# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1089657-92cb-43ac-ad3f-d338542838d2/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 Rb2TlInF6 / Fm-3m (225) / materials id 989532](https://mdr.nims.go.jp/datasets/d0b0b792-13b1-4016-b687-fbc82ead4ea0) ## 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, 4.664272840000000, 4.664272840000000 ] # a - [ 4.664272840000000, 0.000000000000000, 4.664272840000000 ] # b - [ 4.664272840000000, 4.664272840000000, 0.000000000000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 - symbol: Tl # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: In # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: F # 5 coordinates: [ 0.276635170000000, 0.723364830000000, 0.723364830000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.276635170000000, 0.276635170000000, 0.723364830000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.723364830000000, 0.723364830000000, 0.276635170000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.276635170000000, 0.723364830000000, 0.276635170000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.723364830000000, 0.276635170000000, 0.723364830000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.723364830000000, 0.276635170000000, 0.276635170000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.107197845656044, 0.107197845656044, 0.107197845656044 ] # a* - [ 0.107197845656044, -0.107197845656044, 0.107197845656044 ] # b* - [ 0.107197845656044, 0.107197845656044, -0.107197845656044 ] # c*unit_cell: lattice: - [ 9.328545680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.328545680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.328545680000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Tl # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.223364830000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.776635170000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.223364830000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.276635170000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.223364830000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.776635170000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.223364830000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.276635170000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723364830000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.776635170000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.723364830000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.776635170000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.723364830000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.276635170000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.723364830000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.276635170000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.223364830000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.276635170000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.723364830000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.776635170000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.223364830000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.776635170000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.723364830000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.276635170000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 9.328545680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.328545680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.328545680000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Tl # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.223364830000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.776635170000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.223364830000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.276635170000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.223364830000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.776635170000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.223364830000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.276635170000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723364830000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.776635170000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.723364830000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.776635170000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.723364830000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.276635170000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.723364830000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.276635170000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.223364830000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.276635170000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.723364830000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.776635170000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.223364830000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.776635170000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.723364830000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.276635170000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0056479300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014201900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007429500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014201900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012654800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0040532600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012654800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007591800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006967700000000, 