# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cfa019eb-3548-46ff-8266-2a650ab93ab4/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 Cs2ICl6F / Fm-3m (225) / materials id 989516](https://mdr.nims.go.jp/datasets/64599fbe-2b21-423b-87cf-930960cdf440) ## 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, 5.195017320000000, 5.195017320000000 ] # a - [ 5.195017320000000, 0.000000000000000, 5.195017320000000 ] # b - [ 5.195017320000000, 5.195017320000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: Cl # 4 coordinates: [ 0.243819470000000, 0.756180530000000, 0.756180530000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.243819470000000, 0.243819470000000, 0.756180530000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.756180530000000, 0.756180530000000, 0.243819470000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.243819470000000, 0.756180530000000, 0.243819470000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.756180530000000, 0.243819470000000, 0.756180530000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.756180530000000, 0.243819470000000, 0.243819470000000 ] mass: 35.453000 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.096246069878358, 0.096246069878358, 0.096246069878358 ] # a* - [ 0.096246069878358, -0.096246069878358, 0.096246069878358 ] # b* - [ 0.096246069878358, 0.096246069878358, -0.096246069878358 ] # c*unit_cell: lattice: - [ 10.390034640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.390034640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.390034640000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.756180530000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.743819470000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.256180530000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.243819470000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.500000000000000, 0.256180530000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.243819470000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.756180530000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.243819470000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.756180530000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.743819470000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.756180530000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.243819470000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.256180530000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243819470000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756180530000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.243819470000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.256180530000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.743819470000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.256180530000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.743819470000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.256180530000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.743819470000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.756180530000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.743819470000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37supercell: lattice: - [ 10.390034640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.390034640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.390034640000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.756180530000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.743819470000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.256180530000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.243819470000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.500000000000000, 0.256180530000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.243819470000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.756180530000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.243819470000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.756180530000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.743819470000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.756180530000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.243819470000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.256180530000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243819470000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756180530000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.243819470000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.256180530000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.743819470000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.256180530000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.743819470000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.256180530000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.743819470000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.756180530000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.743819470000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 37displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0114615100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009086500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005085800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009086500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009274900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023390800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009274900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005652200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004263000000000, 0.0028759700000000, -0.0028759700000000 ] - [ 0.0004263000000000, -0.0028759700000000, 0.0028759700000000 ] - [ 0.0004113000000000, -0.0028874100000000, -0.0028874100000000 ] - [ 0.0004113000000000, 0.0028874100000000, 0.0028874100000000 ] - [ 0.0002255500000000, -0.0000740000000000, 0.0000740000000000 ] - [ 0.0009128500000000, -0.0006421700000000, 0.0011791500000000 ] - [ 0.0000333400000000, 0.0001246900000000, 0.0004690200000000 ] - [ 0.0008714300000000, -0.0011625500000000, -0.0005993400000000 ] - [ 0.0009128500000000, -0.0011791500000000, 0.0006421700000000 ] - [ -0.0001490600000000, -0.0002496700000000, 0.0002496700000000 ] - [ 0.0002255500000000, 0.0000740000000000, -0.0000740000000000 ] - [ 0.0000333400000000, -0.0001246900000000, -0.0004690200000000 ] - [ 0.0009128500000000, 0.0006421700000000, -0.0011791500000000 ] - [ 0.0000325800000000, 0.0004830800000000, -0.0001244200000000 ] - [ 0.0000333400000000, 0.0004690200000000, 0.0001246900000000 ] - [ -0.0001490600000000, 0.0002496700000000, -0.0002496700000000 ] - [ -0.0001548100000000, 0.0002514100000000, 0.0002514100000000 ] - [ 0.0000325800000000, -0.0001244200000000, 0.0004830800000000 ] - [ 0.0008714300000000, 0.0005993400000000, 0.0011625500000000 ] - [ 0.0009128500000000, 0.0011791500000000, -0.0006421700000000 ] - [ 0.0008714300000000, 0.0011625500000000, 0.0005993400000000 ] - [ 0.0002449100000000, 0.0000746400000000, 0.0000746400000000 ] - [ -0.0001548100000000, -0.0002514100000000, -0.0002514100000000 ] - [ 0.0008714300000000, -0.0005993400000000, -0.0011625500000000 ] - [ 0.0000325800000000, 0.0001244200000000, -0.0004830800000000 ] - [ 0.0000333400000000, -0.0004690200000000, -0.0001246900000000 ] - [ 0.0000325800000000, -0.0004830800000000, 0.0001244200000000 ] - [ 0.0002449100000000, -0.0000746400000000, -0.0000746400000000 ] - [ -0.0000962200000000, 0.0000177800000000, -0.0000177800000000 ] - [ -0.0000962200000000, -0.0000177800000000, 0.0000177800000000 ] - [ -0.0000943300000000, -0.0000168800000000, -0.0000168800000000 ] - [ -0.0000943300000000, 0.0000168800000000, 0.0000168800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003892800000000, 0.0028875500000000, -0.0028875500000000 ] - [ 0.0003892800000000, 0.0028875500000000, 0.0028875500000000 ] - [ 0.0003892800000000, -0.0028875500000000, 0.0028875500000000 ] - [ 0.0003892800000000, -0.0028875500000000, -0.0028875500000000 ] - [ 0.0003971500000000, -0.0028806300000000, -0.0028806300000000 ] - [ 0.0003971500000000, -0.0028806300000000, 0.0028806300000000 ] - [ 0.0003971500000000, 0.0028806300000000, 0.0028806300000000 ] - [ 0.0003971500000000, 0.0028806300000000, -0.0028806300000000 ] - [ -0.1649640300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0025651000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011900700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011900700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0644571400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009016300000000, 0.0000000000000000, 0.0000327600000000 ] - [ -0.0009016300000000, 0.0000000000000000, -0.0000327600000000 ] - [ 0.0144739000000000, 0.0000139200000000, 0.0000000000000000 ] - [ -0.0009016300000000, -0.0000327600000000, 0.0000000000000000 ] - [ 0.0668348500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008788700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005387900000000, 0.0000000000000000, 0.0000125800000000 ] - [ -0.0005387900000000, 0.0000000000000000, -0.0000125800000000 ] - [ 0.0005572000000000, 0.0000022200000000, 0.0000000000000000 ] - [ -0.0005387900000000, -0.0000125800000000, 0.0000000000000000 ] - [ 0.0009050200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006509300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0144739000000000, 0.0000000000000000, 0.0000139200000000 ] - [ 0.0144739000000000, 0.0000000000000000, -0.0000139200000000 ] - [ -0.0005387900000000, 0.0000125800000000, 0.0000000000000000 ] - [ 0.0005572000000000, -0.0000022200000000, 0.0000000000000000 ] - [ -0.0006434000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006509300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005572000000000, 0.0000000000000000, 0.0000022200000000 ] - [ 0.0005572000000000, 0.0000000000000000, -0.0000022200000000 ] - [ -0.0009016300000000, 0.0000327600000000, 0.0000000000000000 ] - [ 0.0144739000000000, -0.0000139200000000, 0.0000000000000000 ] - [ -0.0006434000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0192940800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000728900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018127600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018127600000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000744000000000, 0.0000122200000000, 0.0001216900000000 ] - [ -0.0000744000000000, 0.0000122200000000, -0.0001216900000000 ] - [ 0.0000743600000000, 0.0000037700000000, 0.0001272800000000 ] - [ 0.0000743600000000, 0.0000037700000000, -0.0001272800000000 ] - [ 0.0002502600000000, 0.0008833800000000, 0.0006388800000000 ] - [ 0.0002502600000000, 0.0008833800000000, -0.0006388800000000 ] - [ -0.0002510600000000, 0.0008493000000000, 0.0005997000000000 ] - [ -0.0002510600000000, 0.0008493000000000, -0.0005997000000000 ] - [ -0.0000625400000000, 0.0144739900000000, 0.0000000000000000 ] - [ -0.0000063500000000, -0.0005397000000000, 0.0000000000000000 ] - [ 0.0000026200000000, 0.0005576500000000, 0.0000000000000000 ] - [ 0.0000014300000000, -0.0009008900000000, 0.0000000000000000 ] - [ 0.0000564700000000, -0.0165279700000000, 0.0000000000000000 ] - [ 0.0000000700000000, -0.0001347500000000, 0.0000212000000000 ] - [ 0.0000000700000000, -0.0001347500000000, -0.0000212000000000 ] - [ 0.0046883800000000, -0.0009447100000000, 0.0000000000000000 ] - [ -0.0005984500000000, 0.0008150100000000, 0.0000000000000000 ] - [ 0.0000186700000000, -0.0002291000000000, 0.0000000000000000 ] - [ -0.0000208000000000, 0.0004055400000000, 0.0000000000000000 ] - [ -0.0000008200000000, 0.0001247900000000, 0.0000233200000000 ] - [ -0.0000008200000000, 0.0001247900000000, -0.0000233200000000 ] - [ -0.0000848300000000, 0.0002015100000000, 0.0000000000000000 ] - [ 0.0000850100000000, -0.0002223800000000, 0.0000000000000000 ] - [ 0.0000249500000000, 0.0000510000000000, 0.0000000000000000 ] - [ -0.0000217300000000, -0.0000531200000000, 0.0000000000000000 ] - [ 0.0000056300000000, -0.0004703800000000, 0.0000145300000000 ] - [ 0.0000056300000000, -0.0004703800000000, -0.0000145300000000 ] - [ -0.0000869200000000, -0.0001752000000000, 0.0000000000000000 ] - [ 0.0000870400000000, 0.0001623100000000, 0.0000000000000000 ] - [ 0.0000191800000000, -0.0002042400000000, 0.0000000000000000 ] - [ -0.0000178900000000, 0.0001383800000000, 0.0000000000000000 ] - [ 0.0000009800000000, 0.0001248200000000, 0.0000171400000000 ] - [ 0.0000009800000000, 0.0001248200000000, -0.0000171400000000 ] - [ 0.0005876200000000, 0.0008443400000000, 0.0000000000000000 ] - [ -0.0045775500000000, -0.0010268400000000, 0.0000000000000000 ] - [ 0.0000162300000000, 0.0002272300000000, 0.0000000000000000 ] - [ -0.0001164600000000, 0.0008302500000000, 0.0000000000000000 ] - [ 0.0000001800000000, -0.0000094300000000, 0.0000000000000000 ] - [ -0.0000010900000000, -0.0000065500000000, 0.0000000000000000 ] - [ -0.0000032300000000, -0.0006533500000000, 0.0000000000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002068100000000, -0.0004851000000000, 0.0004851000000000 ] - [ 0.0002068100000000, -0.0004851000000000, -0.0004851000000000 ] - [ 0.0002068100000000, 0.0004851000000000, -0.0004851000000000 ] - [ 0.0002068100000000, 0.0004851000000000, 0.0004851000000000 ] - [ -0.0001768200000000, 0.0011798400000000, 0.0011798400000000 ] - [ -0.0001768200000000, 0.0011798400000000, -0.0011798400000000 ] - [ -0.0001768200000000, -0.0011798400000000, -0.0011798400000000 ] - [ -0.0001768200000000, -0.0011798400000000, 0.0011798400000000 ] - [ 0.0667080100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009031800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006585900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006585900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0733063800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008277600000000, 0.0000000000000000, 0.0031647900000000 ] - [ 0.0008277600000000, 0.0000000000000000, -0.0031647900000000 ] - [ -0.0009925900000000, 0.0021302300000000, 0.0000000000000000 ] - [ 0.0008277600000000, -0.0031647900000000, 0.0000000000000000 ] - [ -0.0020397900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004767400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001837500000000, 0.0000000000000000, 0.0000731400000000 ] - [ 0.0001837500000000, 0.0000000000000000, -0.0000731400000000 ] - [ -0.0002010500000000, 0.0000727100000000, 0.0000000000000000 ] - [ 0.0001837500000000, -0.0000731400000000, 0.0000000000000000 ] - [ -0.0001525700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002900700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009925900000000, 0.0000000000000000, 0.0021302300000000 ] - [ -0.0009925900000000, 0.0000000000000000, -0.0021302300000000 ] - [ 0.0001837500000000, 0.0000731400000000, 0.0000000000000000 ] - [ -0.0002010500000000, -0.0000727100000000, 0.0000000000000000 ] - [ 0.0003755400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002900700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002010500000000, 0.0000000000000000, 0.0000727100000000 ] - [ -0.0002010500000000, 0.0000000000000000, -0.0000727100000000 ] - [ 0.0008277600000000, 0.0031647900000000, 0.0000000000000000 ] - [ -0.0009925900000000, -0.0021302300000000, 0.0000000000000000 ] - [ 0.0003755400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0086851900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000241900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001489100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001489100000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002130100000000, 