# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a1ec6cd-4f16-4fa9-8fad-a397c184e32f/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 Cs2RbYF6 / Fm-3m (225) / materials id 7886](https://mdr.nims.go.jp/datasets/ab1fa106-a78c-493b-a09b-f3d4ab0f2b1e) ## 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, 4.819516495000000, 4.819516495000000 ] # a - [ 4.819516495000000, 0.000000000000000, 4.819516495000000 ] # b - [ 4.819516495000000, 4.819516495000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.723641750000000, 0.276358250000000, 0.276358250000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.723641750000000, 0.276358250000000, 0.723641750000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.276358250000000, 0.723641750000000, 0.276358250000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.723641750000000, 0.723641750000000, 0.276358250000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.276358250000000, 0.723641750000000, 0.723641750000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.276358250000000, 0.276358250000000, 0.723641750000000 ] mass: 18.998403 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Y # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.103744846712056, 0.103744846712056, 0.103744846712056 ] # a* - [ 0.103744846712056, -0.103744846712056, 0.103744846712056 ] # b* - [ 0.103744846712056, 0.103744846712056, -0.103744846712056 ] # c*unit_cell: lattice: - [ 9.639032990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.639032990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.639032990000000 ] # c points: - symbol: F # 1 coordinates: [ 0.276358250000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.723641750000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.776358250000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.223641750000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.723641750000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.776358250000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.276358250000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.223641750000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.276358250000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723641750000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.723641750000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.276358250000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.776358250000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.723641750000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.500000000000000, 0.776358250000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.723641750000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.223641750000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.276358250000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.776358250000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.223641750000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.276358250000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.223641750000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.223641750000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.776358250000000 ] mass: 18.998403 reduced_to: 6 - symbol: Rb # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Y # 29 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 40 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34supercell: lattice: - [ 9.639032990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.639032990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.639032990000000 ] # c points: - symbol: F # 1 coordinates: [ 0.276358250000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.723641750000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.776358250000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.223641750000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.723641750000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.776358250000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.276358250000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.223641750000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.276358250000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723641750000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.723641750000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.276358250000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.776358250000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.723641750000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.500000000000000, 0.776358250000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.723641750000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.223641750000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.276358250000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.776358250000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.223641750000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.276358250000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.223641750000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.223641750000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.776358250000000 ] mass: 18.998403 reduced_to: 6 - symbol: Rb # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Y # 29 