# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4623f6f2-bc94-4cac-b2d9-06e82fc5d7e4/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 Cs2NaInH6 / Fm-3m (225) / materials id 989610](https://mdr.nims.go.jp/datasets/79f6a78a-73ae-4e1a-917e-c42865672e0f) ## 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, 4.333259300000000, 4.333259300000000 ] # a - [ 4.333259300000000, 0.000000000000000, 4.333259300000000 ] # b - [ 4.333259300000000, 4.333259300000000, 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: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: In # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: H # 5 coordinates: [ 0.226313190000000, 0.773686810000000, 0.773686810000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.226313190000000, 0.226313190000000, 0.773686810000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.773686810000000, 0.773686810000000, 0.226313190000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.226313190000000, 0.773686810000000, 0.226313190000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.773686810000000, 0.226313190000000, 0.773686810000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.773686810000000, 0.226313190000000, 0.226313190000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.115386586720070, 0.115386586720070, 0.115386586720070 ] # a* - [ 0.115386586720070, -0.115386586720070, 0.115386586720070 ] # b* - [ 0.115386586720070, 0.115386586720070, -0.115386586720070 ] # c*unit_cell: lattice: - [ 8.666518600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.666518600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.666518600000000 ] # 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: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.273686810000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.726313190000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.273686810000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.226313190000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.273686810000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.726313190000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.273686810000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226313190000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.773686810000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.000000000000000, 0.726313190000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.500000000000000, 0.773686810000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.726313190000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.773686810000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.226313190000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.773686810000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.226313190000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.273686810000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.226313190000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.773686810000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.726313190000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.273686810000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.726313190000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.773686810000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.226313190000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22supercell: lattice: - [ 8.666518600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.666518600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.666518600000000 ] # 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: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.273686810000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.726313190000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.273686810000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.226313190000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.273686810000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.726313190000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.273686810000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226313190000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.773686810000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.000000000000000, 0.726313190000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.500000000000000, 0.773686810000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.726313190000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.773686810000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.226313190000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.773686810000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.226313190000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.273686810000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.226313190000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.773686810000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.726313190000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.273686810000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.726313190000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.773686810000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.226313190000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0267218300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010087700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001945200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010087700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005202100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0042964900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005202100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003907400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007397300000000, -0.0014923200000000, -0.0014923200000000 ] - [ 0.0007397300000000, 0.0014923200000000, 0.0014923200000000 ] - [ 0.0007422100000000, 0.0015050300000000, -0.0015050300000000 ] - [ 0.0007422100000000, -0.0015050300000000, 0.0015050300000000 ] - [ 0.0021474800000000, 0.0041990700000000, -0.0041990700000000 ] - [ 0.0021474800000000, -0.0041990700000000, 0.0041990700000000 ] - [ 0.0021615600000000, -0.0042366900000000, -0.0042366900000000 ] - [ 0.0021615600000000, 0.0042366900000000, 0.0042366900000000 ] - [ 0.0013723200000000, -0.0004558600000000, -0.0004558600000000 ] - [ 0.0007541500000000, -0.0000489400000000, 0.0002882800000000 ] - [ 0.0000650100000000, 0.0001659800000000, -0.0006355200000000 ] - [ 0.0007541500000000, 0.0002882800000000, -0.0000489400000000 ] - [ 0.0008038500000000, -0.0004712800000000, 0.0000909500000000 ] - [ -0.0001468700000000, -0.0000005700000000, -0.0000005700000000 ] - [ 0.0013723200000000, 0.0004558600000000, 0.0004558600000000 ] - [ 0.0000650100000000, -0.0001659800000000, 0.0006355200000000 ] - [ 0.0007541500000000, 0.0000489400000000, -0.0002882800000000 ] - [ 0.0000650100000000, 0.0006355200000000, -0.0001659800000000 ] - [ 0.0000653500000000, -0.0001390300000000, 0.0001659700000000 ] - [ -0.0001468700000000, 0.0000005700000000, 0.0000005700000000 ] - [ -0.0009326900000000, 0.0000016500000000, -0.0000016500000000 ] - [ 0.0000653500000000, -0.0001659700000000, 0.0001390300000000 ] - [ 0.0008038500000000, 0.0000909500000000, -0.0004712800000000 ] - [ 0.0008038500000000, 0.0004712800000000, -0.0000909500000000 ] - [ 0.0007541500000000, -0.0002882800000000, 0.0000489400000000 ] - [ 0.0021426500000000, 0.0004493300000000, -0.0004493300000000 ] - [ -0.0009326900000000, -0.0000016500000000, 0.0000016500000000 ] - [ 0.0008038500000000, -0.0000909500000000, 0.0004712800000000 ] - [ 0.0000653500000000, 0.0001659700000000, -0.0001390300000000 ] - [ 0.0000653500000000, 0.0001390300000000, -0.0001659700000000 ] - [ 0.0000650100000000, -0.0006355200000000, 0.0001659800000000 ] - [ 0.0021426500000000, -0.0004493300000000, 0.0004493300000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007586100000000, -0.0015033400000000, -0.0015033400000000 ] - [ 0.0007586100000000, -0.0015033400000000, 0.0015033400000000 ] - [ 0.0007586100000000, 0.0015033400000000, 0.0015033400000000 ] - [ 0.0007586100000000, 0.0015033400000000, -0.0015033400000000 ] - [ 0.0007589200000000, 0.0014939900000000, -0.0014939900000000 ] - [ 0.0007589200000000, 0.0014939900000000, 0.0014939900000000 ] - [ 0.0007589200000000, -0.0014939900000000, 0.0014939900000000 ] - [ 0.0007589200000000, -0.0014939900000000, -0.0014939900000000 ] - [ -0.0181729900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002828000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001573100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001573100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003500600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003500600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008047000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0092629900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016487700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010449600000000, 0.0000000000000000, 0.0003891600000000 ] - [ 0.0010449600000000, 0.0000000000000000, -0.0003891600000000 ] - [ 0.0010449600000000, 0.0003891600000000, 0.0000000000000000 ] - [ -0.0013836700000000, -0.0003843900000000, 0.0000000000000000 ] - [ 0.0021356500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007292100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002650300000000, 0.0000000000000000, 0.0003858900000000 ] - [ 0.0002650300000000, 0.0000000000000000, -0.0003858900000000 ] - [ 0.0002650300000000, 0.0003858900000000, 0.0000000000000000 ] - [ -0.0003209200000000, -0.0003824600000000, 0.0000000000000000 ] - [ 0.0000382300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000897600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013836700000000, 0.0000000000000000, 0.0003843900000000 ] - [ -0.0013836700000000, 0.0000000000000000, -0.0003843900000000 ] - [ -0.0003209200000000, 0.0003824600000000, 0.0000000000000000 ] - [ 0.0002650300000000, -0.0003858900000000, 0.0000000000000000 ] - [ 0.0006839700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000897600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003209200000000, 0.0000000000000000, 0.0003824600000000 ] - [ -0.0003209200000000, 0.0000000000000000, -0.0003824600000000 ] - [ -0.0013836700000000, 0.0003843900000000, 0.0000000000000000 ] - [ 0.0010449600000000, -0.0003891600000000, 0.0000000000000000 ] - [ 