# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e9e6d3b-ad3f-4da7-b201-d72a2e1e14b5/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 CaPbF6 / Fm-3m (225) / materials id 20463](https://mdr.nims.go.jp/datasets/987dd677-b831-4b8d-86e0-eb5ea3abeebf) ## 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, 4.303967270000000, 4.303967270000000 ] # a - [ 4.303967270000000, 0.000000000000000, 4.303967270000000 ] # b - [ 4.303967270000000, 4.303967270000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.758891070000000, 0.241108930000000, 0.241108930000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.758891070000000, 0.758891070000000, 0.241108930000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.241108930000000, 0.758891070000000, 0.758891070000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.241108930000000, 0.758891070000000, 0.241108930000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.758891070000000, 0.241108930000000, 0.758891070000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.241108930000000, 0.241108930000000, 0.758891070000000 ] mass: 18.998403 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ -0.116171887152850, 0.116171887152850, 0.116171887152850 ] # a* - [ 0.116171887152850, -0.116171887152850, 0.116171887152850 ] # b* - [ 0.116171887152850, 0.116171887152850, -0.116171887152850 ] # c*unit_cell: lattice: - [ 8.607934540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.607934540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.607934540000000 ] # c points: - symbol: F # 1 coordinates: [ 0.741108930000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.258891070000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.258891070000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.241108930000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.258891070000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.741108930000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.741108930000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758891070000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.258891070000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.741108930000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.758891070000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241108930000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.241108930000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.758891070000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.758891070000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.241108930000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.258891070000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.241108930000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.241108930000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.258891070000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.758891070000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.741108930000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.758891070000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.741108930000000 ] mass: 18.998403 reduced_to: 6 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 29supercell: lattice: - [ 8.607934540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.607934540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.607934540000000 ] # c points: - symbol: F # 1 coordinates: [ 0.741108930000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.258891070000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.258891070000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.241108930000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.258891070000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.741108930000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.741108930000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758891070000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.258891070000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.741108930000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.758891070000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241108930000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.241108930000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.758891070000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.758891070000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.241108930000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.258891070000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.241108930000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.241108930000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.258891070000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.758891070000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.741108930000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.758891070000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.741108930000000 ] mass: 18.998403 reduced_to: 6 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 29displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001872200000000, -0.0116860400000000, 0.0000000000000000 ] - [ -0.0000001200000000, -0.0006488200000000, 0.0000001900000000 ] - [ -0.0000009700000000, -0.0005036400000000, 0.0000000000000000 ] - [ -0.0017050100000000, 0.0018770900000000, 0.0000000000000000 ] - [ 0.0045244100000000, 0.0033082600000000, 0.0000000000000000 ] - [ -0.0000001200000000, -0.0006488200000000, -0.0000001900000000 ] - [ -0.0000031400000000, 0.0002259200000000, 0.0000000000000000 ] - [ 0.0000015000000000, 0.0004638500000000, -0.0000017300000000 ] - [ 0.0000031400000000, 0.0000998800000000, 0.0000000000000000 ] - [ 0.0000867200000000, -0.0001216900000000, 0.0000000000000000 ] - [ -0.0000857200000000, 0.0001427300000000, 0.0000000000000000 ] - [ 0.0000015000000000, 0.0004638500000000, 0.0000017300000000 ] - [ 0.0000007500000000, -0.0000822100000000, 0.0000000000000000 ] - [ 0.0000061800000000, -0.0018441100000000, 0.0000100800000000 ] - [ -0.0000006900000000, -0.0003181200000000, 0.0000000000000000 ] - [ 0.0000842200000000, 0.0001415200000000, 0.0000000000000000 ] - [ -0.0000836300000000, -0.0001123600000000, 0.0000000000000000 ] - [ 0.0000061800000000, -0.0018441100000000, -0.0000100800000000 ] - [ -0.0000000400000000, 0.0006287700000000, 0.0000000000000000 ] - [ -0.0000007800000000, 0.0004616400000000, 0.0000063500000000 ] - [ 0.0000026400000000, 0.0014260900000000, 0.0000000000000000 ] - [ -0.0046015100000000, 0.0033190600000000, 0.0000000000000000 ] - [ 0.0017252800000000, 0.0018895000000000, 0.0000000000000000 ] - [ -0.0000007800000000, 0.0004616400000000, -0.0000063500000000 ] - [ -0.0000843200000000, 0.0026355600000000, 0.0000000000000000 ] - [ -0.0000003900000000, -0.0004548300000000, 0.0000000000000000 ] - [ 0.0000011700000000, 0.0005755200000000, 0.0000000000000000 ] - [ 0.0000048000000000, -0.0045397300000000, 0.0000000000000000 ] - [ -0.0000070300000000, -0.0044815300000000, 0.0000000000000000 ] - [ -0.0000002100000000, 0.0008887200000000, 0.0000000000000000 ] - [ 0.0000015900000000, -0.0009092400000000, 0.0000000000000000 ] - [ 0.0003116000000000, 0.0091856600000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1612542200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018797900000000, 0.0000000000000000, 0.0069758400000000 ] - [ 0.0109490500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018797900000000, -0.0069758400000000, 0.0000000000000000 ] - [ 0.0033241500000000, 0.0104113800000000, 0.0000000000000000 ] - [ 0.0018797900000000, 0.0000000000000000, -0.0069758400000000 ] - [ -0.0018755800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001437900000000, 0.0000000000000000, -0.0011807900000000 ] - [ 0.0017664900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001437900000000, 0.0011807900000000, 0.0000000000000000 ] - [ -0.0001096200000000, -0.0011793600000000, 0.0000000000000000 ] - [ 0.0001437900000000, 0.0000000000000000, 0.0011807900000000 ] - [ 0.0043766600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0033241500000000, 0.0000000000000000, 0.0104113800000000 ] - [ -0.0038780800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001096200000000, 0.0011793600000000, 0.0000000000000000 ] - [ 0.0001437900000000, -0.0011807900000000, 0.0000000000000000 ] - [ 0.0033241500000000, 0.0000000000000000, -0.0104113800000000 ] - [ 0.0043766600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001096200000000, 0.0000000000000000, -0.0011793600000000 ] - [ -0.0038780800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0033241500000000, -0.0104113800000000, 0.0000000000000000 ] - [ 0.0018797900000000, 0.0069758400000000, 0.0000000000000000 ] - [ -0.0001096200000000, 0.0000000000000000, 0.0011793600000000 ] - [ 0.0221254700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002208500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008228600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008228600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011181400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011181400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003457900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1068047900000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1660240100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018808100000000, 0.0000000000000000, -0.0069333000000000 ] - [ -0.0107059500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018808100000000, 0.0069333000000000, 0.0000000000000000 ] - [ -0.0032967800000000, -0.0105952600000000, 0.0000000000000000 ] - [ -0.0018808100000000, 0.0000000000000000, 0.0069333000000000 ] - [ 0.0019162800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001378400000000, 0.0000000000000000, 0.0011508000000000 ] - [ -0.0017971500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001378400000000, -0.0011508000000000, 0.0000000000000000 ] - [ 0.0001225600000000, 0.0011593000000000, 0.0000000000000000 ] - [ -0.0001378400000000, 0.0000000000000000, -0.0011508000000000 ] - [ -0.0043400300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0032967800000000, 0.0000000000000000, -0.0105952600000000 ] - [ 0.0038386100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001225600000000, -0.0011593000000000, 0.0000000000000000 ] - [ -0.0001378400000000, 0.0011508000000000, 0.0000000000000000 ] - [ -0.0032967800000000, 0.0000000000000000, 0.0105952600000000 ] - [ -0.0043400300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001225600000000, 0.0000000000000000, 0.0011593000000000 ] - [ 0.0038386100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0032967800000000, 0.0105952600000000, 0.0000000000000000 ] - [ -0.0018808100000000, -0.0069333000000000, 0.0000000000000000 ] - [ 0.0001225600000000, 0.0000000000000000, -0.0011593000000000 ] - [ -0.0200116200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002380200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008373500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008373500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011654200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011654200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003685900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1141768400000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0200125200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0026298200000000, 0.0000000000000000, -0.0000883800000000 ] - [ 0.0221309500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0026298200000000, 0.0000883800000000, 0.0000000000000000 ] - [ -0.0045307700000000, -0.0000208600000000, 0.0000000000000000 ] - [ 0.0026298200000000, 0.0000000000000000, 0.0000883800000000 ] - [ -0.0002019800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005690400000000, 0.0000000000000000, -0.0000359400000000 ] - [ -0.0002515700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005690400000000, 0.0000359400000000, 0.0000000000000000 ] - [ -0.0004461900000000, -0.0000282600000000, 0.0000000000000000 ] - [ 0.0005690400000000, 0.0000000000000000, 0.0000359400000000 ] - [ 0.0008957800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0045307700000000, 0.0000000000000000, -0.0000208600000000 ] - [ 0.0007663800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004461900000000, 0.0000282600000000, 0.0000000000000000 ] - [ 0.0005690400000000, -0.0000359400000000, 0.0000000000000000 ] - [ -0.0045307700000000, 0.0000000000000000, 0.0000208600000000 ] - [ 0.0008957800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004461900000000, 0.0000000000000000, -0.0000282600000000 ] - [ 0.0007663800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0045307700000000, 0.0000208600000000, 0.0000000000000000 ] - [ 0.0026298200000000, -0.0000883800000000, 0.0000000000000000 ] - [ -0.0004461900000000, 0.0000000000000000, 0.0000282600000000 ] - [ -0.0824759700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009600400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023775600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023775600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0044879000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0044879000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014988800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0482559900000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011789700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008824700000000, 0.0000000000000000, 0.0000120300000000 ] - [ -0.0010947600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0091756000000000, -0.0002556100000000, 0.0000000000000000 ] - [ -0.0044742400000000, -0.0000302500000000, 0.0000000000000000 ] - [ 0.0008824700000000, 0.0000000000000000, -0.0000120300000000 ] - [ -0.0011789700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0091756000000000, 0.0000000000000000, 0.0002556100000000 ] - [ -0.0010947600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008824700000000, -0.0000120300000000, 0.0000000000000000 ] - [ -0.0009027100000000, 0.0000142100000000, 0.0000000000000000 ] - [ 0.0091756000000000, 0.0000000000000000, -0.0002556100000000 ] - [ 0.0003623200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009027100000000, 0.0000000000000000, 0.0000142100000000 ] - [ 0.0003575500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009027100000000, -0.0000142100000000, 0.0000000000000000 ] - [ 0.0008824700000000, 0.0000120300000000, 0.0000000000000000 ] - [ -0.0009027100000000, 0.0000000000000000, -0.0000142100000000 ] - [ 0.1141216000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0044742400000000, 0.0000000000000000, -0.0000302500000000 ] - [ 0.1068698000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0044742400000000, 0.0000302500000000, 0.0000000000000000 ] - [ 0.0091756000000000, 0.0002556100000000, 0.0000000000000000 ] - [ -0.0044742400000000, 0.0000000000000000, 0.0000302500000000 ] - [ -0.0044884600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0044884600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015093500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0482565000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.2882322200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0026710900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0071130600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0071130600000000, 0.0000000000000000, 0.0000000000000000 ]