# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/449291ba-4994-4110-9fe6-974bd25d157c/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 SnF3 / Fm-3m (225) / materials id 8289](https://mdr.nims.go.jp/datasets/a7839bfd-ed69-4941-9b04-6614a777bd20) ## 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, 4.343044195000000, 4.343044195000000 ] # a - [ 4.343044195000000, 0.000000000000000, 4.343044195000000 ] # b - [ 4.343044195000000, 4.343044195000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.270403380000000, 0.729596620000000, 0.729596620000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.270403380000000, 0.729596620000000, 0.270403380000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.729596620000000, 0.270403380000000, 0.270403380000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.729596620000000, 0.729596620000000, 0.270403380000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.270403380000000, 0.270403380000000, 0.729596620000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.729596620000000, 0.270403380000000, 0.729596620000000 ] mass: 18.998403 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ -0.115126620303711, 0.115126620303711, 0.115126620303711 ] # a* - [ 0.115126620303711, -0.115126620303711, 0.115126620303711 ] # b* - [ 0.115126620303711, 0.115126620303711, -0.115126620303711 ] # c*unit_cell: lattice: - [ 8.686088390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.686088390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.686088390000000 ] # c points: - symbol: F # 1 coordinates: [ 0.729596620000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.270403380000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.270403380000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.729596620000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.270403380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.229596620000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.729596620000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.770403380000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.270403380000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.229596620000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.770403380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.729596620000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.229596620000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.270403380000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.770403380000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.229596620000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.770403380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.229596620000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.229596620000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.770403380000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.770403380000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729596620000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.270403380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.729596620000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Sn # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 26supercell: lattice: - [ 8.686088390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.686088390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.686088390000000 ] # c points: - symbol: F # 1 coordinates: [ 0.729596620000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.270403380000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.270403380000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.729596620000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.270403380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.229596620000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.729596620000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.770403380000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.270403380000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.229596620000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.770403380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.729596620000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.229596620000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.270403380000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.770403380000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.229596620000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.770403380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.229596620000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.229596620000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.770403380000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.770403380000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729596620000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.270403380000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.729596620000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Sn # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 26displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001958200000000, -0.0142317200000000, 0.0000000000000000 ] - [ 0.0064614900000000, 0.0063988900000000, 0.0000000000000000 ] - [ -0.0000130900000000, -0.0003293200000000, 0.0000000000000000 ] - [ 0.0000140400000000, -0.0022081800000000, -0.0000051700000000 ] - [ 0.0000140400000000, -0.0022081800000000, 0.0000051700000000 ] - [ 0.0000680100000000, 0.0000324700000000, 0.0000000000000000 ] - [ 0.0000133100000000, 0.0001769700000000, 0.0000000000000000 ] - [ -0.0000674500000000, 0.0000009200000000, 0.0000000000000000 ] - [ -0.0000043700000000, 0.0000739100000000, 0.0000000000000000 ] - [ 0.0000001800000000, 0.0002175600000000, 0.0000112300000000 ] - [ 0.0000001800000000, 0.0002175600000000, -0.0000112300000000 ] - [ -0.0065626300000000, 0.0064667200000000, 0.0000000000000000 ] - [ 0.0000202000000000, -0.0000577500000000, 0.0000000000000000 ] - [ -0.0000667600000000, 0.0000041700000000, 0.0000000000000000 ] - [ -0.0000140900000000, -0.0002537100000000, 0.0000000000000000 ] - [ 0.0000027100000000, -0.0001210600000000, 0.0000114100000000 ] - [ 0.0000027100000000, -0.0001210600000000, -0.0000114100000000 ] - [ -0.0009762100000000, -0.0007061900000000, 0.0000000000000000 ] - [ 0.0000161500000000, 0.0002100900000000, 0.0000000000000000 ] - [ 0.0009949300000000, -0.0007222500000000, 0.0000000000000000 ] - [ -0.0000146500000000, 0.0008038600000000, 0.0000000000000000 ] - [ 0.0000011800000000, 0.0002175700000000, 0.0000129600000000 ] - [ 0.0000011800000000, 0.0002175700000000, -0.0000129600000000 ] - [ 0.0000686900000000, 0.0000223900000000, 0.0000000000000000 ] - [ 0.0003315700000000, 0.0105394900000000, 0.0000000000000000 ] - [ -0.0000018000000000, -0.0004346100000000, 0.0000000000000000 ] - [ 0.0000028000000000, -0.0007608700000000, 0.0000000000000000 ] - [ -0.0000975500000000, 0.0038694800000000, 0.0000000000000000 ] - [ -0.0000017700000000, 0.0006370400000000, 0.0000000000000000 ] - [ 0.0000062900000000, -0.0062820200000000, 0.0000000000000000 ] - [ -0.0000063300000000, -0.0023331500000000, 0.0000000000000000 ] - [ 0.0000028500000000, 0.0006634000000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1420896700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0064357600000000, 0.0074555700000000, 0.0000000000000000 ] - [ 0.0210901400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0064357600000000, 0.0000000000000000, -0.0074555700000000 ] - [ 0.0064357600000000, 0.0000000000000000, 0.0074555700000000 ] - [ 0.0000176500000000, 0.0011123600000000, 0.0000000000000000 ] - [ -0.0016160500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000176500000000, -0.0011123600000000, 0.0000000000000000 ] - [ 