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 40 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000939900000000, -0.0071091600000000, 0.0000000000000000 ] - [ -0.0003969800000000, -0.0003722100000000, 0.0000000000000000 ] - [ -0.0012741400000000, 0.0011650900000000, 0.0000000000000000 ] - [ -0.0000003600000000, -0.0007965200000000, 0.0000028400000000 ] - [ -0.0000481900000000, 0.0005231800000000, 0.0000000000000000 ] - [ -0.0000003600000000, -0.0007965200000000, -0.0000028400000000 ] - [ 0.0000071700000000, 0.0012673800000000, 0.0000000000000000 ] - [ 0.0012629600000000, 0.0011667300000000, 0.0000000000000000 ] - [ 0.0003929200000000, -0.0003669300000000, 0.0000000000000000 ] - [ -0.0000010400000000, 0.0007465100000000, -0.0000013300000000 ] - [ 0.0000038800000000, 0.0002672600000000, 0.0000000000000000 ] - [ -0.0000010400000000, 0.0007465100000000, 0.0000013300000000 ] - [ 0.0000046300000000, -0.0002632300000000, 0.0000000000000000 ] - [ 0.0053650600000000, 0.0013104200000000, 0.0000000000000000 ] - [ 0.0003972000000000, 0.0003427600000000, 0.0000000000000000 ] - [ -0.0000076900000000, -0.0019768600000000, -0.0000226100000000 ] - [ 0.0000037500000000, -0.0009805200000000, 0.0000000000000000 ] - [ -0.0000076900000000, -0.0019768600000000, 0.0000226100000000 ] - [ -0.0000038600000000, 0.0005162000000000, 0.0000000000000000 ] - [ -0.0003926100000000, 0.0003469000000000, 0.0000000000000000 ] - [ -0.0052976800000000, 0.0013206100000000, 0.0000000000000000 ] - [ 0.0000021200000000, 0.0007465000000000, -0.0000018700000000 ] - [ -0.0000050100000000, 0.0016675800000000, 0.0000000000000000 ] - [ 0.0000021200000000, 0.0007465000000000, 0.0000018700000000 ] - [ 0.0000432500000000, 0.0010013800000000, 0.0000000000000000 ] - [ 0.0000039000000000, -0.0006530800000000, 0.0000000000000000 ] - [ 0.0000006100000000, 0.0006352800000000, 0.0000000000000000 ] - [ -0.0000060400000000, -0.0018029800000000, 0.0000000000000000 ] - [ -0.0001475800000000, 0.0095309300000000, 0.0000000000000000 ] - [ -0.0000058400000000, -0.0017333900000000, 0.0000000000000000 ] - [ 0.0000046500000000, 0.0016874500000000, 0.0000000000000000 ] - [ 0.0000074100000000, -0.0032848900000000, 0.0000000000000000 ] - [ 0.0003218200000000, -0.0008916500000000, -0.0019452800000000 ] - [ -0.0001364200000000, 0.0000018600000000, -0.0002280200000000 ] - [ -0.0003243000000000, -0.0009152800000000, -0.0019521500000000 ] - [ 0.0001391500000000, -0.0000059400000000, -0.0002309900000000 ] - [ -0.0001364200000000, 0.0000018600000000, 0.0002280200000000 ] - [ 0.0003218200000000, -0.0008916500000000, 0.0019452800000000 ] - [ 0.0001391500000000, -0.0000059400000000, 0.0002309900000000 ] - [ -0.0003243000000000, -0.0009152800000000, 0.0019521500000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1155601000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003530400000000, -0.0003979300000000, 0.0000000000000000 ] - [ 0.0011762000000000, -0.0023832400000000, 0.0000000000000000 ] - [ 0.0011762000000000, 0.0000000000000000, 0.0023832400000000 ] - [ 0.0205033500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011762000000000, 0.0000000000000000, -0.0023832400000000 ] - [ -0.0005364900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011762000000000, 0.0023832400000000, 0.0000000000000000 ] - [ 0.0003530400000000, 0.0003979300000000, 0.0000000000000000 ] - [ 0.0003530400000000, 0.0000000000000000, -0.0003979300000000 ] - [ 0.0001186200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003530400000000, 0.0000000000000000, 0.0003979300000000 ] - [ 0.0013010600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012885100000000, 0.0079223100000000, 0.0000000000000000 ] - [ -0.0003784100000000, 0.0004013400000000, 0.0000000000000000 ] - [ 0.0012885100000000, 0.0000000000000000, 0.0079223100000000 ] - [ -0.0008547700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012885100000000, 0.0000000000000000, -0.0079223100000000 ] - [ 0.0013010600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003784100000000, -0.0004013400000000, 0.0000000000000000 ] - [ 0.0012885100000000, -0.0079223100000000, 0.0000000000000000 ] - [ -0.0003784100000000, 0.0000000000000000, -0.0004013400000000 ] - [ -0.0008547700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003784100000000, 0.0000000000000000, 0.0004013400000000 ] - [ 0.0137935700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003611500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003967900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003967900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0697510500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010347700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011547700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011547700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020252100000000, 0.0008048000000000, 0.0008048000000000 ] - [ -0.0014946100000000, -0.0004525000000000, -0.0004525000000000 ] - [ 0.0020252100000000, -0.0008048000000000, -0.0008048000000000 ] - [ -0.0014946100000000, 0.0004525000000000, 0.0004525000000000 ] - [ -0.0014946100000000, -0.0004525000000000, 0.0004525000000000 ] - [ 0.0020252100000000, 0.0008048000000000, -0.0008048000000000 ] - [ -0.0014946100000000, 0.0004525000000000, -0.0004525000000000 ] - [ 