# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e0511d6-0c58-4fb1-a743-e0019718e9ad/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 LiTl2GaF6 / Fm-3m (225) / materials id 989577](https://mdr.nims.go.jp/datasets/cbf08b20-bc16-43e5-bb6e-785f663fbc74) ## 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, 4.086256635000000, 4.086256635000000 ] # a - [ 4.086256635000000, 0.000000000000000, 4.086256635000000 ] # b - [ 4.086256635000000, 4.086256635000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Tl # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: F # 5 coordinates: [ 0.264352730000000, 0.735647270000000, 0.735647270000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.264352730000000, 0.264352730000000, 0.735647270000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.735647270000000, 0.735647270000000, 0.264352730000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.264352730000000, 0.735647270000000, 0.264352730000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.735647270000000, 0.264352730000000, 0.735647270000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.735647270000000, 0.264352730000000, 0.264352730000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.122361379781522, 0.122361379781522, 0.122361379781522 ] # a* - [ 0.122361379781522, -0.122361379781522, 0.122361379781522 ] # b* - [ 0.122361379781522, 0.122361379781522, -0.122361379781522 ] # c*unit_cell: lattice: - [ 8.172513270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.172513270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.172513270000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.735647270000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.764352730000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.235647270000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.264352730000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.235647270000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.264352730000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.735647270000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.264352730000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.735647270000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.764352730000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.735647270000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.264352730000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.235647270000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264352730000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.735647270000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.264352730000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.235647270000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.764352730000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.235647270000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.764352730000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.235647270000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.764352730000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.735647270000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.764352730000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 8.172513270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.172513270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.172513270000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.735647270000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.764352730000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.235647270000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.264352730000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.235647270000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.264352730000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.735647270000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.264352730000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.735647270000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.764352730000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.735647270000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.264352730000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.235647270000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264352730000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.735647270000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.264352730000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.235647270000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.764352730000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.235647270000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.764352730000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.235647270000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.764352730000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.735647270000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.764352730000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0112006600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008359000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005497200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005497200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008386200000000, 