0.0006839700000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0021830300000000, 0.0042370400000000, -0.0042370400000000 ] - [ 0.0021830300000000, 0.0042370400000000, 0.0042370400000000 ] - [ 0.0021830300000000, -0.0042370400000000, 0.0042370400000000 ] - [ 0.0021830300000000, -0.0042370400000000, -0.0042370400000000 ] - [ 0.0021646200000000, -0.0041994300000000, -0.0041994300000000 ] - [ 0.0021646200000000, -0.0041994300000000, 0.0041994300000000 ] - [ 0.0021646200000000, 0.0041994300000000, 0.0041994300000000 ] - [ 0.0021646200000000, 0.0041994300000000, -0.0041994300000000 ] - [ -0.0003463300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003463300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008061900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0092641900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0881368200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0026662600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012835900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012835900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009643000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007460100000000, 0.0000000000000000, 0.0003829700000000 ] - [ 0.0007460100000000, 0.0000000000000000, -0.0003829700000000 ] - [ 0.0058156800000000, 0.0002550500000000, 0.0000000000000000 ] - [ -0.0016540600000000, -0.0003809200000000, 0.0000000000000000 ] - [ -0.0001953200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009643000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0058156800000000, 0.0000000000000000, 0.0002550500000000 ] - [ 0.0058156800000000, 0.0000000000000000, -0.0002550500000000 ] - [ 0.0007460100000000, 0.0003829700000000, 0.0000000000000000 ] - [ -0.0006478900000000, -0.0003832600000000, 0.0000000000000000 ] - [ -0.0001953200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004855800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006478900000000, 0.0000000000000000, 0.0003832600000000 ] - [ -0.0006478900000000, 0.0000000000000000, -0.0003832600000000 ] - [ -0.0006478900000000, 0.0003832600000000, 0.0000000000000000 ] - [ 0.0007460100000000, -0.0003829700000000, 0.0000000000000000 ] - [ 0.0012453400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0212408600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016540600000000, 0.0000000000000000, 0.0003809200000000 ] - [ -0.0016540600000000, 0.0000000000000000, -0.0003809200000000 ] - [ -0.0016540600000000, 0.0003809200000000, 0.0000000000000000 ] - [ 0.0058156800000000, -0.0002550500000000, 0.0000000000000000 ] - [ 0.0237761000000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004543100000000, 0.0007807200000000, 0.0000482100000000 ] - [ -0.0004543100000000, 0.0007807200000000, -0.0000482100000000 ] - [ 0.0004511300000000, 0.0008228300000000, 0.0000906400000000 ] - [ 0.0004511300000000, 0.0008228300000000, -0.0000906400000000 ] - [ 0.0000021000000000, 0.0000863400000000, 0.0001660700000000 ] - [ 0.0000021000000000, 0.0000863400000000, -0.0001660700000000 ] - [ -0.0000005900000000, 0.0000903200000000, 0.0001659100000000 ] - [ -0.0000005900000000, 0.0000903200000000, -0.0001659100000000 ] - [ 0.0000139900000000, 0.0010506800000000, 0.0000000000000000 ] - [ 0.0000017800000000, -0.0003153000000000, 0.0000000000000000 ] - [ -0.0000010700000000, 0.0002708700000000, 0.0000000000000000 ] - [ -0.0000001200000000, -0.0013777000000000, 0.0000000000000000 ] - [ 0.0000015300000000, -0.0016505700000000, 0.0000000000000000 ] - [ 0.0000012700000000, 0.0007503200000000, 0.0000000000000000 ] - [ -0.0000047000000000, -0.0006441200000000, 0.0000000000000000 ] - [ -0.0000524700000000, 0.0058187600000000, 0.0000000000000000 ] - [ -0.0003388500000000, -0.0156374700000000, 0.0000000000000000 ] - [ 0.0000005400000000, -0.0002880000000000, 0.0003832400000000 ] - [ 0.0000005400000000, -0.0002880000000000, -0.0003832400000000 ] - [ 0.0003650900000000, 0.0011814200000000, 0.0000000000000000 ] - [ -0.0030917600000000, 0.0024086700000000, 0.0000000000000000 ] - [ 0.0003823100000000, -0.0005229100000000, 0.0000000000000000 ] - [ -0.0003799600000000, 0.0010883100000000, 0.0000000000000000 ] - [ -0.0000005500000000, 0.0003624400000000, 0.0003828800000000 ] - [ -0.0000005500000000, 0.0003624400000000, -0.0003828800000000 ] - [ -0.0000867700000000, 0.0001041000000000, 0.0000000000000000 ] - [ 0.0000872100000000, -0.0001622200000000, 0.0000000000000000 ] - [ 0.0003828600000000, 0.0001380800000000, 0.0000000000000000 ] - [ -0.0003852100000000, -0.0001943300000000, 0.0000000000000000 ] - [ -0.0000137000000000, -0.0005965300000000, 0.0003637600000000 ] - [ -0.0000137000000000, -0.0005965300000000, -0.0003637600000000 ] - [ -0.0000851500000000, 0.0006085700000000, 0.0000000000000000 ] - [ 0.0000855500000000, -0.0006596900000000, 0.0000000000000000 ] - [ 0.0003843700000000, -0.0003506400000000, 0.0000000000000000 ] - [ -0.0003837900000000, 0.0004597400000000, 0.0000000000000000 ] - [ 0.0000007800000000, 0.0003624400000000, 0.0003825000000000 ] - [ 0.0000007800000000, 0.0003624400000000, -0.0003825000000000 ] - [ 0.0031177300000000, 0.0031845400000000, 0.0000000000000000 ] - [ -0.0003669500000000, 0.0004175700000000, 0.0000000000000000 ] - [ 0.0003823200000000, 