# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f84b6bcf-b995-4a8b-9db2-41618e2046ad/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 Rb2TiCl6 / Fm-3m (225) / materials id 27827](https://mdr.nims.go.jp/datasets/6ffeed06-b4ae-4085-a3d2-706d54487164) ## 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, 4.963916475000000, 4.963916475000000 ] # a - [ 4.963916475000000, 0.000000000000000, 4.963916475000000 ] # b - [ 4.963916475000000, 4.963916475000000, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.235539930000000, 0.764460070000000, 0.235539930000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.764460070000000, 0.235539930000000, 0.235539930000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.235539930000000, 0.764460070000000, 0.764460070000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.764460070000000, 0.235539930000000, 0.764460070000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.764460070000000, 0.764460070000000, 0.235539930000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.235539930000000, 0.235539930000000, 0.764460070000000 ] mass: 35.453000 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Rb # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ -0.100726916441518, 0.100726916441518, 0.100726916441518 ] # a* - [ 0.100726916441518, -0.100726916441518, 0.100726916441518 ] # b* - [ 0.100726916441518, 0.100726916441518, -0.100726916441518 ] # c*unit_cell: lattice: - [ 9.927832950000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.927832950000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.927832950000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.735539930000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.235539930000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.764460070000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.264460070000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.264460070000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.735539930000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.235539930000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.235539930000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.764460070000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.764460070000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.764460070000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.235539930000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.735539930000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.735539930000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.264460070000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.264460070000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.764460070000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235539930000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.235539930000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.735539930000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.264460070000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.764460070000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.264460070000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.735539930000000 ] mass: 35.453000 reduced_to: 6 - symbol: Ti # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30supercell: lattice: - [ 9.927832950000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.927832950000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.927832950000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.735539930000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.235539930000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.764460070000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.264460070000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.264460070000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.735539930000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.235539930000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.235539930000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.764460070000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.764460070000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.764460070000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.235539930000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.735539930000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.735539930000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.264460070000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.264460070000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.764460070000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235539930000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.235539930000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.735539930000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.264460070000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.764460070000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.264460070000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.735539930000000 ] mass: 35.453000 reduced_to: 6 - symbol: Ti # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 30 - symbol: Rb # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 30displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0200591500000000, -0.0000917000000000, 0.0000000000000000 ] - [ 0.0015890400000000, -0.0008717900000000, 0.0000000000000000 ] - [ 0.0016862100000000, 0.0008967600000000, 0.0000000000000000 ] - [ 0.0018221700000000, 0.0000736200000000, 0.0000000000000000 ] - [ -0.0002299100000000, -0.0000003100000000, 0.0000381800000000 ] - [ -0.0002299100000000, -0.0000003100000000, -0.0000381800000000 ] - [ -0.0000709400000000, -0.0000345400000000, 