# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0aea0645-e184-4754-ae43-ec02ff529f27/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 K2NaYF6 / Fm-3m (225) / materials id 13799](https://mdr.nims.go.jp/datasets/f5e61b15-03b3-4b84-9a5f-649f77aea0da) ## 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, 4.376979525000000, 4.376979525000000 ] # a - [ 4.376979525000000, 0.000000000000000, 4.376979525000000 ] # b - [ 4.376979525000000, 4.376979525000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.244958420000000, 0.244958420000000, 0.755041580000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.244958420000000, 0.755041580000000, 0.755041580000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.755041580000000, 0.244958420000000, 0.244958420000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.244958420000000, 0.755041580000000, 0.244958420000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.755041580000000, 0.755041580000000, 0.244958420000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.755041580000000, 0.244958420000000, 0.755041580000000 ] mass: 18.998403 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: K # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: Y # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ -0.114234027631189, 0.114234027631189, 0.114234027631189 ] # a* - [ 0.114234027631189, -0.114234027631189, 0.114234027631189 ] # b* - [ 0.114234027631189, 0.114234027631189, -0.114234027631189 ] # c*unit_cell: lattice: - [ 8.753959050000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.753959050000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.753959050000001 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744958420000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.755041580000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.244958420000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.744958420000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255041580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.255041580000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.244958420000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.755041580000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.244958420000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.244958420000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.755041580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.755041580000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244958420000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.255041580000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.744958420000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.744958420000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755041580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.255041580000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744958420000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.255041580000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.744958420000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.244958420000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255041580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.755041580000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: Y # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 37supercell: lattice: - [ 8.753959050000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.753959050000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.753959050000001 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744958420000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.755041580000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.244958420000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.744958420000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255041580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.255041580000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.244958420000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.755041580000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.244958420000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.244958420000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.755041580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.755041580000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244958420000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.255041580000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.744958420000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.744958420000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755041580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.255041580000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744958420000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.255041580000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.744958420000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.244958420000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255041580000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.755041580000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: K # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 30 - symbol: Y # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 37displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0098456000000000, 0.0000000000000000, -0.0001421700000000 ] - [ 0.0032696600000000, 0.0000000000000000, 0.0030036300000000 ] - [ 0.0032601100000000, 0.0000000000000000, -0.0029665800000000 ] - [ -0.0014240400000000, 0.0000084000000000, -0.0000036800000000 ] - [ 0.0001692200000000, 0.0000000000000000, 0.0000478400000000 ] - [ -0.0014240400000000, -0.0000084000000000, -0.0000036800000000 ] - [ -0.0002826800000000, 0.0000000000000000, 0.0000013400000000 ] - [ 0.0003260000000000, 0.0000000000000000, -0.0003335400000000 ] - [ 0.0003322200000000, 0.0000000000000000, 0.0003304200000000 ] - [ -0.0020990700000000, -0.0000193000000000, 0.0000087000000000 ] - [ -0.0009542100000000, 0.0000000000000000, -0.0000014300000000 ] - [ -0.0020990700000000, 0.0000193000000000, 0.0000087000000000 ] - [ 0.0010075300000000, 0.0000000000000000, 0.0000023200000000 ] - [ 0.0011382200000000, 0.0000000000000000, 0.0055436000000000 ] - [ 0.0011349100000000, 0.0000000000000000, -0.0056132300000000 ] - [ 0.0009404900000000, 0.0000006100000000, -0.0000017500000000 ] - [ 0.0024483800000000, 0.0000000000000000, 0.0000015900000000 ] - [ 0.0009404900000000, -0.0000006100000000, -0.0000017500000000 ] - [ 0.0010441500000000, 0.0000000000000000, -0.0000026800000000 ] - [ -0.0003266900000000, 0.0000000000000000, -0.0003305500000000 ] - [ -0.0003331500000000, 0.0000000000000000, 0.0003334200000000 ] - [ 0.0009405200000000, 0.0000011500000000, 0.0000016700000000 ] - [ 0.0002907200000000, 0.0000000000000000, -0.0000011000000000 ] - [ 0.0009405200000000, -0.0000011500000000, 0.0000016700000000 ] - [ 0.0029263800000000, 0.0000000000000000, -0.0000421200000000 ] - [ 0.0005079600000000, 0.0000000000000000, 0.0000008000000000 ] - [ -0.0019647800000000, 0.0000000000000000, 0.0000027600000000 ] - [ -0.0004925700000000, 0.0000000000000000, -0.0000015500000000 ] - [ -0.0000037000000000, 0.0003968100000000, -0.0000670300000000 ] - [ -0.0010411100000000, 0.0025150700000000, -0.0001860700000000 ] - [ -0.0010772600000000, -0.0025281400000000, 0.0001883700000000 ] - [ 0.0000059700000000, -0.0003961000000000, 0.0000650100000000 ] - [ -0.0010411100000000, -0.0025150700000000, -0.0001860700000000 ] - [ -0.0000037000000000, -0.0003968100000000, -0.0000670300000000 ] - [ 0.0000059700000000, 0.0003961000000000, 0.0000650100000000 ] - [ -0.0010772600000000, 0.0025281400000000, 0.0001883700000000 ] - [ -0.0059978400000000, 0.0000000000000000, -0.0000102700000000 ] - [ -0.0017467000000000, 0.0000000000000000, 0.0000051100000000 ] - [ 0.0098760800000000, 0.0000000000000000, 0.0001650000000000 ] - [ 0.0017290700000000, 0.0000000000000000, -0.0000030100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1250514500000000 ] - [ 0.0039651300000000, 0.0000000000000000, 0.0032617800000000 ] - [ -0.0039651300000000, 0.0000000000000000, 0.0032617800000000 ] - [ 0.0000000000000000, -0.0039651300000000, 0.0032617800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0184664900000000 ] - [ 0.0000000000000000, 0.0039651300000000, 0.0032617800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020211100000000 ] - [ -0.0005620500000000, 0.0000000000000000, -0.0003247400000000 ] - [ 0.0005620500000000, 0.0000000000000000, -0.0003247400000000 ] - [ 0.0000000000000000, -0.0076764100000000, 0.0011575000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015205300000000 ] - [ 0.0000000000000000, 0.0076764100000000, 0.0011575000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020211100000000 ] - [ 0.0076764100000000, 0.0000000000000000, 0.0011575000000000 ] - [ -0.0076764100000000, 0.0000000000000000, 0.0011575000000000 ] - [ 0.0000000000000000, 0.0005620500000000, -0.0003247400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015205300000000 ] - [ 0.0000000000000000, -0.0005620500000000, -0.0003247400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008008200000000 ] - [ -0.0005631700000000, 0.0000000000000000, 0.0003262600000000 ] - [ 0.0005631700000000, 0.0000000000000000, 0.0003262600000000 ] - [ 0.0000000000000000, 0.0005631700000000, 0.0003262600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004932200000000 ] - [ 0.0000000000000000, -0.0005631700000000, 0.0003262600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0124979300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003492500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003492500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002319000000000 ] - [ -0.0006128900000000, 0.0006128900000000, -0.0018876300000000 ] - [ -0.0009870800000000, 0.0009870800000000, 0.0027421700000000 ] - [ 0.0009870800000000, 0.0009870800000000, 0.0027421700000000 ] - [ 0.0006128900000000, 0.0006128900000000, -0.0018876300000000 ] - [ -0.0009870800000000, -0.0009870800000000, 0.0027421700000000 ] - [ -0.0006128900000000, -0.0006128900000000, -0.0018876300000000 ] - [ 0.0006128900000000, -0.0006128900000000, -0.0018876300000000 ] - [ 0.0009870800000000, -0.0009870800000000, 0.0027421700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013645400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008342100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0737204200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013645400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1286478400000000 ] - [ -0.0039399700000000, 0.0000000000000000, -0.0032738200000000 ] - [ 0.0039399700000000, 0.0000000000000000, -0.0032738200000000 ] - [ 0.0000000000000000, 0.0039399700000000, -0.0032738200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0187471500000000 ] - [ 0.0000000000000000, -0.0039399700000000, -0.0032738200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020279500000000 ] - [ 0.0005631900000000, 0.0000000000000000, 0.0003336100000000 ] - [ -0.0005631900000000, 0.0000000000000000, 0.0003336100000000 ] - [ 0.0000000000000000, 0.0077765400000000, -0.0011161300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015111000000000 ] - [ 0.0000000000000000, -0.0077765400000000, -0.0011161300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020279500000000 ] - [ -0.0077765400000000, 0.0000000000000000, -0.0011161300000000 ] - [ 0.0077765400000000, 0.0000000000000000, -0.0011161300000000 ] - [ 0.0000000000000000, -0.0005631900000000, 0.0003336100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015111000000000 ] - [ 0.0000000000000000, 0.0005631900000000, 0.0003336100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008050900000000 ] - [ 0.0005590900000000, 0.0000000000000000, -0.0003362400000000 ] - [ -0.0005590900000000, 0.0000000000000000, -0.0003362400000000 ] - [ 0.0000000000000000, -0.0005590900000000, -0.0003362400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004906900000000 ] - [ 0.0000000000000000, 0.0005590900000000, -0.0003362400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0112254500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003599200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003599200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002380600000000 ] - [ 0.0006262800000000, -0.0006262800000000, 0.0018927100000000 ] - [ 0.0010159600000000, -0.0010159600000000, -0.0027403500000000 ] - [ -0.0010159600000000, -0.0010159600000000, -0.0027403500000000 ] - [ -0.0006262800000000, -0.0006262800000000, 0.0018927100000000 ] - [ 0.0010159600000000, 0.0010159600000000, -0.0027403500000000 ] - [ 0.0006262800000000, 0.0006262800000000, 0.0018927100000000 ] - [ -0.0006262800000000, 0.0006262800000000, 0.0018927100000000 ] - [ -0.0010159600000000, 0.0010159600000000, -0.0027403500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013981400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008566400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0784529200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013981400000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0029271200000000, 0.0000000000000000, 0.0000391000000000 ] - [ 0.0124779500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0112495900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0029271200000000, 0.0000391000000000, 0.0000000000000000 ] - [ 0.0029271200000000, 0.0000000000000000, -0.0000391000000000 ] - [ 0.0029271200000000, -0.0000391000000000, 0.0000000000000000 ] - [ 0.0005091000000000, 0.0000000000000000, 0.0000025300000000 ] - [ -0.0002328500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002352600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005091000000000, 0.0000025300000000, 0.0000000000000000 ] - [ 0.0005091000000000, 0.0000000000000000, -0.0000025300000000 ] - [ 0.0005091000000000, -0.0000025300000000, 0.0000000000000000 ] - [ -0.0019627900000000, 0.0000000000000000, -0.0000035900000000 ] - [ 0.0003480800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003598600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004906700000000, 0.0000014600000000, 0.0000000000000000 ] - [ -0.0019627900000000, 0.0000000000000000, 0.0000035900000000 ] - [ -0.0004906700000000, -0.0000014600000000, 0.0000000000000000 ] - [ -0.0004906700000000, 0.0000000000000000, 0.0000014600000000 ] - [ 0.0003480800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003598600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019627900000000, -0.0000035900000000, 0.0000000000000000 ] - [ -0.0004906700000000, 0.0000000000000000, -0.0000014600000000 ] - [ -0.0019627900000000, 0.0000035900000000, 0.0000000000000000 ] - [ -0.0490108800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003505200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005228300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005228300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006337900000000, -0.0015191000000000, -0.0015191000000000 ] - [ 0.0006260900000000, -0.0015283500000000, -0.0015283500000000 ] - [ 0.0006337900000000, 0.0015191000000000, 0.0015191000000000 ] - [ 0.0006260900000000, 0.0015283500000000, 0.0015283500000000 ] - [ 0.0006260900000000, 0.0015283500000000, -0.0015283500000000 ] - [ 0.0006337900000000, 0.0015191000000000, -0.0015191000000000 ] - [ 0.0006260900000000, -0.0015283500000000, 0.0015283500000000 ] - [ 0.0006337900000000, -0.0015191000000000, 0.0015191000000000 ] - [ 0.0176484700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012422300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021104100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021104100000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000044400000000, 