0.0016426000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000176500000000, 0.0000000000000000, 0.0011123600000000 ] - [ 0.0000176500000000, 0.0000000000000000, -0.0011123600000000 ] - [ 0.0064357600000000, -0.0074555700000000, 0.0000000000000000 ] - [ 0.0036490100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000166200000000, -0.0011143900000000, 0.0000000000000000 ] - [ -0.0040698600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007249000000000, 0.0000000000000000, -0.0051455900000000 ] - [ -0.0007249000000000, 0.0000000000000000, 0.0051455900000000 ] - [ -0.0007249000000000, -0.0051455900000000, 0.0000000000000000 ] - [ 0.0036490100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007249000000000, 0.0051455900000000, 0.0000000000000000 ] - [ -0.0040698600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000166200000000, 0.0000000000000000, 0.0011143900000000 ] - [ 0.0000166200000000, 0.0000000000000000, -0.0011143900000000 ] - [ 0.0000166200000000, 0.0011143900000000, 0.0000000000000000 ] - [ 0.0971633900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000091400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000000600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015732500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001944800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002478400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001944800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002478400000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1493422100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0064344500000000, -0.0077352000000000, 0.0000000000000000 ] - [ -0.0209816300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0064344500000000, 0.0000000000000000, 0.0077352000000000 ] - [ -0.0064344500000000, 0.0000000000000000, -0.0077352000000000 ] - [ -0.0000136100000000, -0.0010862600000000, 0.0000000000000000 ] - [ 0.0016463700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000136100000000, 0.0010862600000000, 0.0000000000000000 ] - [ -0.0016605400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000136100000000, 0.0000000000000000, -0.0010862600000000 ] - [ -0.0000136100000000, 0.0000000000000000, 0.0010862600000000 ] - [ -0.0064344500000000, 0.0077352000000000, 0.0000000000000000 ] - [ -0.0036147100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000200500000000, 0.0010829700000000, 0.0000000000000000 ] - [ 0.0040306900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007071800000000, 0.0000000000000000, 0.0051906800000000 ] - [ 0.0007071800000000, 0.0000000000000000, -0.0051906800000000 ] - [ 0.0007071800000000, 0.0051906800000000, 0.0000000000000000 ] - [ -0.0036147100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007071800000000, -0.0051906800000000, 0.0000000000000000 ] - [ 0.0040306900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000200500000000, 0.0000000000000000, -0.0010829700000000 ] - [ -0.0000200500000000, 0.0000000000000000, 0.0010829700000000 ] - [ -0.0000200500000000, -0.0010829700000000, 0.0000000000000000 ] - [ -0.1054855200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000179000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000099100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005594100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002306700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002795500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002306700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002795500000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1054034800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0105342900000000, 0.0002973700000000, 0.0000000000000000 ] - [ 0.0972379700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0105342900000000, 0.0000000000000000, -0.0002973700000000 ] - [ 0.0105342900000000, 0.0000000000000000, 0.0002973700000000 ] - [ 0.0006327400000000, 0.0000082200000000, 0.0000000000000000 ] - [ 0.0000297100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006327400000000, -0.0000082200000000, 0.0000000000000000 ] - [ -0.0000042600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006327400000000, 0.0000000000000000, 0.0000082200000000 ] - [ 0.0006327400000000, 0.0000000000000000, -0.0000082200000000 ] - [ 0.0105342900000000, -0.0002973700000000, 0.0000000000000000 ] - [ -0.0002115800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007562000000000, -0.0000088500000000, 0.0000000000000000 ] - [ -0.0002178800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023267700000000, 0.0000000000000000, 0.0000180100000000 ] - [ -0.0023267700000000, 0.0000000000000000, -0.0000180100000000 ] - [ -0.0023267700000000, 0.0000180100000000, 0.0000000000000000 ] - [ -0.0002115800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023267700000000, -0.0000180100000000, 0.0000000000000000 ] - [ -0.0002178800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007562000000000, 0.0000000000000000, 0.0000088500000000 ] - [ -0.0007562000000000, 0.0000000000000000, -0.0000088500000000 ] - [ -0.0007562000000000, 0.0000088500000000, 0.0000000000000000 ] - [ -0.3038557600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016163000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021308300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0676736500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0059982700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0047220700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0059982700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0047220700000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 26 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000098200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004312300000000, -0.0000183700000000, 0.0000000000000000 ] - [ -0.0000079000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004312300000000, 0.0000000000000000, 0.0000183700000000 ] - [ -0.0004312300000000, 0.0000000000000000, -0.0000183700000000 ] - [ -0.0062792200000000, -0.0000034100000000, 0.0000000000000000 ] - [ 0.0004075100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0062792200000000, 0.0000034100000000, 0.0000000000000000 ] - [ 0.0017171600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0062792200000000, 0.0000000000000000, -0.0000034100000000 ] - [ -0.0062792200000000, 0.0000000000000000, 0.0000034100000000 ] - [ -0.0004312300000000, 0.0000183700000000, 0.0000000000000000 ] - [ 0.0003098600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0038647000000000, -0.0000153700000000, 0.0000000000000000 ] - [ 0.0002172200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006579100000000, 0.0000000000000000, 0.0000247400000000 ] - [ 0.0006579100000000, 0.0000000000000000, -0.0000247400000000 ] - [ 0.0006579100000000, 0.0000247400000000, 0.0000000000000000 ] - [ 0.0003098600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006579100000000, -0.0000247400000000, 0.0000000000000000 ] - [ 0.0002172200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0038647000000000, 0.0000000000000000, 0.0000153700000000 ] - [ 0.0038647000000000, 0.0000000000000000, -0.0000153700000000 ] - [ 0.0038647000000000, 0.0000153700000000, 0.0000000000000000 ] - [ 0.0016175000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0603457400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0676719400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013667400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0047233000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0037299600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0047233000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0037299600000000, 0.0000000000000000, 0.0000000000000000 ]