0.0019056500000000, -0.0019056500000000 ] - [ 0.0006967700000000, -0.0019056500000000, 0.0019056500000000 ] - [ 0.0006884300000000, -0.0019172400000000, -0.0019172400000000 ] - [ 0.0006884300000000, 0.0019172400000000, 0.0019172400000000 ] - [ 0.0012072200000000, -0.0031983800000000, -0.0031983800000000 ] - [ 0.0012072200000000, 0.0031983800000000, 0.0031983800000000 ] - [ 0.0011888700000000, 0.0032140300000000, -0.0032140300000000 ] - [ 0.0011888700000000, -0.0032140300000000, 0.0032140300000000 ] - [ 0.0020348500000000, 0.0003694200000000, 0.0003694200000000 ] - [ -0.0008469300000000, 0.0018570700000000, 0.0003039900000000 ] - [ 0.0000053700000000, 0.0002101800000000, -0.0001739600000000 ] - [ -0.0008469300000000, 0.0003039900000000, 0.0018570700000000 ] - [ -0.0008188400000000, 0.0003032700000000, -0.0018487800000000 ] - [ -0.0018005800000000, 0.0001945000000000, 0.0001945000000000 ] - [ 0.0020348500000000, -0.0003694200000000, -0.0003694200000000 ] - [ 0.0000053700000000, -0.0002101800000000, 0.0001739600000000 ] - [ -0.0008469300000000, -0.0018570700000000, -0.0003039900000000 ] - [ 0.0000053700000000, 0.0001739600000000, -0.0002101800000000 ] - [ 0.0000077500000000, 0.0001774200000000, 0.0002107100000000 ] - [ -0.0018005800000000, -0.0001945000000000, -0.0001945000000000 ] - [ -0.0018045200000000, -0.0001968100000000, 0.0001968100000000 ] - [ 0.0000077500000000, -0.0002107100000000, -0.0001774200000000 ] - [ -0.0008188400000000, -0.0018487800000000, 0.0003032700000000 ] - [ -0.0008188400000000, -0.0003032700000000, 0.0018487800000000 ] - [ -0.0008469300000000, -0.0003039900000000, -0.0018570700000000 ] - [ 0.0020382100000000, -0.0003594700000000, 0.0003594700000000 ] - [ -0.0018045200000000, 0.0001968100000000, -0.0001968100000000 ] - [ -0.0008188400000000, 0.0018487800000000, -0.0003032700000000 ] - [ 0.0000077500000000, 0.0002107100000000, 0.0001774200000000 ] - [ 0.0000077500000000, -0.0001774200000000, -0.0002107100000000 ] - [ 0.0000053700000000, -0.0001739600000000, 0.0002101800000000 ] - [ 0.0020382100000000, 0.0003594700000000, -0.0003594700000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006834300000000, 0.0019193800000000, -0.0019193800000000 ] - [ 0.0006834300000000, 0.0019193800000000, 0.0019193800000000 ] - [ 0.0006834300000000, -0.0019193800000000, 0.0019193800000000 ] - [ 0.0006834300000000, -0.0019193800000000, -0.0019193800000000 ] - [ 0.0007013000000000, -0.0019030900000000, -0.0019030900000000 ] - [ 0.0007013000000000, -0.0019030900000000, 0.0019030900000000 ] - [ 0.0007013000000000, 0.0019030900000000, 0.0019030900000000 ] - [ 0.0007013000000000, 0.0019030900000000, -0.0019030900000000 ] - [ -0.0383991500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006432700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009084300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009084300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016378500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016378500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012140400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0226923000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001355000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005360800000000, 0.0000000000000000, -0.0000095100000000 ] - [ 0.0005360800000000, 0.0000000000000000, 0.0000095100000000 ] - [ 0.0010780900000000, -0.0000284100000000, 0.0000000000000000 ] - [ -0.0028606800000000, -0.0000082200000000, 0.0000000000000000 ] - [ 0.0001013900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001355000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010780900000000, 0.0000000000000000, -0.0000284100000000 ] - [ 0.0010780900000000, 0.0000000000000000, 0.0000284100000000 ] - [ 0.0005360800000000, -0.0000095100000000, 0.0000000000000000 ] - [ -0.0005071800000000, 0.0000028500000000, 0.0000000000000000 ] - [ 0.0001013900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000803000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005071800000000, 0.0000000000000000, -0.0000028500000000 ] - [ -0.0005071800000000, 0.0000000000000000, 0.0000028500000000 ] - [ -0.0005071800000000, -0.0000028500000000, 0.0000000000000000 ] - [ 0.0005360800000000, 0.0000095100000000, 0.0000000000000000 ] - [ -0.0000808800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0084595800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0028606800000000, 0.0000000000000000, 0.0000082200000000 ] - [ -0.0028606800000000, 0.0000000000000000, -0.0000082200000000 ] - [ -0.0028606800000000, 0.0000082200000000, 0.0000000000000000 ] - [ 0.0010780900000000, 0.0000284100000000, 0.0000000000000000 ] - [ 