0.0022284300000000, -0.0022284300000000 ] - [ 0.0008386200000000, 0.0022284300000000, 0.0022284300000000 ] - [ 0.0008386200000000, -0.0022284300000000, 0.0022284300000000 ] - [ 0.0008386200000000, -0.0022284300000000, -0.0022284300000000 ] - [ 0.0008513700000000, -0.0022165500000000, -0.0022165500000000 ] - [ 0.0008513700000000, -0.0022165500000000, 0.0022165500000000 ] - [ 0.0008513700000000, 0.0022165500000000, 0.0022165500000000 ] - [ 0.0008513700000000, 0.0022165500000000, -0.0022165500000000 ] - [ 0.0174970900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0026142100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013358800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013358800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0072232900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0025684600000000, 0.0000000000000000, 0.0000324400000000 ] - [ -0.0025684600000000, 0.0000000000000000, -0.0000324400000000 ] - [ 0.0027614100000000, 0.0000595600000000, 0.0000000000000000 ] - [ -0.0025684600000000, -0.0000324400000000, 0.0000000000000000 ] - [ -0.0068290700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005999800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012889200000000, 0.0000000000000000, 0.0000235100000000 ] - [ -0.0012889200000000, 0.0000000000000000, -0.0000235100000000 ] - [ 0.0009884000000000, 0.0000257400000000, 0.0000000000000000 ] - [ -0.0012889200000000, -0.0000235100000000, 0.0000000000000000 ] - [ -0.0005061800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005711500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0027614100000000, 0.0000000000000000, 0.0000595600000000 ] - [ 0.0027614100000000, 0.0000000000000000, -0.0000595600000000 ] - [ -0.0012889200000000, 0.0000235100000000, 0.0000000000000000 ] - [ 0.0009884000000000, -0.0000257400000000, 0.0000000000000000 ] - [ 0.0005920600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005711500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009884000000000, 0.0000000000000000, 0.0000257400000000 ] - [ 0.0009884000000000, 0.0000000000000000, -0.0000257400000000 ] - [ -0.0025684600000000, 0.0000324400000000, 0.0000000000000000 ] - [ 0.0027614100000000, -0.0000595600000000, 0.0000000000000000 ] - [ 0.0005920600000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008517100000000, 0.0022133200000000, -0.0022133200000000 ] - [ 0.0008517100000000, -0.0022133200000000, 0.0022133200000000 ] - [ 0.0008331300000000, -0.0022294400000000, -0.0022294400000000 ] - [ 0.0008331300000000, 0.0022294400000000, 0.0022294400000000 ] - [ -0.0276402000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0036348000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008985400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0036348000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0031995800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0104308200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0031995800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008745200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018731700000000, -0.0066286000000000, 0.0066286000000000 ] - [ 0.0018731700000000, 0.0066286000000000, -0.0066286000000000 ] - [ 0.0019257300000000, 0.0065795300000000, 0.0065795300000000 ] - [ 0.0019257300000000, -0.0065795300000000, -0.0065795300000000 ] - [ -0.0023713300000000, 0.0002808900000000, -0.0002808900000000 ] - [ 0.0005933800000000, 0.0000522900000000, -0.0013133000000000 ] - [ 0.0000188700000000, 0.0004272600000000, -0.0006354600000000 ] - [ 0.0004898700000000, 0.0013616100000000, 0.0001370600000000 ] - [ 0.0005933800000000, 0.0013133000000000, -0.0000522900000000 ] - [ 0.0030733100000000, 0.0002314400000000, -0.0002314400000000 ] - [ -0.0023713300000000, -0.0002808900000000, 0.0002808900000000 ] - [ 0.0000188700000000, -0.0004272600000000, 0.0006354600000000 ] - [ 0.0005933800000000, -0.0000522900000000, 0.0013133000000000 ] - [ 0.0000084600000000, -0.0005727600000000, -0.0004239700000000 ] - [ 0.0000188700000000, -0.0006354600000000, 0.0004272600000000 ] - [ 0.0030733100000000, -0.0002314400000000, 0.0002314400000000 ] - [ 0.0029683700000000, -0.0002501600000000, -0.0002501600000000 ] - [ 0.0000084600000000, -0.0004239700000000, -0.0005727600000000 ] - [ 0.0004898700000000, -0.0001370600000000, -0.0013616100000000 ] - [ 0.0005933800000000, -0.0013133000000000, 0.0000522900000000 ] - [ 0.0004898700000000, -0.0013616100000000, -0.0001370600000000 ] - [ -0.0023233500000000, -0.0002724000000000, -0.0002724000000000 ] - [ 0.0029683700000000, 0.0002501600000000, 0.0002501600000000 ] - [ 0.0004898700000000, 0.0001370600000000, 0.0013616100000000 ] - [ 0.0000084600000000, 0.0004239700000000, 0.0005727600000000 ] - [ 0.0000188700000000, 0.0006354600000000, -0.0004272600000000 ] - [ 0.0000084600000000, 0.0005727600000000, 0.0004239700000000 ] - [ -0.0023233500000000, 0.0002724000000000, 