# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cfcf2db3-3d82-4463-aede-0e44675d68ea/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 Na2LiAlH6 / Fm-3m (225) / materials id 644092](https://mdr.nims.go.jp/datasets/d4069687-258d-4cc4-bdbd-910714230227) ## 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, 3.642132270000000, 3.642132270000000 ] # a - [ 3.642132270000000, 0.000000000000000, 3.642132270000000 ] # b - [ 3.642132270000000, 3.642132270000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: H # 5 coordinates: [ 0.240213570000000, 0.759786430000000, 0.759786430000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.759786430000000, 0.240213570000000, 0.759786430000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.240213570000000, 0.240213570000000, 0.759786430000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.759786430000000, 0.240213570000000, 0.240213570000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.240213570000000, 0.759786430000000, 0.240213570000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.759786430000000, 0.759786430000000, 0.240213570000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.137282219022759, 0.137282219022759, 0.137282219022759 ] # a* - [ 0.137282219022759, -0.137282219022759, 0.137282219022759 ] # b* - [ 0.137282219022759, 0.137282219022759, -0.137282219022759 ] # c*unit_cell: lattice: - [ 7.284264540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.284264540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.284264540000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.259786430000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.259786430000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.740213570000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.740213570000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.240213570000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.259786430000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.259786430000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.759786430000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240213570000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.740213570000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.000000000000000, 0.740213570000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.759786430000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.759786430000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.000000000000000, 0.259786430000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.240213570000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.240213570000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.500000000000000, 0.240213570000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.759786430000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.759786430000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.000000000000000, 0.759786430000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740213570000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.240213570000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.500000000000000, 0.740213570000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.259786430000000 ] mass: 1.007940 reduced_to: 22supercell: lattice: - [ 7.284264540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.284264540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.284264540000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.259786430000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.259786430000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.740213570000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.740213570000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.240213570000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.259786430000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.259786430000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.759786430000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240213570000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.740213570000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.000000000000000, 0.740213570000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.759786430000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.759786430000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.000000000000000, 0.259786430000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.240213570000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.240213570000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.500000000000000, 0.240213570000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.759786430000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.759786430000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.000000000000000, 0.759786430000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740213570000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.240213570000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.500000000000000, 0.740213570000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.259786430000000 ] mass: 1.007940 reduced_to: 22displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0177370600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018510000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007930800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018510000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017899000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0055914900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017899000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007835600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008457300000000, -0.0017192700000000, 0.0017192700000000 ] - [ 0.0008457300000000, 0.0017192700000000, -0.0017192700000000 ] - [ 0.0008489600000000, 0.0017340100000000, 0.0017340100000000 ] - [ 0.0008489600000000, -0.0017340100000000, -0.0017340100000000 ] - [ 0.0015757600000000, 0.0041245700000000, 0.0041245700000000 ] - [ 0.0015757600000000, -0.0041245700000000, -0.0041245700000000 ] - [ 0.0015830600000000, -0.0041566900000000, 0.0041566900000000 ] - [ 0.0015830600000000, 0.0041566900000000, -0.0041566900000000 ] - [ 0.0022226500000000, -0.0003629000000000, 0.0003629000000000 ] - [ -0.0000662500000000, -0.0005749800000000, 0.0011074500000000 ] - [ 0.0000818600000000, 0.0005413700000000, 0.0001980100000000 ] - [ -0.0015700400000000, -0.0002662200000000, 0.0002662200000000 ] - [ -0.0001062100000000, -0.0005747300000000, -0.0011307600000000 ] - [ -0.0001062100000000, 0.0011307600000000, 0.0005747300000000 ] - [ 0.0022226500000000, 0.0003629000000000, -0.0003629000000000 ] - [ 0.0000849900000000, 0.0001907100000000, -0.0005432200000000 ] - [ -0.0001062100000000, -0.0011307600000000, -0.0005747300000000 ] - [ -0.0015700400000000, 0.0002662200000000, -0.0002662200000000 ] - [ 0.0000818600000000, 0.0001980100000000, 0.0005413700000000 ] - [ 0.0000818600000000, -0.0005413700000000, -0.0001980100000000 ] - [ -0.0015792000000000, 0.0002681600000000, 0.0002681600000000 ] - [ -0.0001062100000000, 0.0005747300000000, 0.0011307600000000 ] - [ -0.0000662500000000, -0.0011074500000000, 0.0005749800000000 ] - [ 0.0022229200000000, 0.0003590300000000, 0.0003590300000000 ] - [ -0.0000662500000000, 0.0005749800000000, -0.0011074500000000 ] - [ 0.0000849900000000, -0.0005432200000000, 0.0001907100000000 ] - [ -0.0015792000000000, -0.0002681600000000, -0.0002681600000000 ] - [ 0.0000818600000000, -0.0001980100000000, -0.0005413700000000 ] - [ 0.0000849900000000, 0.0005432200000000, -0.0001907100000000 ] - [ 0.0022229200000000, -0.0003590300000000, -0.0003590300000000 ] - [ 0.0000849900000000, -0.0001907100000000, 0.0005432200000000 ] - [ -0.0000662500000000, 0.0011074500000000, -0.0005749800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008528100000000, -0.0017338800000000, 0.0017338800000000 ] - [ 0.0008528100000000, -0.0017338800000000, -0.0017338800000000 ] - [ 0.0008528100000000, 0.0017338800000000, -0.0017338800000000 ] - [ 0.0008528100000000, 0.0017338800000000, 0.0017338800000000 ] - [ 0.0008475700000000, 0.0017191000000000, 0.0017191000000000 ] - [ 0.0008475700000000, 0.0017191000000000, -0.0017191000000000 ] - [ 0.0008475700000000, -0.0017191000000000, -0.0017191000000000 ] - [ 0.0008475700000000, -0.0017191000000000, 0.0017191000000000 ] - [ -0.0341544800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001539300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003217200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003217200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018343600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018343600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003425500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0109681500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0071969200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0024144000000000, -0.0000057800000000, 0.0000000000000000 ] - [ 0.0018943600000000, 0.0000000000000000, 0.0000486600000000 ] - [ 0.0065300100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018943600000000, 0.0000486600000000, 0.0000000000000000 ] - [ 0.0018943600000000, 0.0000000000000000, -0.0000486600000000 ] - [ -0.0000437600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000338900000000, -0.0000031700000000, 0.0000000000000000 ] - [ 0.0000696500000000, 0.0000000000000000, 0.0000045600000000 ] - [ -0.0000333600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000696500000000, 0.0000045600000000, 0.0000000000000000 ] - [ 0.0000696500000000, 0.0000000000000000, -0.0000045600000000 ] - [ 0.0002899300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000696500000000, -0.0000045600000000, 0.0000000000000000 ] - [ -0.0024144000000000, 0.0000000000000000, 0.0000057800000000 ] - [ 0.0003036400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000338900000000, 0.0000031700000000, 0.0000000000000000 ] - [ -0.0024144000000000, 0.0000000000000000, -0.0000057800000000 ] - [ 0.0002899300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018943600000000, -0.0000486600000000, 0.0000000000000000 ] - [ 0.0000338900000000, 0.0000000000000000, 0.0000031700000000 ] - [ 0.0003036400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0024144000000000, 0.0000057800000000, 0.0000000000000000 ] - [ 0.0000338900000000, 0.0000000000000000, -0.0000031700000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015936800000000, 