0.0007921900000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017770000000000, -0.0000903100000000, -0.0000903100000000 ] - [ 0.0017770000000000, -0.0000903100000000, 0.0000903100000000 ] - [ 0.0017770000000000, 0.0000903100000000, 0.0000903100000000 ] - [ 0.0017770000000000, 0.0000903100000000, -0.0000903100000000 ] - [ -0.0005146300000000, 0.0002457700000000, -0.0002457700000000 ] - [ -0.0005146300000000, 0.0002457700000000, 0.0002457700000000 ] - [ -0.0005146300000000, -0.0002457700000000, 0.0002457700000000 ] - [ -0.0005146300000000, -0.0002457700000000, -0.0002457700000000 ] - [ 0.0017598300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003412700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003039100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003039100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005778700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005778700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008728800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0233978900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0457643300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007984900000000, 0.0000000000000000, 0.0022242600000000 ] - [ 0.0007984900000000, 0.0000000000000000, -0.0022242600000000 ] - [ 0.0007984900000000, 0.0022242600000000, 0.0000000000000000 ] - [ 0.0028047800000000, -0.0056217500000000, 0.0000000000000000 ] - [ 0.0010057700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016142200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002238600000000, 0.0000000000000000, -0.0000736800000000 ] - [ 0.0002238600000000, 0.0000000000000000, 0.0000736800000000 ] - [ 0.0002238600000000, -0.0000736800000000, 0.0000000000000000 ] - [ -0.0002787800000000, 0.0000760600000000, 0.0000000000000000 ] - [ 0.0008261500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009912800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028047800000000, 0.0000000000000000, 0.0056217500000000 ] - [ 0.0028047800000000, 0.0000000000000000, -0.0056217500000000 ] - [ -0.0002787800000000, -0.0000760600000000, 0.0000000000000000 ] - [ 0.0002238600000000, 0.0000736800000000, 0.0000000000000000 ] - [ -0.0004101100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009912800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002787800000000, 0.0000000000000000, -0.0000760600000000 ] - [ -0.0002787800000000, 0.0000000000000000, 0.0000760600000000 ] - [ 0.0028047800000000, 0.0056217500000000, 0.0000000000000000 ] - [ 0.0007984900000000, -0.0022242600000000, 0.0000000000000000 ] - [ -0.0004101100000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0017847500000000, 0.0000932700000000, 0.0000932700000000 ] - [ -0.0017847500000000, 0.0000932700000000, -0.0000932700000000 ] - [ -0.0017847500000000, -0.0000932700000000, -0.0000932700000000 ] - [ -0.0017847500000000, -0.0000932700000000, 0.0000932700000000 ] - [ 0.0005199100000000, -0.0002510300000000, 0.0002510300000000 ] - [ 0.0005199100000000, -0.0002510300000000, -0.0002510300000000 ] - [ 0.0005199100000000, 0.0002510300000000, -0.0002510300000000 ] - [ 0.0005199100000000, 0.0002510300000000, 0.0002510300000000 ] - [ -0.0020381600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003389600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003016200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003016200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005738500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005738500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008657600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0216255500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0435221600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007997900000000, 0.0000000000000000, -0.0014685800000000 ] - [ -0.0007997900000000, 0.0000000000000000, 0.0014685800000000 ] - [ -0.0007997900000000, -0.0014685800000000, 0.0000000000000000 ] - [ -0.0027880400000000, 0.0048100300000000, 0.0000000000000000 ] - [ -0.0003160000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008449900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002218500000000, 0.0000000000000000, 0.0008439600000000 ] - [ -0.0002218500000000, 0.0000000000000000, -0.0008439600000000 ] - [ -0.0002218500000000, 0.0008439600000000, 0.0000000000000000 ] - [ 0.0002774400000000, -0.0008411000000000, 0.0000000000000000 ] - [ -0.0000587600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017594200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0027880400000000, 0.0000000000000000, -0.0048100300000000 ] - [ -0.0027880400000000, 0.0000000000000000, 0.0048100300000000 ] - [ 0.0002774400000000, 0.0008411000000000, 0.0000000000000000 ] - [ -0.0002218500000000, -0.0008439600000000, 0.0000000000000000 ] - [ 0.0011803900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017594200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002774400000000, 0.0000000000000000, 0.0008411000000000 ] - [ 0.0002774400000000, 0.0000000000000000, -0.0008411000000000 ] - [ -0.0027880400000000, -0.0048100300000000, 0.0000000000000000 ] - [ -0.0007997900000000, 0.0014685800000000, 0.0000000000000000 ] - [ 0.0011803900000000, 0.0000000000000000, 0.0000000000000000 ]