0.0002724000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0175062800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0026217300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013307000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013307000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019286400000000, -0.0065962000000000, 0.0065962000000000 ] - [ 0.0019286400000000, -0.0065962000000000, -0.0065962000000000 ] - [ 0.0019286400000000, 0.0065962000000000, -0.0065962000000000 ] - [ 0.0019286400000000, 0.0065962000000000, 0.0065962000000000 ] - [ 0.0018904700000000, 0.0066140200000000, 0.0066140200000000 ] - [ 0.0018904700000000, 0.0066140200000000, -0.0066140200000000 ] - [ 0.0018904700000000, -0.0066140200000000, -0.0066140200000000 ] - [ 0.0018904700000000, -0.0066140200000000, 0.0066140200000000 ] - [ -0.1868673100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0076589200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0048051500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0048051500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0652300900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0108372400000000, 0.0000000000000000, 0.0002005000000000 ] - [ 0.0108372400000000, 0.0000000000000000, -0.0002005000000000 ] - [ -0.0039862800000000, 0.0000172700000000, 0.0000000000000000 ] - [ 0.0108372400000000, -0.0002005000000000, 0.0000000000000000 ] - [ 0.0599613800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017699400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0033697200000000, 0.0000000000000000, 0.0000309600000000 ] - [ 0.0033697200000000, 0.0000000000000000, -0.0000309600000000 ] - [ -0.0034479500000000, 0.0000198200000000, 0.0000000000000000 ] - [ 0.0033697200000000, -0.0000309600000000, 0.0000000000000000 ] - [ 0.0018117600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009530300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0039862800000000, 0.0000000000000000, 0.0000172700000000 ] - [ -0.0039862800000000, 0.0000000000000000, -0.0000172700000000 ] - [ 0.0033697200000000, 0.0000309600000000, 0.0000000000000000 ] - [ -0.0034479500000000, -0.0000198200000000, 0.0000000000000000 ] - [ -0.0008925600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009530300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0034479500000000, 0.0000000000000000, 0.0000198200000000 ] - [ -0.0034479500000000, 0.0000000000000000, -0.0000198200000000 ] - [ 0.0108372400000000, 0.0002005000000000, 0.0000000000000000 ] - [ -0.0039862800000000, -0.0000172700000000, 0.0000000000000000 ] - [ -0.0008925600000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000097900000000, 0.0027590600000000, 0.0000000000000000 ] - [ -0.0000052600000000, -0.0012920800000000, 0.0000000000000000 ] - [ 0.0000028900000000, 0.0009868600000000, 0.0000000000000000 ] - [ 0.0000005800000000, -0.0025711400000000, 0.0000000000000000 ] - [ 0.0002742200000000, 0.0000191800000000, 0.0004248400000000 ] - [ 0.0002742200000000, 0.0000191800000000, -0.0004248400000000 ] - [ -0.0002795000000000, 0.0000071300000000, 0.0004283400000000 ] - [ -0.0002795000000000, 0.0000071300000000, -0.0004283400000000 ] - [ -0.0002373700000000, 0.0005790400000000, -0.0000574600000000 ] - [ -0.0002373700000000, 0.0005790400000000, 0.0000574600000000 ] - [ 0.0002450000000000, 0.0005036100000000, -0.0001343300000000 ] - [ 0.0002450000000000, 0.0005036100000000, 0.0001343300000000 ] - [ 0.0000842300000000, 0.0108296600000000, 0.0000000000000000 ] - [ 0.0000149200000000, -0.0034577000000000, 0.0000000000000000 ] - [ -0.0000061600000000, 0.0033626500000000, 0.0000000000000000 ] - [ -0.0000019000000000, -0.0039967700000000, 0.0000000000000000 ] - [ -0.0000788100000000, -0.0294410100000000, 0.0000000000000000 ] - [ 0.0000286700000000, -0.0026474100000000, 0.0000648100000000 ] - [ 0.0000286700000000, -0.0026474100000000, -0.0000648100000000 ] - [ 0.0017732700000000, 0.0023879200000000, 0.0000000000000000 ] - [ -0.0078333400000000, 0.0063873900000000, 0.0000000000000000 ] - [ 0.0000306000000000, -0.0011063900000000, 0.0000000000000000 ] - [ -0.0000357200000000, 0.0048937600000000, 0.0000000000000000 ] - [ -0.0000050000000000, 0.0018548000000000, 0.0000246900000000 ] - [ -0.0000050000000000, 0.0018548000000000, -0.0000246900000000 ] - [ -0.0013276700000000, -0.0008803200000000, 0.0000000000000000 ] - [ 0.0013279100000000, 0.0005798300000000, 0.0000000000000000 ] - [ 0.0000291400000000, 0.0007341700000000, 0.0000000000000000 ] - [ -0.0000244400000000, -0.0007613200000000, 0.0000000000000000 ] - [ -0.0000030100000000, -0.0012984300000000, 0.0000207900000000 ] - [ -0.0000030100000000, -0.0012984300000000, -0.0000207900000000 ] - [ -0.0013425000000000, 0.0006236900000000, 0.0000000000000000 ] - [ 0.0013428100000000, -0.0009490800000000, 0.0000000000000000 ] - [ 0.0000253600000000, -0.0024579800000000, 0.0000000000000000 ] - [ -0.0000262500000000, 0.0010399600000000, 0.0000000000000000 ] - [ 0.0000041800000000, 0.0018553500000000, 0.0000281000000000 ] - [ 0.0000041800000000, 0.0018553500000000, -0.0000281000000000 ] - [ 0.0077039300000000, 0.0064043600000000, 0.0000000000000000 ] - [ -0.0017450300000000, 0.0023267700000000, 0.0000000000000000 ] - [ 0.0000272500000000, 