# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/299c080b-3bfb-4341-b14b-5dd9ed2ffc2b/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 K2HfF6 / Fm-3m (225) / materials id 8414](https://mdr.nims.go.jp/datasets/64337ca8-7dfa-45b8-9e91-3c8b3bfe112b) ## 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, 4.284937805000000, 4.284937805000000 ] # a - [ 4.284937805000000, 0.000000000000000, 4.284937805000000 ] # b - [ 4.284937805000000, 4.284937805000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.768404200000000, 0.231595800000000, 0.231595800000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.768404200000000, 0.768404200000000, 0.231595800000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.231595800000000, 0.231595800000000, 0.768404200000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.231595800000000, 0.768404200000000, 0.768404200000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.231595800000000, 0.768404200000000, 0.231595800000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.768404200000000, 0.231595800000000, 0.768404200000000 ] mass: 18.998403 - symbol: K # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: Hf # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reciprocal_lattice: # without 2pi - [ -0.116687808027589, 0.116687808027589, 0.116687808027589 ] # a* - [ 0.116687808027589, -0.116687808027589, 0.116687808027589 ] # b* - [ 0.116687808027589, 0.116687808027589, -0.116687808027589 ] # c*unit_cell: lattice: - [ 8.569875610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.569875610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.569875610000000 ] # c points: - symbol: F # 1 coordinates: [ 0.731595800000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.268404200000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.731595800000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.268404200000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.231595800000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.268404200000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.731595800000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768404200000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231595800000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.268404200000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.731595800000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.768404200000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.231595800000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.768404200000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.231595800000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.768404200000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.231595800000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.268404200000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.231595800000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.268404200000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.731595800000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.768404200000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.731595800000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.768404200000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: K # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: Hf # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33supercell: lattice: - [ 8.569875610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.569875610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.569875610000000 ] # c points: - symbol: F # 1 coordinates: [ 0.731595800000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.268404200000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.731595800000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.268404200000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.231595800000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.268404200000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.731595800000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768404200000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231595800000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.268404200000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.731595800000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.768404200000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.231595800000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.768404200000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.231595800000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.768404200000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.231595800000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.268404200000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.231595800000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.268404200000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.731595800000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.768404200000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.731595800000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.768404200000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: K # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 26 - symbol: Hf # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 33displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003377000000000, -0.0157660100000000, 0.0000000000000000 ] - [ 0.0000002700000000, -0.0008839600000000, 0.0000496500000000 ] - [ 0.0000002700000000, -0.0008839600000000, -0.0000496500000000 ] - [ 0.0001573600000000, 0.0018365600000000, 0.0000000000000000 ] - [ -0.0015355100000000, 0.0025465500000000, 0.0000000000000000 ] - [ 0.0098469600000000, 