0.0092985900000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011893100000000, -0.0032150900000000, -0.0032150900000000 ] - [ 0.0011893100000000, -0.0032150900000000, 0.0032150900000000 ] - [ 0.0011893100000000, 0.0032150900000000, 0.0032150900000000 ] - [ 0.0011893100000000, 0.0032150900000000, -0.0032150900000000 ] - [ 0.0012061400000000, 0.0031971800000000, -0.0031971800000000 ] - [ 0.0012061400000000, 0.0031971800000000, 0.0031971800000000 ] - [ 0.0012061400000000, -0.0031971800000000, 0.0031971800000000 ] - [ 0.0012061400000000, -0.0031971800000000, -0.0031971800000000 ] - [ -0.0016394200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016394200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012130300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0226878000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.2145656300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0022636500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0029612200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0029612200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0802683600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0085752700000000, 0.0000000000000000, 0.0001966900000000 ] - [ 0.0085752700000000, 0.0000000000000000, -0.0001966900000000 ] - [ 0.0085752700000000, 0.0001966900000000, 0.0000000000000000 ] - [ -0.0018974400000000, 0.0000073600000000, 0.0000000000000000 ] - [ 0.0746319200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001665100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009312900000000, 0.0000000000000000, 0.0000013700000000 ] - [ 0.0009312900000000, 0.0000000000000000, -0.0000013700000000 ] - [ 0.0009312900000000, 0.0000013700000000, 0.0000000000000000 ] - [ -0.0009935700000000, -0.0000017300000000, 0.0000000000000000 ] - [ 0.0001497900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002543200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018974400000000, 0.0000000000000000, -0.0000073600000000 ] - [ -0.0018974400000000, 0.0000000000000000, 0.0000073600000000 ] - [ -0.0009935700000000, 0.0000017300000000, 0.0000000000000000 ] - [ 0.0009312900000000, -0.0000013700000000, 0.0000000000000000 ] - [ -0.0002335400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002543200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009935700000000, 0.0000000000000000, 0.0000017300000000 ] - [ -0.0009935700000000, 0.0000000000000000, -0.0000017300000000 ] - [ -0.0018974400000000, -0.0000073600000000, 0.0000000000000000 ] - [ 0.0085752700000000, -0.0001966900000000, 0.0000000000000000 ] - [ -0.0002335400000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003663300000000, -0.0008435300000000, -0.0018550000000000 ] - [ 0.0003663300000000, -0.0008435300000000, 0.0018550000000000 ] - [ -0.0003625000000000, -0.0008226900000000, -0.0018517100000000 ] - [ -0.0003625000000000, -0.0008226900000000, 0.0018517100000000 ] - [ -0.0001972100000000, 0.0000025400000000, 0.0002102000000000 ] - [ -0.0001972100000000, 0.0000025400000000, -0.0002102000000000 ] - [ 0.0001940000000000, 0.0000089700000000, 0.0002094200000000 ] - [ 0.0001940000000000, 0.0000089700000000, -0.0002094200000000 ] - [ 0.0000048300000000, -0.0028569300000000, 0.0000000000000000 ] - [ 0.0000023200000000, 0.0005366300000000, 0.0000000000000000 ] - [ -0.0000027900000000, -0.0005068100000000, 0.0000000000000000 ] - [ -0.0000485900000000, 0.0010768400000000, 0.0000000000000000 ] - [ 0.0002025000000000, 0.0085769100000000, 0.0000000000000000 ] - [ 0.0000038900000000, -0.0009927700000000, 0.0000000000000000 ] - [ -0.0000006900000000, 0.0009302400000000, 0.0000000000000000 ] - [ -0.0000038000000000, -0.0018978400000000, 0.0000000000000000 ] - [ -0.0001116100000000, -0.0079523100000000, 0.0000000000000000 ] - [ 0.0000139600000000, -0.0023086700000000, 0.0000178800000000 ] - [ 0.0000139600000000, -0.0023086700000000, -0.0000178800000000 ] - [ 0.0057500500000000, 0.0044941200000000, 0.0000000000000000 ] - [ -0.0010922100000000, -0.0001397800000000, 0.0000000000000000 ] - [ -0.0000162800000000, -0.0004462400000000, 0.0000000000000000 ] - [ 0.0000098200000000, 0.0007585100000000, 0.0000000000000000 ] - [ -0.0000016900000000, 0.0004540600000000, -0.0000086900000000 ] - [ -0.0000016900000000, 0.0004540600000000, 0.0000086900000000 ] - [ -0.0002547100000000, 0.0000459600000000, 0.0000000000000000 ] - [ 0.0002537400000000, -0.0000492900000000, 0.0000000000000000 ] - [ -0.0000109500000000, 0.0001458300000000, 0.0000000000000000 ] - [ 0.0000122300000000, -0.0001446800000000, 0.0000000000000000 ] - [ 0.0000004300000000, -0.0003802100000000, -0.0000095200000000 ] - [ 0.0000004300000000, -0.0003802100000000, 0.0000095200000000 ] - [ -0.0002521300000000, -0.0000613400000000, 0.0000000000000000 ] - [ 0.0002512000000000, 0.0000735000000000, 0.0000000000000000 ] - [ -0.0000063200000000, -0.0006250900000000, 0.0000000000000000 ] - [ 0.0000129100000000, 0.0003092900000000, 0.0000000000000000 ] - [ 0.0000006600000000, 0.0004545400000000, -0.0000079700000000 ] - [ 0.0000006600000000, 0.0004545400000000, 0.0000079700000000 ] - [ 0.0011050700000000, -0.0001593000000000, 0.0000000000000000 ] - [ -0.0058276800000000, 0.0045101800000000, 0.0000000000000000 ] - [ -0.0000087600000000, 