0.0041645800000000, 0.0041645800000000 ] - [ 0.0015936800000000, 0.0041645800000000, -0.0041645800000000 ] - [ 0.0015936800000000, -0.0041645800000000, -0.0041645800000000 ] - [ 0.0015936800000000, -0.0041645800000000, 0.0041645800000000 ] - [ 0.0015638400000000, -0.0041174400000000, 0.0041174400000000 ] - [ 0.0015638400000000, -0.0041174400000000, -0.0041174400000000 ] - [ 0.0015638400000000, 0.0041174400000000, -0.0041174400000000 ] - [ 0.0015638400000000, 0.0041174400000000, 0.0041174400000000 ] - [ 0.0018322600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018322600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003350900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0109673200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1406069200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007118900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020307800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020307800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003715300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0026744200000000, -0.0000020500000000, 0.0000000000000000 ] - [ 0.0000544400000000, 0.0000000000000000, 0.0000070000000000 ] - [ 0.0003847100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0119711200000000, -0.0001717400000000, 0.0000000000000000 ] - [ 0.0000544400000000, 0.0000000000000000, -0.0000070000000000 ] - [ 0.0003715300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000436800000000, -0.0000071800000000, 0.0000000000000000 ] - [ 0.0119711200000000, 0.0000000000000000, -0.0001717400000000 ] - [ 0.0003847100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000544400000000, 0.0000070000000000, 0.0000000000000000 ] - [ 0.0119711200000000, 0.0000000000000000, 0.0001717400000000 ] - [ 0.0000755900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000544400000000, -0.0000070000000000, 0.0000000000000000 ] - [ -0.0000436800000000, 0.0000000000000000, 0.0000071800000000 ] - [ 0.0000773800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000436800000000, 0.0000071800000000, 0.0000000000000000 ] - [ -0.0000436800000000, 0.0000000000000000, -0.0000071800000000 ] - [ 0.0380538200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0119711200000000, 0.0001717400000000, 0.0000000000000000 ] - [ -0.0026744200000000, 0.0000000000000000, 0.0000020500000000 ] - [ 0.0408342500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0026744200000000, 0.0000020500000000, 0.0000000000000000 ] - [ -0.0026744200000000, 0.0000000000000000, -0.0000020500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003644900000000, -0.0001053900000000, 0.0011368700000000 ] - [ -0.0003644900000000, -0.0001053900000000, -0.0011368700000000 ] - [ 0.0003575000000000, -0.0000674200000000, 0.0011013400000000 ] - [ 0.0003575000000000, -0.0000674200000000, -0.0011013400000000 ] - [ 0.0002699300000000, 0.0000798900000000, -0.0005389300000000 ] - [ 0.0002699300000000, 0.0000798900000000, 0.0005389300000000 ] - [ -0.0002643600000000, 0.0000865800000000, -0.0005448700000000 ] - [ -0.0002643600000000, 0.0000865800000000, 0.0005448700000000 ] - [ 0.0000391600000000, 0.0018910600000000, 0.0000000000000000 ] - [ 0.0000000400000000, 0.0000310600000000, 0.0000000000000000 ] - [ -0.0000020200000000, 0.0000672700000000, 0.0000000000000000 ] - [ 0.0000046500000000, -0.0024170900000000, 0.0000000000000000 ] - [ -0.0000068400000000, -0.0026741300000000, 0.0000000000000000 ] - [ 0.0000031400000000, 0.0000548800000000, 0.0000000000000000 ] - [ -0.0000002900000000, -0.0000444800000000, 0.0000000000000000 ] - [ -0.0000876100000000, 0.0119710500000000, 0.0000000000000000 ] - [ 0.0000491400000000, -0.0181634000000000, 0.0000000000000000 ] - [ -0.0063778000000000, 0.0033351500000000, 0.0000000000000000 ] - [ 0.0000008700000000, -0.0003501600000000, 0.0000033800000000 ] - [ 0.0000029400000000, -0.0032097700000000, 0.0000000000000000 ] - [ 0.0020011600000000, 0.0017312800000000, 0.0000000000000000 ] - [ 0.0000008700000000, -0.0003501600000000, -0.0000033800000000 ] - [ -0.0000023400000000, 0.0003311800000000, 0.0000000000000000 ] - [ -0.0000023800000000, 0.0000831400000000, 0.0000000000000000 ] - [ 0.0000004000000000, 0.0005106600000000, 0.0000065900000000 ] - [ 0.0000019300000000, 0.0000296000000000, 0.0000000000000000 ] - [ 0.0000022200000000, -0.0000729100000000, 0.0000000000000000 ] - [ 0.0000004000000000, 0.0005106600000000, -0.0000065900000000 ] - [ -0.0000084800000000, -0.0001651300000000, 0.0000000000000000 ] - [ -0.0000031300000000, -0.0000785700000000, 0.0000000000000000 ] - [ -0.0000189500000000, -0.0006822900000000, -0.0000172400000000 ] - [ 0.0000057200000000, -0.0000869700000000, 0.0000000000000000 ] - [ 0.0000029900000000, 0.0000985000000000, 0.0000000000000000 ] - [ -0.0000189500000000, -0.0006822900000000, 0.0000172400000000 ] - [ -0.0000054200000000, 0.0017096500000000, 0.0000000000000000 ] - [ -0.0020148900000000, 0.0017345700000000, 0.0000000000000000 ] - [ -0.0000002900000000, 0.0005105200000000, 0.0000029100000000 ] - [ 0.0000054700000000, 0.0005213500000000, 0.0000000000000000 ] - [ 0.0064314100000000, 0.0033579300000000, 0.0000000000000000 ] - [ -0.0000002900000000, 