0.0020252100000000, -0.0008048000000000, 0.0008048000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1117907900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003376800000000, 0.0004001900000000, 0.0000000000000000 ] - [ -0.0011537400000000, 0.0024036200000000, 0.0000000000000000 ] - [ -0.0011537400000000, 0.0000000000000000, -0.0024036200000000 ] - [ -0.0202720000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011537400000000, 0.0000000000000000, 0.0024036200000000 ] - [ 0.0005453400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011537400000000, -0.0024036200000000, 0.0000000000000000 ] - [ -0.0003376800000000, -0.0004001900000000, 0.0000000000000000 ] - [ -0.0003376800000000, 0.0000000000000000, 0.0004001900000000 ] - [ -0.0001076400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003376800000000, 0.0000000000000000, -0.0004001900000000 ] - [ -0.0013040400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013266100000000, -0.0078280100000000, 0.0000000000000000 ] - [ 0.0003729200000000, -0.0003988100000000, 0.0000000000000000 ] - [ -0.0013266100000000, 0.0000000000000000, -0.0078280100000000 ] - [ 0.0008557700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013266100000000, 0.0000000000000000, 0.0078280100000000 ] - [ -0.0013040400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003729200000000, 0.0003988100000000, 0.0000000000000000 ] - [ -0.0013266100000000, 0.0078280100000000, 0.0000000000000000 ] - [ 0.0003729200000000, 0.0000000000000000, 0.0003988100000000 ] - [ 0.0008557700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003729200000000, 0.0000000000000000, -0.0003988100000000 ] - [ -0.0147782400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003569200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003836100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003836100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0652349100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010051500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011329800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011329800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020273500000000, -0.0007820500000000, -0.0007820500000000 ] - [ 0.0014981400000000, 0.0004378400000000, 0.0004378400000000 ] - [ -0.0020273500000000, 0.0007820500000000, 0.0007820500000000 ] - [ 0.0014981400000000, -0.0004378400000000, -0.0004378400000000 ] - [ 0.0014981400000000, 0.0004378400000000, -0.0004378400000000 ] - [ -0.0020273500000000, -0.0007820500000000, 0.0007820500000000 ] - [ 0.0014981400000000, -0.0004378400000000, 0.0004378400000000 ] - [ -0.0020273500000000, 0.0007820500000000, -0.0007820500000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0147949400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006365300000000, 0.0000033000000000, 0.0000000000000000 ] - [ 0.0010038800000000, -0.0000312600000000, 0.0000000000000000 ] - [ 0.0010038800000000, 0.0000000000000000, 0.0000312600000000 ] - [ 0.0137930400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010038800000000, 0.0000000000000000, -0.0000312600000000 ] - [ -0.0003517700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010038800000000, 0.0000312600000000, 0.0000000000000000 ] - [ 0.0006365300000000, -0.0000033000000000, 0.0000000000000000 ] - [ 0.0006365300000000, 0.0000000000000000, 0.0000033000000000 ] - [ -0.0003510400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006365300000000, 0.0000000000000000, -0.0000033000000000 ] - [ 0.0003776300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018064900000000, -0.0000055700000000, 0.0000000000000000 ] - [ -0.0006555400000000, -0.0000001900000000, 0.0000000000000000 ] - [ -0.0018064900000000, 0.0000000000000000, -0.0000055700000000 ] - [ 0.0003927300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018064900000000, 0.0000000000000000, 0.0000055700000000 ] - [ 0.0003776300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006555400000000, 0.0000001900000000, 0.0000000000000000 ] - [ -0.0018064900000000, 0.0000055700000000, 0.0000000000000000 ] - [ -0.0006555400000000, 0.0000000000000000, 0.0000001900000000 ] - [ 0.0003927300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006555400000000, 0.0000000000000000, -0.0000001900000000 ] - [ -0.0446309200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006068600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006980800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006980800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0150487200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017163000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021130900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021130900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006400600000000, 0.0014776400000000, 0.0014776400000000 ] - [ 0.0006507900000000, -0.0014696300000000, -0.0014696300000000 ] - [ 0.0006400600000000, -0.0014776400000000, -0.0014776400000000 ] - [ 0.0006507900000000, 0.0014696300000000, 0.0014696300000000 ] - [ 0.0006507900000000, -0.0014696300000000, 0.0014696300000000 ] - [ 0.0006400600000000, 0.0014776400000000, -0.0014776400000000 ] - [ 0.0006507900000000, 0.0014696300000000, -0.0014696300000000 ] - [ 0.0006400600000000, -0.0014776400000000, 