004485600000000, 0.0000000000000000, 0.0000140700000000 ] - [ 0.0004485600000000, 0.0000000000000000, -0.0000140700000000 ] - [ 0.0002825800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004711200000000, 0.0000102500000000, 0.0000000000000000 ] - [ -0.0004711200000000, -0.0000102500000000, 0.0000000000000000 ] - [ 0.0003200100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012056000000000, 0.0000000000000000, 0.0000016800000000 ] - [ -0.0012056000000000, 0.0000000000000000, -0.0000016800000000 ] - [ 0.0002825800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012056000000000, 0.0000016800000000, 0.0000000000000000 ] - [ -0.0012056000000000, -0.0000016800000000, 0.0000000000000000 ] - [ 0.0003200100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004711200000000, 0.0000000000000000, 0.0000102500000000 ] - [ -0.0004711200000000, 0.0000000000000000, -0.0000102500000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013271000000000, 0.0036487800000000, 0.0036487800000000 ] - [ 0.0013100600000000, 0.0036639500000000, 0.0036639500000000 ] - [ 0.0013271000000000, -0.0036487800000000, -0.0036487800000000 ] - [ 0.0013100600000000, -0.0036639500000000, -0.0036639500000000 ] - [ 0.0013100600000000, -0.0036639500000000, 0.0036639500000000 ] - [ 0.0013271000000000, -0.0036487800000000, 0.0036487800000000 ] - [ 0.0013100600000000, 0.0036639500000000, -0.0036639500000000 ] - [ 0.0013271000000000, 0.0036487800000000, -0.0036487800000000 ] - [ 0.0249533600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014594500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017282700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017282700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1607410800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0037300900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0042794000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0042794000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0462961500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021192300000000, 0.0000101900000000, 0.0000000000000000 ] - [ -0.0021192300000000, -0.0000101900000000, 0.0000000000000000 ] - [ 0.0503410200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021192300000000, 0.0000000000000000, 0.0000101900000000 ] - [ -0.0021192300000000, 0.0000000000000000, -0.0000101900000000 ] - [ 0.0007073300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011827200000000, 0.0000068400000000, 0.0000000000000000 ] - [ -0.0011827200000000, -0.0000068400000000, 0.0000000000000000 ] - [ 0.0007297400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011827200000000, 0.0000000000000000, 0.0000068400000000 ] - [ -0.0011827200000000, 0.0000000000000000, -0.0000068400000000 ] - [ -0.0008510900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011385400000000, 0.0000026200000000, 0.0000000000000000 ] - [ 0.0011385400000000, -0.0000026200000000, 0.0000000000000000 ] - [ -0.0008480500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0090962800000000, 0.0000000000000000, -0.0001468000000000 ] - [ 0.0090962800000000, 0.0000000000000000, 0.0001468000000000 ] - [ -0.0008510900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0090962800000000, -0.0001468000000000, 0.0000000000000000 ] - [ 0.0090962800000000, 0.0001468000000000, 0.0000000000000000 ] - [ -0.0008480500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011385400000000, 0.0000000000000000, 0.0000026200000000 ] - [ 0.0011385400000000, 0.0000000000000000, -0.0000026200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001786700000000, -0.0006898000000000, -0.0014899500000000 ] - [ -0.0000564900000000, 0.0000311800000000, -0.0000679100000000 ] - [ 0.0001777900000000, -0.0006726000000000, -0.0014882700000000 ] - [ 0.0000592000000000, 0.0000209400000000, -0.0000726700000000 ] - [ 0.0000592000000000, 0.0000209400000000, 0.0000726700000000 ] - [ 0.0001777900000000, -0.0006726000000000, 0.0014882700000000 ] - [ -0.0000564900000000, 0.0000311800000000, 0.0000679100000000 ] - [ -0.0001786700000000, -0.0006898000000000, 0.0014899500000000 ] - [ 0.0000496600000000, 0.0011709300000000, 0.0000000000000000 ] - [ 0.0000038000000000, -0.0004699100000000, 0.0000000000000000 ] - [ -0.0000018200000000, 0.0004517500000000, 0.0000000000000000 ] - [ -0.0000008600000000, -0.0012063900000000, 0.0000000000000000 ] - [ -0.0001395800000000, 0.0091036200000000, 0.0000000000000000 ] - [ -0.0000072600000000, -0.0011823900000000, 0.0000000000000000 ] - [ 0.0000062800000000, 0.0011425700000000, 0.0000000000000000 ] - [ 0.0000054700000000, -0.0021157800000000, 0.0000000000000000 ] - [ 0.0000754200000000, -0.0031626000000000, 0.0000000000000000 ] - [ 0.0010943900000000, 0.0001129000000000, 0.0000000000000000 ] - [ -0.0011098300000000, 0.0000967500000000, 0.0000000000000000 ] - [ -0.0000659200000000, 0.0014667700000000, 0.0000000000000000 ] - [ -0.0000017100000000, -0.0003373300000000, 0.0000087000000000 ] - [ -0.0000017100000000, -0.0003373300000000, -0.0000087000000000 ] - [ -0.0000014600000000, 0.0008712600000000, 0.0000000000000000 ] - [ -0.0003152500000000, -0.0002163400000000, 0.0000000000000000 ] - [ 0.0003117500000000, -0.0002191800000000, 0.0000000000000000 ] - [ 0.0000056200000000, 0.0000805500000000, 0.0000000000000000 ] - [ -0.0000017200000000, 0.0004050900000000, 0.0000038000000000 ] - [ -0.0000017200000000, 0.0004050900000000, -0.0000038000000000 ] - [ -0.0000046700000000, -0.0000696200000000, 0.0000000000000000 ] - [ -0.0003108000000000, 0.0002120000000000, 0.0000000000000000 ] - [ 0.0003161900000000, 0.0001991800000000, 0.0000000000000000 ] - [ 0.0000036200000000, -0.0006329800000000, 0.0000000000000000 ] - [ 0.0000078600000000, -0.0004076500000000, -0.0000159000000000 ] - [ 0.0000078600000000, -0.0004076500000000, 0.0000159000000000 ] - [ -0.0000051300000000, 0.0001906800000000, 0.0000000000000000 ] - [ 0.0036784300000000, -0.0022396000000000, 0.0000000000000000 ] - [ -0.0036074800000000, -0.0022352300000000, 0.0000000000000000 ] - [ 0.0000017900000000, 0.0011412700000000, 0.0000000000000000 ] - [ 0.0000025500000000, 0.0004050700000000, 0.0000028100000000 ] - [ 0.0000025500000000, 0.0004050700000000, -0.0000028100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015618000000000, -0.0007418200000000, -0.0007418200000000 ] - [ -0.0015120000000000, -0.0004014800000000, -0.0004014800000000 ] - [ 0.0015618000000000, 0.0007418200000000, 0.0007418200000000 ] - [ -0.0015120000000000, 0.0004014800000000, 0.0004014800000000 ] - [ -0.0015120000000000, 0.0004014800000000, -0.0004014800000000 ] - [ 0.0015618000000000, 0.0007418200000000, -0.0007418200000000 ] - [ -0.0015120000000000, -0.0004014800000000, 0.0004014800000000 ] - [ 0.0015618000000000, -0.0007418200000000, 0.0007418200000000 ] - [ 0.0010799300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002798900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003087300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003087300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0502456500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007345300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008665700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008665700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0813485400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001121300000000, 0.0026085200000000, 0.0000000000000000 ] - [ 0.0001121300000000, -0.0026085200000000, 0.0000000000000000 ] - [ 0.0387912700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001121300000000, 0.0000000000000000, 0.0026085200000000 ] - [ 0.0001121300000000, 0.0000000000000000, -0.0026085200000000 ] - [ -0.0005306300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002063000000000, -0.0004369600000000, 0.0000000000000000 ] - [ 0.0002063000000000, 0.0004369600000000, 0.0000000000000000 ] - [ 0.0002543900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002063000000000, 0.0000000000000000, -0.0004369600000000 ] - [ 0.0002063000000000, 0.0000000000000000, 0.0004369600000000 ] - [ 0.0014128600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002242500000000, -0.0004391700000000, 0.0000000000000000 ] - [ -0.0002242500000000, 0.0004391700000000, 0.0000000000000000 ] - [ -0.0010752600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0022705400000000, 0.0000000000000000, 0.0066113300000000 ] - [ -0.0022705400000000, 0.0000000000000000, -0.0066113300000000 ] - [ 0.0014128600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0022705400000000, 0.0066113300000000, 0.0000000000000000 ] - [ -0.0022705400000000, -0.0066113300000000, 0.0000000000000000 ] - [ -0.0010752600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002242500000000, 0.0000000000000000, -0.0004391700000000 ] - [ -0.0002242500000000, 0.0000000000000000, 0.0004391700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015754800000000, 0.0007112500000000, 0.0007112500000000 ] - [ 0.0015171600000000, 0.0003855200000000, 0.0003855200000000 ] - [ -0.0015754800000000, -0.0007112500000000, -0.0007112500000000 ] - [ 0.0015171600000000, -0.0003855200000000, -0.0003855200000000 ] - [ 0.0015171600000000, -0.0003855200000000, 0.0003855200000000 ] - [ -0.0015754800000000, -0.0007112500000000, 0.0007112500000000 ] - [ 0.0015171600000000, 0.0003855200000000, -0.0003855200000000 ] - [ -0.0015754800000000, 0.0007112500000000, -0.0007112500000000 ] - [ -0.0016870300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002677900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002951400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002951400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0463897500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007046000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008313900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008313900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0780125100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000899000000000, -0.0026138700000000, 0.0000000000000000 ] - [ -0.0000899000000000, 0.0026138700000000, 0.0000000000000000 ] - [ -0.0384871100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000899000000000, 0.0000000000000000, -0.0026138700000000 ] - [ -0.0000899000000000, 0.0000000000000000, 0.0026138700000000 ] - [ 0.0005024500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001979200000000, 0.0004595500000000, 0.0000000000000000 ] - [ -0.0001979200000000, -0.0004595500000000, 0.0000000000000000 ] - [ -0.0002396700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001979200000000, 0.0000000000000000, 0.0004595500000000 ] - [ -0.0001979200000000, 0.0000000000000000, -0.0004595500000000 ] - [ -0.0014326200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002147100000000, 0.0004556000000000, 0.0000000000000000 ] - [ 0.0002147100000000, -0.0004556000000000, 0.0000000000000000 ] - [ 0.0011050400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022084500000000, 0.0000000000000000, -0.0065593600000000 ] - [ 0.0022084500000000, 0.0000000000000000, 0.0065593600000000 ] - [ -0.0014326200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022084500000000, -0.0065593600000000, 0.0000000000000000 ] - [ 0.0022084500000000, 0.0065593600000000, 0.0000000000000000 ] - [ 0.0011050400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002147100000000, 0.0000000000000000, 0.0004556000000000 ] - [ 0.0002147100000000, 0.0000000000000000, -0.0004556000000000 ]