# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffc04afd-08ba-43a0-94b3-4512de880e47/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 Rb2GeF6 / Fm-3m (225) / materials id 8812](https://mdr.nims.go.jp/datasets/476319ba-9e86-46b7-8914-6c036bda6996) ## 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, 4.276336445000000, 4.276336445000000 ] # a - [ 4.276336445000000, 0.000000000000000, 4.276336445000000 ] # b - [ 4.276336445000000, 4.276336445000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.787271260000000, 0.212728740000000, 0.787271260000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.787271260000000, 0.787271260000000, 0.212728740000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.212728740000000, 0.212728740000000, 0.787271260000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.212728740000000, 0.787271260000000, 0.212728740000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.787271260000000, 0.212728740000000, 0.212728740000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.212728740000000, 0.787271260000000, 0.787271260000000 ] mass: 18.998403 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Rb # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ -0.116922512162160, 0.116922512162160, 0.116922512162160 ] # a* - [ 0.116922512162160, -0.116922512162160, 0.116922512162160 ] # b* - [ 0.116922512162160, 0.116922512162160, -0.116922512162160 ] # c*unit_cell: lattice: - [ 8.552672890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.552672890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.552672890000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.287271260000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.287271260000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.712728740000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.712728740000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.212728740000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.787271260000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.787271260000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.787271260000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.212728740000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.212728740000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.212728740000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.787271260000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.287271260000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.787271260000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212728740000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.712728740000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.712728740000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.287271260000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.787271260000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.287271260000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.712728740000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.212728740000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.712728740000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.287271260000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Ge # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30supercell: lattice: - [ 8.552672890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.552672890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.552672890000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.287271260000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.287271260000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.712728740000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.712728740000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.212728740000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.787271260000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.787271260000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.787271260000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.212728740000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.212728740000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.212728740000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.787271260000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.287271260000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.787271260000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212728740000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.712728740000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.712728740000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.287271260000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.787271260000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.287271260000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.712728740000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.212728740000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.712728740000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.287271260000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Ge # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0366389700000000, 0.0000528100000000, 0.0000000000000000 ] - [ -0.0007010700000000, -0.0000014000000000, -0.0000530000000000 ] - [ -0.0007010700000000, -0.0000014000000000, 0.0000530000000000 ] - [ -0.0021474400000000, 0.0000427800000000, 0.0000000000000000 ] - [ 0.0014265300000000, 0.0006962600000000, 0.0000000000000000 ] - [ 0.0013103300000000, -0.0007055800000000, 0.0000000000000000 ] - [ -0.0003913800000000, -0.0000550700000000, 0.0000000000000000 ] - [ -0.0050755900000000, -0.0000494500000000, -0.0000074300000000 ] - [ -0.0050755900000000, -0.0000494500000000, 0.0000074300000000 ] - [ -0.0008559000000000, 0.0000548700000000, 0.0000000000000000 ] - [ 0.0006296400000000, -0.0002657500000000, 0.0000000000000000 ] - [ 0.0005160900000000, 0.0002698400000000, 0.0000000000000000 ] - [ 0.0011418800000000, -0.0000465800000000, 0.0000000000000000 ] - [ 0.0008004200000000, -0.0000017700000000, -0.0000590400000000 ] - [ 0.0008004200000000, -0.0000017700000000, 0.0000590400000000 ] - [ 0.0003809900000000, 0.0000555400000000, 0.0000000000000000 ] - [ -0.0005514300000000, -0.0002701900000000, 0.0000000000000000 ] - [ -0.0006505700000000, 0.0002652100000000, 0.0000000000000000 ] - [ 0.0008356100000000, -0.0000595400000000, 0.0000000000000000 ] - [ 0.0007993500000000, 0.0000015300000000, -0.0000536300000000 ] - [ 0.0007993500000000, 0.0000015300000000, 0.0000536300000000 ] - [ 0.0014907600000000, 0.0000593500000000, 0.0000000000000000 ] - [ 0.0090986800000000, 0.0155945100000000, 0.0000000000000000 ] - [ 0.0088879900000000, -0.0153427900000000, 0.0000000000000000 ] - [ -0.0037156100000000, 0.0000089600000000, 0.0000000000000000 ] - [ -0.0021000600000000, -0.0000085800000000, 0.0000000000000000 ] - [ 0.0020739000000000, 0.0000034400000000, 0.0000000000000000 ] - [ 0.0250997700000000, -0.0002290000000000, 0.0000000000000000 ] - [ 0.0006119000000000, -0.0004409900000000, 0.0004416100000000 ] - [ -0.0000098600000000, -0.0004088600000000, 0.0005460500000000 ] - [ -0.0000180700000000, 0.0004163600000000, -0.0005462300000000 ] - [ 0.0006725300000000, 0.0004243300000000, -0.0003832700000000 ] - [ 0.0006725300000000, 0.0004243300000000, 0.0003832700000000 ] - [ -0.0000180700000000, 0.0004163600000000, 0.0005462300000000 ] - [ -0.0000098600000000, -0.0004088600000000, -0.0005460500000000 ] - [ 0.0006119000000000, -0.0004409900000000, -0.0004416100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1772337900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0013574600000000, -0.0020506800000000 ] - [ 0.0000000000000000, 0.0013574600000000, 0.0020506800000000 ] - [ 0.0000000000000000, 0.0052715400000000, 0.0000000000000000 ] - [ 0.0020506800000000, 0.0013574600000000, 0.0000000000000000 ] - [ -0.0020506800000000, 0.0013574600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019672700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0090416600000000, -0.0134440200000000 ] - [ 0.0000000000000000, 0.0090416600000000, 0.0134440200000000 ] - [ 0.0000000000000000, -0.0005277700000000, 0.0000000000000000 ] - [ -0.0003914000000000, -0.0006032300000000, 0.0000000000000000 ] - [ 0.0003914000000000, -0.0006032300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012197500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005647100000000, 0.0003881000000000 ] - [ 0.0000000000000000, 0.0005647100000000, -0.0003881000000000 ] - [ 0.0000000000000000, 0.0001257200000000, 0.0000000000000000 ] - [ -0.0003881000000000, 0.0005647100000000, 0.0000000000000000 ] - [ 0.0003881000000000, 0.0005647100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019672700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006032300000000, 0.0003914000000000 ] - [ 0.0000000000000000, -0.0006032300000000, -0.0003914000000000 ] - [ 0.0000000000000000, -0.0005277700000000, 0.0000000000000000 ] - [ 0.0134440200000000, 0.0090416600000000, 0.0000000000000000 ] - [ -0.0134440200000000, 0.0090416600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022063700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019686300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022063700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.1301408600000000, 0.0000000000000000 ] - [ -0.0013706000000000, 0.0021547800000000, 0.0013706000000000 ] - [ -0.0006405800000000, -0.0018952500000000, 0.0006405800000000 ] - [ 0.0006405800000000, -0.0018952500000000, 0.0006405800000000 ] - [ 0.0013706000000000, 0.0021547800000000, 0.0013706000000000 ] - [ 0.0013706000000000, 0.0021547800000000, -0.0013706000000000 ] - [ 0.0006405800000000, -0.0018952500000000, -0.0006405800000000 ] - [ -0.0006405800000000, -0.0018952500000000, -0.0006405800000000 ] - [ -0.0013706000000000, 0.0021547800000000, -0.0013706000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.1678383200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013573700000000, 0.0019539500000000 ] - [ 0.0000000000000000, -0.0013573700000000, -0.0019539500000000 ] - [ 0.0000000000000000, -0.0051880600000000, 0.0000000000000000 ] - [ -0.0019539500000000, -0.0013573700000000, 0.0000000000000000 ] - [ 0.0019539500000000, -0.0013573700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0020516000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0089431300000000, 0.0130639300000000 ] - [ 0.0000000000000000, -0.0089431300000000, -0.0130639300000000 ] - [ 0.0000000000000000, 0.0006682700000000, 0.0000000000000000 ] - [ 0.0004991000000000, 0.0006039100000000, 0.0000000000000000 ] - [ -0.0004991000000000, 0.0006039100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011048300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005589700000000, -0.0005051700000000 ] - [ 0.0000000000000000, -0.0005589700000000, 0.0005051700000000 ] - [ 0.0000000000000000, -0.0000200100000000, 0.0000000000000000 ] - [ 0.0005051700000000, -0.0005589700000000, 0.0000000000000000 ] - [ -0.0005051700000000, -0.0005589700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0020516000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006039100000000, -0.0004991000000000 ] - [ 0.0000000000000000, 0.0006039100000000, 0.0004991000000000 ] - [ 0.0000000000000000, 0.0006682700000000, 0.0000000000000000 ] - [ -0.0130639300000000, -0.0089431300000000, 