0.0003971500000000, -0.0006207700000000 ] - [ -0.0018925200000000, -0.0000641700000000, -0.0000641700000000 ] - [ 0.0027333700000000, -0.0001930700000000, -0.0001930700000000 ] - [ 0.0000044400000000, -0.0006207700000000, 0.0003971500000000 ] - [ -0.0010377400000000, 0.0025152100000000, -0.0010034000000000 ] - [ -0.0010377400000000, -0.0010034000000000, 0.0025152100000000 ] - [ -0.0010377400000000, -0.0025152100000000, 0.0010034000000000 ] - [ -0.0018925200000000, 0.0000641700000000, 0.0000641700000000 ] - [ 0.0027333700000000, 0.0001930700000000, 0.0001930700000000 ] - [ -0.0010377400000000, 0.0010034000000000, -0.0025152100000000 ] - [ 0.0000044400000000, -0.0003971500000000, 0.0006207700000000 ] - [ 0.0000044400000000, 0.0006207700000000, -0.0003971500000000 ] - [ -0.0010793400000000, -0.0025277300000000, -0.0009985900000000 ] - [ 0.0027429700000000, 0.0001814400000000, -0.0001814400000000 ] - [ -0.0018861800000000, 0.0000679500000000, -0.0000679500000000 ] - [ -0.0000002000000000, 0.0006196900000000, 0.0003959500000000 ] - [ -0.0000002000000000, -0.0003959500000000, -0.0006196900000000 ] - [ -0.0010793400000000, 0.0009985900000000, 0.0025277300000000 ] - [ -0.0000002000000000, 0.0003959500000000, 0.0006196900000000 ] - [ 0.0027429700000000, -0.0001814400000000, 0.0001814400000000 ] - [ -0.0018861800000000, -0.0000679500000000, 0.0000679500000000 ] - [ -0.0010793400000000, -0.0009985900000000, -0.0025277300000000 ] - [ -0.0010793400000000, 0.0025277300000000, 0.0009985900000000 ] - [ -0.0000002000000000, -0.0006196900000000, -0.0003959500000000 ] - [ 0.0006253300000000, -0.0015274400000000, -0.0015274400000000 ] - [ 0.0006253300000000, 0.0015274400000000, 0.0015274400000000 ] - [ 0.0006332500000000, 0.0015197400000000, -0.0015197400000000 ] - [ 0.0006332500000000, -0.0015197400000000, 0.0015197400000000 ] - [ -0.0088218400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007751100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007729100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0051172400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016743800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018578000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016743800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018578000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016671300000000, 0.0051318700000000, 0.0051318700000000 ] - [ 0.0016671300000000, -0.0051318700000000, -0.0051318700000000 ] - [ 0.0016369600000000, -0.0051581200000000, 0.0051581200000000 ] - [ 0.0016369600000000, 0.0051581200000000, -0.0051581200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0059953300000000, 0.0000000000000000, 0.0000236700000000 ] - [ 0.0736078000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0785605100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0059953300000000, 0.0000236700000000, 0.0000000000000000 ] - [ -0.0059953300000000, 0.0000000000000000, -0.0000236700000000 ] - [ -0.0059953300000000, -0.0000236700000000, 0.0000000000000000 ] - [ -0.0017437100000000, 0.0000000000000000, -0.0000015000000000 ] - [ 0.0008338400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008526000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017437100000000, -0.0000015000000000, 0.0000000000000000 ] - [ -0.0017437100000000, 0.0000000000000000, 0.0000015000000000 ] - [ -0.0017437100000000, 0.0000015000000000, 0.0000000000000000 ] - [ 0.0098757100000000, 0.0000000000000000, -0.0002300900000000 ] - [ -0.0013676800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013944000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017280600000000, -0.0000044400000000, 0.0000000000000000 ] - [ 0.0098757100000000, 0.0000000000000000, 0.0002300900000000 ] - [ 0.0017280600000000, 0.0000044400000000, 0.0000000000000000 ] - [ 0.0017280600000000, 0.0000000000000000, -0.0000044400000000 ] - [ -0.0013676800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013944000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0098757100000000, -0.0002300900000000, 0.0000000000000000 ] - [ 0.0017280600000000, 0.0000000000000000, 0.0000044400000000 ] - [ 0.0098757100000000, 0.0002300900000000, 0.0000000000000000 ] - [ 0.0176479700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012412800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021120400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021120400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016325300000000, 0.0051586000000000, 0.0051586000000000 ] - [ 0.0016716500000000, 0.0051312100000000, 0.0051312100000000 ] - [ 0.0016325300000000, -0.0051586000000000, -0.0051586000000000 ] - [ 0.0016716500000000, -0.0051312100000000, -0.0051312100000000 ] - [ 0.0016716500000000, -0.0051312100000000, 0.0051312100000000 ] - [ 0.0016325300000000, -0.0051586000000000, 0.0051586000000000 ] - [ 0.0016716500000000, 0.0051312100000000, -0.0051312100000000 ] - [ 0.0016325300000000, 0.0051586000000000, -0.0051586000000000 ] - [ -0.2005433600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0042990100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0065855100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0065855100000000, 0.0000000000000000, 0.0000000000000000 ]