0.0000000000000000 ] - [ 0.0001661500000000, 0.0000608000000000, 0.0000000000000000 ] - [ 0.0002375100000000, -0.0000622200000000, 0.0000000000000000 ] - [ -0.0002019800000000, 0.0000376500000000, 0.0000000000000000 ] - [ -0.0022137500000000, 0.0000218200000000, 0.0000612400000000 ] - [ -0.0022137500000000, 0.0000218200000000, -0.0000612400000000 ] - [ 0.0003069600000000, -0.0000404600000000, 0.0000000000000000 ] - [ -0.0002638000000000, 0.0000622300000000, 0.0000000000000000 ] - [ -0.0001842100000000, -0.0000611400000000, 0.0000000000000000 ] - [ 0.0000865700000000, 0.0000377600000000, 0.0000000000000000 ] - [ 0.0001956100000000, 0.0000001800000000, 0.0000392800000000 ] - [ 0.0001956100000000, 0.0000001800000000, -0.0000392800000000 ] - [ 0.0006281400000000, -0.0000372400000000, 0.0000000000000000 ] - [ 0.0048140900000000, -0.0088853900000000, 0.0000000000000000 ] - [ 0.0048204100000000, 0.0087452500000000, 0.0000000000000000 ] - [ 0.0004877400000000, 0.0000383400000000, 0.0000000000000000 ] - [ 0.0001957300000000, -0.0000005300000000, 0.0000376000000000 ] - [ 0.0001957300000000, -0.0000005300000000, -0.0000376000000000 ] - [ -0.0023827200000000, -0.0000018200000000, 0.0000000000000000 ] - [ -0.0004855600000000, 0.0000036600000000, 0.0000000000000000 ] - [ 0.0005621100000000, -0.0000033500000000, 0.0000000000000000 ] - [ 0.0072872700000000, 0.0000849600000000, 0.0000000000000000 ] - [ 0.0000237000000000, -0.0001854200000000, 0.0003104400000000 ] - [ 0.0008072100000000, -0.0002626600000000, -0.0004392100000000 ] - [ 0.0007675100000000, 0.0002691600000000, 0.0003960300000000 ] - [ 0.0000308900000000, 0.0001820600000000, -0.0003102200000000 ] - [ 0.0000308900000000, 0.0001820600000000, 0.0003102200000000 ] - [ 0.0007675100000000, 0.0002691600000000, -0.0003960300000000 ] - [ 0.0008072100000000, -0.0002626600000000, 0.0004392100000000 ] - [ 0.0000237000000000, -0.0001854200000000, -0.0003104400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0845203400000000, 0.0000000000000000 ] - [ -0.0021880200000000, 0.0016398500000000, 0.0000000000000000 ] - [ 0.0021880200000000, 0.0016398500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0095958900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0016398500000000, 0.0021880200000000 ] - [ 0.0000000000000000, 0.0016398500000000, -0.0021880200000000 ] - [ 0.0000000000000000, 0.0018406600000000, 0.0000000000000000 ] - [ 0.0001869900000000, -0.0002240000000000, 0.0000000000000000 ] - [ -0.0001869900000000, -0.0002240000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005042800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0047973900000000, 0.0087069800000000 ] - [ 0.0000000000000000, 0.0047973900000000, -0.0087069800000000 ] - [ 0.0000000000000000, -0.0009442500000000, 0.0000000000000000 ] - [ 0.0001867000000000, 0.0001971400000000, 0.0000000000000000 ] - [ -0.0001867000000000, 0.0001971400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002215400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001971400000000, -0.0001867000000000 ] - [ 0.0000000000000000, 0.0001971400000000, 0.0001867000000000 ] - [ 0.0000000000000000, 0.0018406600000000, 0.0000000000000000 ] - [ -0.0087069800000000, 0.0047973900000000, 0.0000000000000000 ] - [ 0.0087069800000000, 0.0047973900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005042800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002240000000000, -0.0001869900000000 ] - [ 0.0000000000000000, -0.0002240000000000, 0.0001869900000000 ] - [ 0.0000000000000000, -0.0012563000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008991400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012563000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0484233100000000, 0.0000000000000000 ] - [ -0.0006129400000000, -0.0010667000000000, 0.0006129400000000 ] - [ -0.0012710700000000, 0.0011974600000000, 0.0012710700000000 ] - [ 0.0012710700000000, 0.0011974600000000, 0.0012710700000000 ] - [ 0.0006129400000000, -0.0010667000000000, 0.0006129400000000 ] - [ 0.0006129400000000, -0.0010667000000000, -0.0006129400000000 ] - [ 0.0012710700000000, 0.0011974600000000, -0.0012710700000000 ] - [ -0.0012710700000000, 0.0011974600000000, -0.0012710700000000 ] - [ -0.0006129400000000, -0.0010667000000000, -0.0006129400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0878735100000000, 0.0000000000000000 ] - [ 0.0020515300000000, -0.0016314900000000, 0.0000000000000000 ] - [ -0.0020515300000000, -0.0016314900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0096022600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016314900000000, -0.0020515300000000 ] - [ 0.0000000000000000, -0.0016314900000000, 0.0020515300000000 ] - [ 0.0000000000000000, -0.0019606100000000, 0.0000000000000000 ] - [ -0.0003054200000000, 0.0002273900000000, 0.0000000000000000 ] - [ 0.0003054200000000, 0.0002273900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006087000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0048322800000000, -0.0087078200000000 ] - [ 0.0000000000000000, -0.0048322800000000, 0.0087078200000000 ] - [ 0.0000000000000000, 0.0008283300000000, 0.0000000000000000 ] - [ -0.0003024300000000, -0.0002010400000000, 0.0000000000000000 ] - [ 0.0003024300000000, -0.0002010400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000939800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002010400000000, 0.0003024300000000 ] - [ 0.0000000000000000, -0.0002010400000000, -0.0003024300000000 ] - [ 0.0000000000000000, -0.0019606100000000, 0.0000000000000000 ] - [ 0.0087078200000000, -0.0048322800000000, 0.0000000000000000 ] - [ -0.0087078200000000, -0.0048322800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006087000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002273900000000, 