0.0004668700000000, -0.0004668700000000 ] - [ -0.0002130100000000, 0.0004668700000000, 0.0004668700000000 ] - [ -0.0002130100000000, -0.0004668700000000, 0.0004668700000000 ] - [ -0.0002130100000000, -0.0004668700000000, -0.0004668700000000 ] - [ 0.0001776100000000, -0.0011649500000000, -0.0011649500000000 ] - [ 0.0001776100000000, -0.0011649500000000, 0.0011649500000000 ] - [ 0.0001776100000000, 0.0011649500000000, 0.0011649500000000 ] - [ 0.0001776100000000, 0.0011649500000000, -0.0011649500000000 ] - [ -0.0645888900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008815200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006370700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006370700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0709069400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008307000000000, 0.0000000000000000, -0.0031725500000000 ] - [ -0.0008307000000000, 0.0000000000000000, 0.0031725500000000 ] - [ 0.0009794700000000, -0.0020827100000000, 0.0000000000000000 ] - [ -0.0008307000000000, 0.0031725500000000, 0.0000000000000000 ] - [ 0.0022501200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004461000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001789600000000, 0.0000000000000000, -0.0000506300000000 ] - [ -0.0001789600000000, 0.0000000000000000, 0.0000506300000000 ] - [ 0.0001965000000000, -0.0000498000000000, 0.0000000000000000 ] - [ -0.0001789600000000, 0.0000506300000000, 0.0000000000000000 ] - [ 0.0001675200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003058400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009794700000000, 0.0000000000000000, -0.0020827100000000 ] - [ 0.0009794700000000, 0.0000000000000000, 0.0020827100000000 ] - [ -0.0001789600000000, -0.0000506300000000, 0.0000000000000000 ] - [ 0.0001965000000000, 0.0000498000000000, 0.0000000000000000 ] - [ -0.0003435800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003058400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001965000000000, 0.0000000000000000, -0.0000498000000000 ] - [ 0.0001965000000000, 0.0000000000000000, 0.0000498000000000 ] - [ -0.0008307000000000, -0.0031725500000000, 0.0000000000000000 ] - [ 0.0009794700000000, 0.0020827100000000, 0.0000000000000000 ] - [ -0.0003435800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0085207600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000236200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001510600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001510600000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001373500000000, 0.0000114500000000, -0.0000114500000000 ] - [ -0.0001373500000000, 0.0000114500000000, 0.0000114500000000 ] - [ -0.0001373500000000, -0.0000114500000000, 0.0000114500000000 ] - [ -0.0001373500000000, -0.0000114500000000, -0.0000114500000000 ] - [ -0.0001016900000000, -0.0000227600000000, -0.0000227600000000 ] - [ -0.0001016900000000, -0.0000227600000000, 0.0000227600000000 ] - [ -0.0001016900000000, 0.0000227600000000, 0.0000227600000000 ] - [ -0.0001016900000000, 0.0000227600000000, -0.0000227600000000 ] - [ -0.0193017700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000807200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018138600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018138600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0084407600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008316200000000, 0.0000000000000000, -0.0000413900000000 ] - [ 0.0008316200000000, 0.0000000000000000, 0.0000413900000000 ] - [ -0.0006522700000000, 0.0000039100000000, 0.0000000000000000 ] - [ 0.0008316200000000, 0.0000413900000000, 0.0000000000000000 ] - [ 0.0087764900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000300600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000055800000000, 0.0000000000000000, 0.0000097400000000 ] - [ -0.0000055800000000, 0.0000000000000000, -0.0000097400000000 ] - [ -0.0000086100000000, 0.0000106800000000, 0.0000000000000000 ] - [ -0.0000055800000000, -0.0000097400000000, 0.0000000000000000 ] - [ -0.0000155100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001381600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006522700000000, 0.0000000000000000, 0.0000039100000000 ] - [ -0.0006522700000000, 0.0000000000000000, -0.0000039100000000 ] - [ -0.0000055800000000, 0.0000097400000000, 0.0000000000000000 ] - [ -0.0000086100000000, -0.0000106800000000, 0.0000000000000000 ] - [ 0.0001644700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001381600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000086100000000, 0.0000000000000000, 0.0000106800000000 ] - [ -0.0000086100000000, 0.0000000000000000, -0.0000106800000000 ] - [ 0.0008316200000000, -0.0000413900000000, 0.0000000000000000 ] - [ -0.0006522700000000, -0.0000039100000000, 0.0000000000000000 ] - [ 0.0001644700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0050114600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000121900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001718700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001718700000000, 0.0000000000000000, 0.0000000000000000 ]