0.0000000000000000 ] - [ 0.0130639300000000, -0.0089431300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021721600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0019467000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021721600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.1212811400000000, 0.0000000000000000 ] - [ 0.0013659800000000, -0.0021651000000000, -0.0013659800000000 ] - [ 0.0006380400000000, 0.0018994300000000, -0.0006380400000000 ] - [ -0.0006380400000000, 0.0018994300000000, -0.0006380400000000 ] - [ -0.0013659800000000, -0.0021651000000000, -0.0013659800000000 ] - [ -0.0013659800000000, -0.0021651000000000, 0.0013659800000000 ] - [ -0.0006380400000000, 0.0018994300000000, 0.0006380400000000 ] - [ 0.0006380400000000, 0.0018994300000000, 0.0006380400000000 ] - [ 0.0013659800000000, -0.0021651000000000, 0.0013659800000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0037141000000000, -0.0000729900000000, 0.0000000000000000 ] - [ -0.0037141000000000, 0.0000000000000000, -0.0000729900000000 ] - [ -0.0037141000000000, 0.0000000000000000, 0.0000729900000000 ] - [ -0.0037141000000000, 0.0000729900000000, 0.0000000000000000 ] - [ 0.1302993300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1211018200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020952900000000, -0.0000648600000000, 0.0000000000000000 ] - [ -0.0020952900000000, 0.0000000000000000, -0.0000648600000000 ] - [ -0.0020952900000000, 0.0000000000000000, 0.0000648600000000 ] - [ -0.0020952900000000, 0.0000648600000000, 0.0000000000000000 ] - [ 0.0020185100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018881700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020670000000000, -0.0000548800000000, 0.0000000000000000 ] - [ 0.0250970200000000, 0.0000000000000000, 0.0002851400000000 ] - [ 0.0250970200000000, 0.0000000000000000, -0.0002851400000000 ] - [ 0.0020670000000000, 0.0000548800000000, 0.0000000000000000 ] - [ -0.0021292700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0022361800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0250970200000000, 0.0002851400000000, 0.0000000000000000 ] - [ 0.0020670000000000, 0.0000000000000000, -0.0000548800000000 ] - [ 0.0020670000000000, 0.0000000000000000, 0.0000548800000000 ] - [ 0.0250970200000000, -0.0002851400000000, 0.0000000000000000 ] - [ -0.0021292700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0022361800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.3531908500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0069684000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0073927600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0073927600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016614700000000, 0.0058313700000000, 0.0058313700000000 ] - [ 0.0016831000000000, 0.0058079600000000, 0.0058079600000000 ] - [ 0.0016614700000000, -0.0058313700000000, -0.0058313700000000 ] - [ 0.0016831000000000, -0.0058079600000000, -0.0058079600000000 ] - [ 0.0016831000000000, -0.0058079600000000, 0.0058079600000000 ] - [ 0.0016614700000000, -0.0058313700000000, 0.0058313700000000 ] - [ 0.0016831000000000, 0.0058079600000000, -0.0058079600000000 ] - [ 0.0016614700000000, 0.0058313700000000, -0.0058313700000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006785700000000, -0.0014343900000000, 0.0003826800000000 ] - [ 0.0006785700000000, 0.0003826800000000, -0.0014343900000000 ] - [ -0.0000121600000000, 0.0005474800000000, -0.0005832400000000 ] - [ -0.0000121600000000, -0.0005832400000000, 0.0005474800000000 ] - [ 0.0022121700000000, -0.0004336200000000, -0.0004336200000000 ] - [ -0.0019658600000000, -0.0004104600000000, -0.0004104600000000 ] - [ -0.0000121600000000, 0.0005832400000000, -0.0005474800000000 ] - [ -0.0000121600000000, -0.0005474800000000, 0.0005832400000000 ] - [ 0.0006785700000000, -0.0003826800000000, 0.0014343900000000 ] - [ 0.0006785700000000, 0.0014343900000000, -0.0003826800000000 ] - [ 0.0022121700000000, 0.0004336200000000, 0.0004336200000000 ] - [ -0.0019658600000000, 0.0004104600000000, 0.0004104600000000 ] - [ 0.0006047300000000, 0.0013010600000000, 0.0004430600000000 ] - [ -0.0000179800000000, -0.0005457200000000, -0.0007029800000000 ] - [ 0.0006047300000000, -0.0004430600000000, -0.0013010600000000 ] - [ -0.0000179800000000, 0.0007029800000000, 0.0005457200000000 ] - [ -0.0018202500000000, 0.0004150400000000, -0.0004150400000000 ] - [ 0.0021229800000000, 0.0004317600000000, -0.0004317600000000 ] - [ -0.0000179800000000, -0.0007029800000000, -0.0005457200000000 ] - [ 0.0006047300000000, 0.0004430600000000, 0.0013010600000000 ] - [ -0.0000179800000000, 0.0005457200000000, 0.0007029800000000 ] - [ 0.0006047300000000, -0.0013010600000000, -0.0004430600000000 ] - [ -0.0018202500000000, -0.0004150400000000, 0.0004150400000000 ] - [ 0.0021229800000000, -0.0004317600000000, 0.0004317600000000 ] - [ 0.0016886000000000, 0.0058064700000000, 0.0058064700000000 ] - [ 0.0016886000000000, -0.0058064700000000, -0.0058064700000000 ] - [ 0.0016674700000000, -0.0058290900000000, 0.0058290900000000 ] - [ 0.0016674700000000, 0.0058290900000000, -0.0058290900000000 ] - [ -0.0183414100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007700200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008004100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0063015400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016561800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020324800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016561800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020324800000000, 0.0000000000000000, 0.0000000000000000 ]