0.0003054200000000 ] - [ 0.0000000000000000, 0.0002273900000000, -0.0003054200000000 ] - [ 0.0000000000000000, 0.0012702500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009126600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012702500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0516846400000000, 0.0000000000000000 ] - [ 0.0006176700000000, 0.0010668900000000, -0.0006176700000000 ] - [ 0.0012882400000000, -0.0011907200000000, -0.0012882400000000 ] - [ -0.0012882400000000, -0.0011907200000000, -0.0012882400000000 ] - [ -0.0006176700000000, 0.0010668900000000, -0.0006176700000000 ] - [ -0.0006176700000000, 0.0010668900000000, 0.0006176700000000 ] - [ -0.0012882400000000, -0.0011907200000000, 0.0012882400000000 ] - [ 0.0012882400000000, -0.0011907200000000, 0.0012882400000000 ] - [ 0.0006176700000000, 0.0010668900000000, 0.0006176700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023874100000000, -0.0000121700000000, 0.0000000000000000 ] - [ 0.0517346600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0483664200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023874100000000, 0.0000121700000000, 0.0000000000000000 ] - [ -0.0023874100000000, 0.0000000000000000, 0.0000121700000000 ] - [ -0.0023874100000000, 0.0000000000000000, -0.0000121700000000 ] - [ -0.0004887900000000, -0.0000315000000000, 0.0000000000000000 ] - [ 0.0008763500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009313100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004887900000000, 0.0000315000000000, 0.0000000000000000 ] - [ -0.0004887900000000, 0.0000000000000000, 0.0000315000000000 ] - [ -0.0004887900000000, 0.0000000000000000, -0.0000315000000000 ] - [ 0.0005580400000000, -0.0000301000000000, 0.0000000000000000 ] - [ -0.0013009100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012300100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005580400000000, 0.0000301000000000, 0.0000000000000000 ] - [ 0.0072862200000000, 0.0000000000000000, 0.0002909500000000 ] - [ 0.0072862200000000, 0.0000000000000000, -0.0002909500000000 ] - [ 0.0072862200000000, -0.0002909500000000, 0.0000000000000000 ] - [ -0.0013009100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012300100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0072862200000000, 0.0002909500000000, 0.0000000000000000 ] - [ 0.0005580400000000, 0.0000000000000000, 0.0000301000000000 ] - [ 0.0005580400000000, 0.0000000000000000, -0.0000301000000000 ] - [ -0.1216645300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023302800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025902700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025902700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002573500000000, 0.0031402100000000, 0.0031402100000000 ] - [ 0.0002664300000000, 0.0031227200000000, 0.0031227200000000 ] - [ 0.0002573500000000, -0.0031402100000000, -0.0031402100000000 ] - [ 0.0002664300000000, -0.0031227200000000, -0.0031227200000000 ] - [ 0.0002664300000000, -0.0031227200000000, 0.0031227200000000 ] - [ 0.0002573500000000, -0.0031402100000000, 0.0031402100000000 ] - [ 0.0002664300000000, 0.0031227200000000, -0.0031227200000000 ] - [ 0.0002573500000000, 0.0031402100000000, -0.0031402100000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000259100000000, -0.0006743400000000, 0.0003092700000000 ] - [ 0.0011299400000000, -0.0002640600000000, -0.0002640600000000 ] - [ -0.0010093400000000, -0.0001832000000000, -0.0001832000000000 ] - [ 0.0008065100000000, -0.0012203200000000, -0.0004367600000000 ] - [ 0.0008065100000000, -0.0004367600000000, -0.0012203200000000 ] - [ 0.0000259100000000, 0.0003092700000000, -0.0006743400000000 ] - [ 0.0008065100000000, 0.0012203200000000, 0.0004367600000000 ] - [ 0.0011299400000000, 0.0002640600000000, 0.0002640600000000 ] - [ -0.0010093400000000, 0.0001832000000000, 0.0001832000000000 ] - [ 0.0000259100000000, 0.0006743400000000, -0.0003092700000000 ] - [ 0.0000259100000000, -0.0003092700000000, 0.0006743400000000 ] - [ 0.0008065100000000, 0.0004367600000000, 0.0012203200000000 ] - [ 0.0000241500000000, 0.0005563000000000, 0.0003081800000000 ] - [ -0.0011240200000000, 0.0001842500000000, -0.0001842500000000 ] - [ 0.0012593400000000, 0.0002677700000000, -0.0002677700000000 ] - [ 0.0007648400000000, 0.0013390600000000, -0.0003949300000000 ] - [ 0.0000241500000000, -0.0003081800000000, -0.0005563000000000 ] - [ 0.0007648400000000, 0.0003949300000000, -0.0013390600000000 ] - [ 0.0007648400000000, -0.0013390600000000, 0.0003949300000000 ] - [ -0.0011240200000000, -0.0001842500000000, 0.0001842500000000 ] - [ 0.0012593400000000, -0.0002677700000000, 0.0002677700000000 ] - [ 0.0000241500000000, -0.0005563000000000, -0.0003081800000000 ] - [ 0.0007648400000000, -0.0003949300000000, 0.0013390600000000 ] - [ 0.0000241500000000, 0.0003081800000000, 0.0005563000000000 ] - [ 0.0002708600000000, 0.0031256400000000, 0.0031256400000000 ] - [ 0.0002708600000000, -0.0031256400000000, -0.0031256400000000 ] - [ 0.0002568800000000, -0.0031379100000000, 0.0031379100000000 ] - [ 0.0002568800000000, 0.0031379100000000, -0.0031379100000000 ] - [ -0.0105033500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005509200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005530700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024418000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010097400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010043800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010097400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010043800000000, 0.0000000000000000, 0.0000000000000000 ]