0.0005105200000000, -0.0000029100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0022206500000000, -0.0005756800000000, 0.0005756800000000 ] - [ 0.0022206500000000, -0.0005756800000000, -0.0005756800000000 ] - [ 0.0022206500000000, 0.0005756800000000, -0.0005756800000000 ] - [ 0.0022206500000000, 0.0005756800000000, 0.0005756800000000 ] - [ -0.0015743900000000, 0.0001929600000000, 0.0001929600000000 ] - [ -0.0015743900000000, 0.0001929600000000, -0.0001929600000000 ] - [ -0.0015743900000000, -0.0001929600000000, -0.0001929600000000 ] - [ -0.0015743900000000, -0.0001929600000000, 0.0001929600000000 ] - [ 0.0065366900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000418300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002947400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002947400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003743100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003743100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000764100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0407492600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0772672400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0033459300000000, -0.0047889500000000, 0.0000000000000000 ] - [ 0.0017322600000000, 0.0000000000000000, 0.0023817000000000 ] - [ 0.0039716100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017322600000000, 0.0023817000000000, 0.0000000000000000 ] - [ 0.0017322600000000, 0.0000000000000000, -0.0023817000000000 ] - [ -0.0010589200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000760100000000, 0.0005764300000000, 0.0000000000000000 ] - [ 0.0000911900000000, 0.0000000000000000, -0.0005752100000000 ] - [ 0.0010022200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000911900000000, -0.0005752100000000, 0.0000000000000000 ] - [ 0.0000911900000000, 0.0000000000000000, 0.0005752100000000 ] - [ 0.0019365100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000911900000000, 0.0005752100000000, 0.0000000000000000 ] - [ 0.0033459300000000, 0.0000000000000000, 0.0047889500000000 ] - [ -0.0010689300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000760100000000, -0.0005764300000000, 0.0000000000000000 ] - [ 0.0033459300000000, 0.0000000000000000, -0.0047889500000000 ] - [ 0.0019365100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017322600000000, -0.0023817000000000, 0.0000000000000000 ] - [ -0.0000760100000000, 0.0000000000000000, -0.0005764300000000 ] - [ -0.0010689300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0033459300000000, 0.0047889500000000, 0.0000000000000000 ] - [ -0.0000760100000000, 0.0000000000000000, 0.0005764300000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022244400000000, 0.0005750000000000, -0.0005750000000000 ] - [ -0.0022244400000000, 0.0005750000000000, 0.0005750000000000 ] - [ -0.0022244400000000, -0.0005750000000000, 0.0005750000000000 ] - [ -0.0022244400000000, -0.0005750000000000, -0.0005750000000000 ] - [ 0.0015754000000000, -0.0001946400000000, -0.0001946400000000 ] - [ 0.0015754000000000, -0.0001946400000000, 0.0001946400000000 ] - [ 0.0015754000000000, 0.0001946400000000, 0.0001946400000000 ] - [ 0.0015754000000000, 0.0001946400000000, -0.0001946400000000 ] - [ -0.0071842700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000411100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002929800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002929800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003824200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003824200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000755200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0381327800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0753603100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0033467400000000, 0.0047466900000000, 0.0000000000000000 ] - [ -0.0017334000000000, 0.0000000000000000, -0.0023712800000000 ] - [ -0.0039992900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017334000000000, -0.0023712800000000, 0.0000000000000000 ] - [ -0.0017334000000000, 0.0000000000000000, 0.0023712800000000 ] - [ 0.0010497400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000753400000000, -0.0005840100000000, 0.0000000000000000 ] - [ -0.0000900400000000, 0.0000000000000000, 0.0005854100000000 ] - [ -0.0009935000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000900400000000, 0.0005854100000000, 0.0000000000000000 ] - [ -0.0000900400000000, 0.0000000000000000, -0.0005854100000000 ] - [ -0.0019477300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000900400000000, -0.0005854100000000, 0.0000000000000000 ] - [ -0.0033467400000000, 0.0000000000000000, -0.0047466900000000 ] - [ 0.0010779900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000753400000000, 0.0005840100000000, 0.0000000000000000 ] - [ -0.0033467400000000, 0.0000000000000000, 0.0047466900000000 ] - [ -0.0019477300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017334000000000, 0.0023712800000000, 0.0000000000000000 ] - [ 0.0000753400000000, 0.0000000000000000, 0.0005840100000000 ] - [ 0.0010779900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0033467400000000, -0.0047466900000000, 0.0000000000000000 ] - [ 0.0000753400000000, 0.0000000000000000, -0.0005840100000000 ]