0.0018366600000000, 0.0000000000000000 ] - [ -0.0000578100000000, 0.0008966300000000, 0.0000000000000000 ] - [ 0.0000015900000000, 0.0008010700000000, 0.0000505700000000 ] - [ 0.0000015900000000, 0.0008010700000000, -0.0000505700000000 ] - [ 0.0000506200000000, 0.0002817800000000, 0.0000000000000000 ] - [ 0.0002664700000000, -0.0005983000000000, 0.0000000000000000 ] - [ -0.0002682700000000, 0.0006188700000000, 0.0000000000000000 ] - [ -0.0000500400000000, -0.0002660100000000, 0.0000000000000000 ] - [ 0.0000164200000000, -0.0032119200000000, 0.0000847400000000 ] - [ 0.0000164200000000, -0.0032119200000000, -0.0000847400000000 ] - [ 0.0000526100000000, -0.0007918300000000, 0.0000000000000000 ] - [ 0.0002624100000000, 0.0005168100000000, 0.0000000000000000 ] - [ -0.0002641800000000, -0.0004852600000000, 0.0000000000000000 ] - [ -0.0000509300000000, 0.0009071600000000, 0.0000000000000000 ] - [ -0.0000029100000000, 0.0008006400000000, 0.0000543300000000 ] - [ -0.0000029100000000, 0.0008006400000000, -0.0000543300000000 ] - [ 0.0000567100000000, 0.0019137400000000, 0.0000000000000000 ] - [ -0.0099977700000000, 0.0017478000000000, 0.0000000000000000 ] - [ 0.0015604900000000, 0.0026637300000000, 0.0000000000000000 ] - [ -0.0002181600000000, -0.0000132300000000, -0.0004438300000000 ] - [ -0.0002181600000000, -0.0000132300000000, 0.0004438300000000 ] - [ 0.0002122400000000, -0.0000000600000000, -0.0004404700000000 ] - [ 0.0002122400000000, -0.0000000600000000, 0.0004404700000000 ] - [ 0.0004528500000000, -0.0006399600000000, 0.0019322800000000 ] - [ 0.0004528500000000, -0.0006399600000000, -0.0019322800000000 ] - [ -0.0004474700000000, -0.0006002100000000, 0.0019102900000000 ] - [ -0.0004474700000000, -0.0006002100000000, -0.0019102900000000 ] - [ -0.0000161400000000, -0.0060342400000000, 0.0000000000000000 ] - [ -0.0000069200000000, 0.0020734400000000, 0.0000000000000000 ] - [ 0.0000053900000000, -0.0021816600000000, 0.0000000000000000 ] - [ 0.0002965800000000, 0.0157788400000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1774980700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025955600000000, 0.0000000000000000, 0.0024245400000000 ] - [ 0.0025955600000000, 0.0000000000000000, -0.0024245400000000 ] - [ 0.0263518100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025955600000000, -0.0024245400000000, 0.0000000000000000 ] - [ 0.0018083700000000, 0.0101874500000000, 0.0000000000000000 ] - [ -0.0011655100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005572000000000, 0.0000000000000000, -0.0003810700000000 ] - [ 0.0005572000000000, 0.0000000000000000, 0.0003810700000000 ] - [ 0.0001165700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005572000000000, 0.0003810700000000, 0.0000000000000000 ] - [ -0.0005434800000000, -0.0003784600000000, 0.0000000000000000 ] - [ 0.0021125300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018083700000000, 0.0000000000000000, 0.0101874500000000 ] - [ 0.0018083700000000, 0.0000000000000000, -0.0101874500000000 ] - [ -0.0005076900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005434800000000, 0.0003784600000000, 0.0000000000000000 ] - [ 0.0005572000000000, -0.0003810700000000, 0.0000000000000000 ] - [ 0.0021125300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005434800000000, 0.0000000000000000, -0.0003784600000000 ] - [ -0.0005434800000000, 0.0000000000000000, 0.0003784600000000 ] - [ -0.0005076900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018083700000000, -0.0101874500000000, 0.0000000000000000 ] - [ 0.0025955600000000, 0.0024245400000000, 0.0000000000000000 ] - [ -0.0018427700000000, -0.0010550200000000, -0.0010550200000000 ] - [ -0.0018427700000000, -0.0010550200000000, 0.0010550200000000 ] - [ -0.0018427700000000, 0.0010550200000000, 0.0010550200000000 ] - [ -0.0018427700000000, 0.0010550200000000, -0.0010550200000000 ] - [ 0.0024326500000000, 0.0017252600000000, -0.0017252600000000 ] - [ 0.0024326500000000, 0.0017252600000000, 0.0017252600000000 ] - [ 0.0024326500000000, -0.0017252600000000, 0.0017252600000000 ] - [ 0.0024326500000000, -0.0017252600000000, -0.0017252600000000 ] - [ -0.0031096200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0031096200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019804600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1331942000000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1867049200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0026104300000000, 0.0000000000000000, -0.0023026300000000 ] - [ -0.0026104300000000, 0.0000000000000000, 0.0023026300000000 ] - [ -0.0267862400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0026104300000000, 0.0023026300000000, 0.0000000000000000 ] - [ -0.0017675600000000, -0.0102245800000000, 0.0000000000000000 ] - [ 0.0010642000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005729700000000, 0.0000000000000000, 0.0004775800000000 ] - [ -0.0005729700000000, 0.0000000000000000, -0.0004775800000000 ] - [ -0.0000133300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005729700000000, -0.0004775800000000, 0.0000000000000000 ] - [ 0.0005446600000000, 0.0004815900000000, 0.0000000000000000 ] - [ -0.0022316100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017675600000000, 0.0000000000000000, -0.0102245800000000 ] - [ -0.0017675600000000, 0.0000000000000000, 0.0102245800000000 ] - [ 0.0005894600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005446600000000, -0.0004815900000000, 0.0000000000000000 ] - [ -0.0005729700000000, 0.0004775800000000, 0.0000000000000000 ] - [ -0.0022316100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005446600000000, 0.0000000000000000, 0.0004815900000000 ] - [ 0.0005446600000000, 0.0000000000000000, -0.0004815900000000 ] - [ 0.0005894600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017675600000000, 0.0102245800000000, 0.0000000000000000 ] - [ -0.0026104300000000, -0.0023026300000000, 0.0000000000000000 ] - [ 0.0018375100000000, 0.0010702800000000, 0.0010702800000000 ] - [ 0.0018375100000000, 0.0010702800000000, -0.0010702800000000 ] - [ 0.0018375100000000, -0.0010702800000000, -0.0010702800000000 ] - [ 0.0018375100000000, -0.0010702800000000, 0.0010702800000000 ] - [ -0.0024269900000000, -0.0017563600000000, 0.0017563600000000 ] - [ -0.0024269900000000, -0.0017563600000000, -0.0017563600000000 ] - [ -0.0024269900000000, 0.0017563600000000, -0.0017563600000000 ] - [ -0.0024269900000000, 0.0017563600000000, 0.0017563600000000 ] - [ 0.0031473300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0031473300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020170100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1419797800000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018864600000000, -0.0002169000000000, -0.0002169000000000 ] - [ -0.0000104500000000, 0.0004414000000000, -0.0010096500000000 ] - [ -0.0006456200000000, 0.0019325500000000, -0.0017920500000000 ] - [ 0.0024912900000000, -0.0004459100000000, -0.0004459100000000 ] - [ -0.0006456200000000, -0.0017920500000000, 0.0019325500000000 ] - [ -0.0005981200000000, -0.0016896600000000, -0.0019087200000000 ] - [ -0.0018864600000000, 0.0002169000000000, 0.0002169000000000 ] - [ -0.0006456200000000, -0.0019325500000000, 0.0017920500000000 ] - [ -0.0000104500000000, -0.0004414000000000, 0.0010096500000000 ] - [ 0.0024912900000000, 0.0004459100000000, 0.0004459100000000 ] - [ -0.0000104500000000, 0.0010096500000000, -0.0004414000000000 ] - [ -0.0000056300000000, 0.0011152600000000, 0.0004426300000000 ] - [ 0.0023666600000000, 0.0004540900000000, -0.0004540900000000 ] - [ -0.0005981200000000, -0.0019087200000000, -0.0016896600000000 ] - [ -0.0000056300000000, -0.0004426300000000, -0.0011152600000000 ] - [ -0.0017884200000000, 0.0002132800000000, -0.0002132800000000 ] - [ -0.0005981200000000, 0.0016896600000000, 0.0019087200000000 ] - [ -0.0006456200000000, 0.0017920500000000, -0.0019325500000000 ] - [ 0.0023666600000000, -0.0004540900000000, 0.0004540900000000 ] - [ -0.0000056300000000, 0.0004426300000000, 0.0011152600000000 ] - [ -0.0005981200000000, 0.0019087200000000, 0.0016896600000000 ] - [ -0.0017884200000000, -0.0002132800000000, 0.0002132800000000 ] - [ -0.0000056300000000, -0.0011152600000000, -0.0004426300000000 ] - [ -0.0000104500000000, -0.0010096500000000, 0.0004414000000000 ] - [ -0.0104771500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019957100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009036500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019957100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017592600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0055725900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017592600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008947400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020362600000000, 0.0068749600000000, -0.0068749600000000 ] - [ 0.0020362600000000, -0.0068749600000000, 0.0068749600000000 ] - [ 0.0019934800000000, -0.0069102500000000, -0.0069102500000000 ] - [ 0.0019934800000000, 0.0069102500000000, 0.0069102500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031900200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020729700000000, 0.0000000000000000, 0.0000559100000000 ] - [ 0.0020729700000000, 0.0000000000000000, -0.0000559100000000 ] - [ -0.0030640800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0157728400000000, -0.0005830700000000, 0.0000000000000000 ] - [ -0.0060343000000000, 0.0000335900000000, 0.0000000000000000 ] - [ -0.0031900200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0157728400000000, 0.0000000000000000, 0.0005830700000000 ] - [ 0.0157728400000000, 0.0000000000000000, -0.0005830700000000 ] - [ -0.0030640800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020729700000000, -0.0000559100000000, 0.0000000000000000 ] - [ -0.0021843700000000, 0.0000537200000000, 0.0000000000000000 ] - [ 0.0019532500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021843700000000, 0.0000000000000000, 0.0000537200000000 ] - [ -0.0021843700000000, 0.0000000000000000, -0.0000537200000000 ] - [ 0.0020462500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021843700000000, -0.0000537200000000, 0.0000000000000000 ] - [ 0.0020729700000000, 0.0000559100000000, 0.0000000000000000 ] - [ 0.1421226100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0060343000000000, 0.0000000000000000, 0.0000335900000000 ] - [ -0.0060343000000000, 0.0000000000000000, -0.0000335900000000 ] - [ 0.1330487500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0060343000000000, -0.0000335900000000, 0.0000000000000000 ] - [ 0.0157728400000000, 0.0005830700000000, 0.0000000000000000 ] - [ 0.0019979200000000, 0.0069075800000000, -0.0069075800000000 ] - [ 0.0019979200000000, 0.0069075800000000, 0.0069075800000000 ] - [ 0.0019979200000000, -0.0069075800000000, 0.0069075800000000 ] - [ 0.0019979200000000, -0.0069075800000000, -0.0069075800000000 ] - [ 0.0020304800000000, -0.0068778900000000, -0.0068778900000000 ] - [ 0.0020304800000000, -0.0068778900000000, 0.0068778900000000 ] - [ 0.0020304800000000, 0.0068778900000000, 0.0068778900000000 ] - [ 0.0020304800000000, 0.0068778900000000, -0.0068778900000000 ] - [ -0.3365733800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0075315500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0114100300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0114100300000000, 0.0000000000000000, 0.0000000000000000 ]