0.0018511800000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0068728500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005417400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005776700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005776700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023432600000000, 0.0005978500000000, -0.0005978500000000 ] - [ -0.0023432600000000, 0.0005978500000000, 0.0005978500000000 ] - [ -0.0023432600000000, -0.0005978500000000, 0.0005978500000000 ] - [ -0.0023432600000000, -0.0005978500000000, -0.0005978500000000 ] - [ 0.0030223200000000, -0.0013390200000000, -0.0013390200000000 ] - [ 0.0030223200000000, -0.0013390200000000, 0.0013390200000000 ] - [ 0.0030223200000000, 0.0013390200000000, 0.0013390200000000 ] - [ 0.0030223200000000, 0.0013390200000000, -0.0013390200000000 ] - [ 0.0599406300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017678000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009203100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009203100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0954316300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0063655700000000, 0.0000000000000000, 0.0136921000000000 ] - [ 0.0063655700000000, 0.0000000000000000, -0.0136921000000000 ] - [ 0.0023696200000000, 0.0047410600000000, 0.0000000000000000 ] - [ 0.0063655700000000, -0.0136921000000000, 0.0000000000000000 ] - [ 0.0042813400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005592600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009064900000000, 0.0000000000000000, -0.0007247400000000 ] - [ -0.0009064900000000, 0.0000000000000000, 0.0007247400000000 ] - [ 0.0005960600000000, -0.0007345200000000, 0.0000000000000000 ] - [ -0.0009064900000000, 0.0007247400000000, 0.0000000000000000 ] - [ -0.0000947600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020906900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023696200000000, 0.0000000000000000, 0.0047410600000000 ] - [ 0.0023696200000000, 0.0000000000000000, -0.0047410600000000 ] - [ -0.0009064900000000, -0.0007247400000000, 0.0000000000000000 ] - [ 0.0005960600000000, 0.0007345200000000, 0.0000000000000000 ] - [ -0.0012004500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020906900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005960600000000, 0.0000000000000000, -0.0007345200000000 ] - [ 0.0005960600000000, 0.0000000000000000, 0.0007345200000000 ] - [ 0.0063655700000000, 0.0136921000000000, 0.0000000000000000 ] - [ 0.0023696200000000, -0.0047410600000000, 0.0000000000000000 ] - [ -0.0012004500000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0071951500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005528500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005864800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005864800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023462000000000, -0.0006066800000000, 0.0006066800000000 ] - [ 0.0023462000000000, -0.0006066800000000, -0.0006066800000000 ] - [ 0.0023462000000000, 0.0006066800000000, -0.0006066800000000 ] - [ 0.0023462000000000, 0.0006066800000000, 0.0006066800000000 ] - [ -0.0030107700000000, 0.0013327500000000, 0.0013327500000000 ] - [ -0.0030107700000000, 0.0013327500000000, -0.0013327500000000 ] - [ -0.0030107700000000, -0.0013327500000000, -0.0013327500000000 ] - [ -0.0030107700000000, -0.0013327500000000, 0.0013327500000000 ] - [ -0.0652357400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017999500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009449600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009449600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1004386200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0064269600000000, 0.0000000000000000, -0.0138784600000000 ] - [ -0.0064269600000000, 0.0000000000000000, 0.0138784600000000 ] - [ -0.0023496300000000, -0.0046425000000000, 0.0000000000000000 ] - [ -0.0064269600000000, 0.0138784600000000, 0.0000000000000000 ] - [ -0.0042065900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005434800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009203400000000, 0.0000000000000000, 0.0007532600000000 ] - [ 0.0009203400000000, 0.0000000000000000, -0.0007532600000000 ] - [ -0.0006126100000000, 0.0007405700000000, 0.0000000000000000 ] - [ 0.0009203400000000, -0.0007532600000000, 0.0000000000000000 ] - [ 0.0001309800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021119700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023496300000000, 0.0000000000000000, -0.0046425000000000 ] - [ -0.0023496300000000, 0.0000000000000000, 0.0046425000000000 ] - [ 0.0009203400000000, 0.0007532600000000, 0.0000000000000000 ] - [ -0.0006126100000000, -0.0007405700000000, 0.0000000000000000 ] - [ 0.0012109700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021119700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006126100000000, 0.0000000000000000, 0.0007405700000000 ] - [ -0.0006126100000000, 0.0000000000000000, -0.0007405700000000 ] - [ -0.0064269600000000, -0.0138784600000000, 0.0000000000000000 ] - [ -0.0023496300000000, 0.0046425000000000, 0.0000000000000000 ] - [ 0.0012109700000000, 0.0000000000000000, 0.0000000000000000 ]