0.0012443600000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020402000000000, 0.0002913800000000, 0.0002913800000000 ] - [ 0.0020402000000000, 0.0002913800000000, -0.0002913800000000 ] - [ 0.0020402000000000, -0.0002913800000000, -0.0002913800000000 ] - [ 0.0020402000000000, -0.0002913800000000, 0.0002913800000000 ] - [ -0.0018048100000000, 0.0001793400000000, -0.0001793400000000 ] - [ -0.0018048100000000, 0.0001793400000000, 0.0001793400000000 ] - [ -0.0018048100000000, -0.0001793400000000, 0.0001793400000000 ] - [ -0.0018048100000000, -0.0001793400000000, -0.0001793400000000 ] - [ 0.0001107200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001107200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000725100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0092138800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0745637400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001458700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002386100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002386100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1144197200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0045059900000000, 0.0000000000000000, 0.0090067200000000 ] - [ 0.0045059900000000, 0.0000000000000000, -0.0090067200000000 ] - [ 0.0045059900000000, 0.0090067200000000, 0.0000000000000000 ] - [ -0.0001597500000000, -0.0033400000000000, 0.0000000000000000 ] - [ 0.0126698700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007595500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000530900000000, 0.0000000000000000, -0.0006316400000000 ] - [ -0.0000530900000000, 0.0000000000000000, 0.0006316400000000 ] - [ -0.0000530900000000, -0.0006316400000000, 0.0000000000000000 ] - [ 0.0000556200000000, 0.0006324500000000, 0.0000000000000000 ] - [ 0.0007411200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019369500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001597500000000, 0.0000000000000000, 0.0033400000000000 ] - [ -0.0001597500000000, 0.0000000000000000, -0.0033400000000000 ] - [ 0.0000556200000000, -0.0006324500000000, 0.0000000000000000 ] - [ -0.0000530900000000, 0.0006316400000000, 0.0000000000000000 ] - [ -0.0020187000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019369500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000556200000000, 0.0000000000000000, -0.0006324500000000 ] - [ 0.0000556200000000, 0.0000000000000000, 0.0006324500000000 ] - [ -0.0001597500000000, 0.0033400000000000, 0.0000000000000000 ] - [ 0.0045059900000000, -0.0090067200000000, 0.0000000000000000 ] - [ -0.0020187000000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020345100000000, -0.0003172700000000, -0.0003172700000000 ] - [ -0.0020345100000000, -0.0003172700000000, 0.0003172700000000 ] - [ -0.0020345100000000, 0.0003172700000000, 0.0003172700000000 ] - [ -0.0020345100000000, 0.0003172700000000, -0.0003172700000000 ] - [ 0.0018023600000000, -0.0001704600000000, 0.0001704600000000 ] - [ 0.0018023600000000, -0.0001704600000000, -0.0001704600000000 ] - [ 0.0018023600000000, 0.0001704600000000, -0.0001704600000000 ] - [ 0.0018023600000000, 0.0001704600000000, 0.0001704600000000 ] - [ -0.0001226000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001226000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000797600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0085281300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0803119500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001601500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002635500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002635500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1193785100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0044948000000000, 0.0000000000000000, -0.0091758800000000 ] - [ -0.0044948000000000, 0.0000000000000000, 0.0091758800000000 ] - [ -0.0044948000000000, -0.0091758800000000, 0.0000000000000000 ] - [ 0.0001398300000000, 0.0033433000000000, 0.0000000000000000 ] - [ -0.0125290200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007714200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000588900000000, 0.0000000000000000, 0.0006166900000000 ] - [ 0.0000588900000000, 0.0000000000000000, -0.0006166900000000 ] - [ 0.0000588900000000, 0.0006166900000000, 0.0000000000000000 ] - [ -0.0000623200000000, -0.0006145100000000, 0.0000000000000000 ] - [ -0.0007584700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019253300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001398300000000, 0.0000000000000000, -0.0033433000000000 ] - [ 0.0001398300000000, 0.0000000000000000, 0.0033433000000000 ] - [ -0.0000623200000000, 0.0006145100000000, 0.0000000000000000 ] - [ 0.0000588900000000, -0.0006166900000000, 0.0000000000000000 ] - [ 0.0019945000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019253300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000623200000000, 0.0000000000000000, 0.0006145100000000 ] - [ -0.0000623200000000, 0.0000000000000000, -0.0006145100000000 ] - [ 0.0001398300000000, -0.0033433000000000, 0.0000000000000000 ] - [ -0.0044948000000000, 0.0091758800000000, 0.0000000000000000 ] - [ 0.0019945000000000, 0.0000000000000000, 0.0000000000000000 ]