0.0014776400000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0651592800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017366700000000, 0.0000001900000000, 0.0000000000000000 ] - [ -0.0032874600000000, -0.0000134800000000, 0.0000000000000000 ] - [ -0.0032874600000000, 0.0000000000000000, 0.0000134800000000 ] - [ 0.0698467300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0032874600000000, 0.0000000000000000, -0.0000134800000000 ] - [ 0.0010173300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0032874600000000, 0.0000134800000000, 0.0000000000000000 ] - [ -0.0017366700000000, -0.0000001900000000, 0.0000000000000000 ] - [ -0.0017366700000000, 0.0000000000000000, 0.0000001900000000 ] - [ 0.0010312900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017366700000000, 0.0000000000000000, -0.0000001900000000 ] - [ -0.0011380500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0095320600000000, -0.0002065800000000, 0.0000000000000000 ] - [ 0.0016872400000000, 0.0000032600000000, 0.0000000000000000 ] - [ 0.0095320600000000, 0.0000000000000000, -0.0002065800000000 ] - [ -0.0011485800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0095320600000000, 0.0000000000000000, 0.0002065800000000 ] - [ -0.0011380500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016872400000000, -0.0000032600000000, 0.0000000000000000 ] - [ 0.0095320600000000, 0.0002065800000000, 0.0000000000000000 ] - [ 0.0016872400000000, 0.0000000000000000, -0.0000032600000000 ] - [ -0.0011485800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016872400000000, 0.0000000000000000, 0.0000032600000000 ] - [ 0.0150478300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017180200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021145700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021145700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1863895900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0046152300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0051559900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0051559900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013756800000000, -0.0038984000000000, -0.0038984000000000 ] - [ 0.0013478300000000, 0.0039116900000000, 0.0039116900000000 ] - [ 0.0013756800000000, 0.0038984000000000, 0.0038984000000000 ] - [ 0.0013478300000000, -0.0039116900000000, -0.0039116900000000 ] - [ 0.0013478300000000, 0.0039116900000000, -0.0039116900000000 ] - [ 0.0013756800000000, -0.0038984000000000, 0.0038984000000000 ] - [ 0.0013478300000000, -0.0039116900000000, 0.0039116900000000 ] - [ 0.0013756800000000, 0.0038984000000000, -0.0038984000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020531400000000, 0.0003171700000000, 0.0003171700000000 ] - [ -0.0009003900000000, -0.0007928500000000, 0.0019498500000000 ] - [ -0.0009003900000000, 0.0007928500000000, -0.0019498500000000 ] - [ 0.0000127700000000, -0.0002286300000000, 0.0004427300000000 ] - [ -0.0014629300000000, 0.0001392000000000, 0.0001392000000000 ] - [ -0.0009003900000000, -0.0019498500000000, 0.0007928500000000 ] - [ 0.0020531400000000, -0.0003171700000000, -0.0003171700000000 ] - [ 0.0000127700000000, 0.0004427300000000, -0.0002286300000000 ] - [ 0.0000127700000000, -0.0004427300000000, 0.0002286300000000 ] - [ -0.0009003900000000, 0.0019498500000000, -0.0007928500000000 ] - [ -0.0014629300000000, -0.0001392000000000, -0.0001392000000000 ] - [ 0.0000127700000000, 0.0002286300000000, -0.0004427300000000 ] - [ -0.0014803600000000, -0.0001358300000000, 0.0001358300000000 ] - [ -0.0008690500000000, 0.0007901200000000, 0.0019390200000000 ] - [ -0.0008690500000000, -0.0007901200000000, -0.0019390200000000 ] - [ -0.0008690500000000, 0.0019390200000000, 0.0007901200000000 ] - [ 0.0020297600000000, -0.0003276300000000, 0.0003276300000000 ] - [ 0.0000152400000000, 0.0002293400000000, 0.0004441000000000 ] - [ -0.0014803600000000, 0.0001358300000000, -0.0001358300000000 ] - [ 0.0000152400000000, -0.0004441000000000, -0.0002293400000000 ] - [ 0.0000152400000000, 0.0004441000000000, 0.0002293400000000 ] - [ 0.0000152400000000, -0.0002293400000000, -0.0004441000000000 ] - [ 0.0020297600000000, 0.0003276300000000, -0.0003276300000000 ] - [ -0.0008690500000000, -0.0019390200000000, -0.0007901200000000 ] - [ 0.0006676200000000, 0.0014679300000000, 0.0014679300000000 ] - [ 0.0006676200000000, -0.0014679300000000, -0.0014679300000000 ] - [ 0.0006556300000000, -0.0014757700000000, 0.0014757700000000 ] - [ 0.0006556300000000, 0.0014757700000000, -0.0014757700000000 ] - [ 0.0013667400000000, -0.0039101100000000, -0.0039101100000000 ] - [ 0.0013667400000000, 0.0039101100000000, 0.0039101100000000 ] - [ 0.0013891600000000, 0.0038900300000000, -0.0038900300000000 ] - [ 0.0013891600000000, -0.0038900300000000, 0.0038900300000000 ] - [ -0.0074345900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0042386400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006512400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006903900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013154000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014728900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013154000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014728900000000, 0.0000000000000000, 0.0000000000000000 ]