# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a18965d-b4ea-4ed5-b899-b91116739f32/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 Tl2InGaF6 / Fm-3m (225) / materials id 989555](https://mdr.nims.go.jp/datasets/57c1a153-2037-4627-8865-27f112444cf8) ## 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, 4.429485950000000, 4.429485950000000 ] # a - [ 4.429485950000000, 0.000000000000000, 4.429485950000000 ] # b - [ 4.429485950000000, 4.429485950000000, 0.000000000000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 - symbol: In # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: F # 5 coordinates: [ 0.284456980000000, 0.715543020000000, 0.715543020000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.284456980000000, 0.284456980000000, 0.715543020000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.715543020000000, 0.715543020000000, 0.284456980000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.284456980000000, 0.715543020000000, 0.284456980000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.715543020000000, 0.284456980000000, 0.715543020000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.715543020000000, 0.284456980000000, 0.284456980000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.112879915557696, 0.112879915557696, 0.112879915557696 ] # a* - [ 0.112879915557696, -0.112879915557696, 0.112879915557696 ] # b* - [ 0.112879915557696, 0.112879915557696, -0.112879915557696 ] # c*unit_cell: lattice: - [ 8.858971900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.858971900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.858971900000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: In # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.215543020000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.784456980000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.215543020000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.284456980000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.215543020000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.784456980000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.215543020000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284456980000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.715543020000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.784456980000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.715543020000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.784456980000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.715543020000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.284456980000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.715543020000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.284456980000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.215543020000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.284456980000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.715543020000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.784456980000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.215543020000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.784456980000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.715543020000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.284456980000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 8.858971900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.858971900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.858971900000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: In # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.215543020000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.784456980000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.215543020000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.284456980000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.215543020000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.784456980000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.215543020000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284456980000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.715543020000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.784456980000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.715543020000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.784456980000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.715543020000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.284456980000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.715543020000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.284456980000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.215543020000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.284456980000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.715543020000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.784456980000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.215543020000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.784456980000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.715543020000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.284456980000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0064120000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021947900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010944700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021947900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020826300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0054836600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020826300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010928000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006416100000000, 0.0024139300000000, -0.0024139300000000 ] - [ 0.0006416100000000, -0.0024139300000000, 0.0024139300000000 ] - [ 0.0006266800000000, -0.0024311800000000, -0.0024311800000000 ] - [ 0.0006266800000000, 0.0024311800000000, 0.0024311800000000 ] - [ 0.0015918000000000, -0.0039767200000000, -0.0039767200000000 ] - [ 0.0015918000000000, 0.0039767200000000, 0.0039767200000000 ] - [ 0.0015601100000000, 0.0040042300000000, -0.0040042300000000 ] - [ 0.0015601100000000, -0.0040042300000000, 0.0040042300000000 ] - [ 0.0020717800000000, 0.0006970500000000, 0.0006970500000000 ] - [ -0.0008754100000000, 0.0016147100000000, -0.0002169300000000 ] - [ -0.0000229300000000, 0.0002468600000000, -0.0001901400000000 ] - [ -0.0008754100000000, -0.0002169300000000, 0.0016147100000000 ] - [ -0.0008357300000000, -0.0001477900000000, -0.0015954600000000 ] - [ -0.0022425700000000, 0.0003170400000000, 0.0003170400000000 ] - [ 0.0020717800000000, -0.0006970500000000, -0.0006970500000000 ] - [ -0.0000229300000000, -0.0002468600000000, 0.0001901400000000 ] - [ -0.0008754100000000, -0.0016147100000000, 0.0002169300000000 ] - [ -0.0000229300000000, 0.0001901400000000, -0.0002468600000000 ] - [ -0.0000191700000000, 0.0002679900000000, 0.0002491900000000 ] - [ -0.0022425700000000, -0.0003170400000000, -0.0003170400000000 ] - [ -0.0021721400000000, -0.0003214400000000, 0.0003214400000000 ] - [ -0.0000191700000000, -0.0002491900000000, -0.0002679900000000 ] - [ -0.0008357300000000, -0.0015954600000000, -0.0001477900000000 ] - [ -0.0008357300000000, 0.0001477900000000, 0.0015954600000000 ] - [ -0.0008754100000000, 0.0002169300000000, -0.0016147100000000 ] - [ 0.0020063600000000, -0.0006795100000000, 0.0006795100000000 ] - [ -0.0021721400000000, 0.0003214400000000, -0.0003214400000000 ] - [ -0.0008357300000000, 0.0015954600000000, 0.0001477900000000 ] - [ -0.0000191700000000, 0.0002491900000000, 0.0002679900000000 ] - [ -0.0000191700000000, -0.0002679900000000, -0.0002491900000000 ] - [ -0.0000229300000000, -0.0001901400000000, 0.0002468600000000 ] - [ 0.0020063600000000, 0.0006795100000000, -0.0006795100000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006195500000000, 0.0024331300000000, -0.0024331300000000 ] - [ 0.0006195500000000, 0.0024331300000000, 0.0024331300000000 ] - [ 0.0006195500000000, -0.0024331300000000, 0.0024331300000000 ] - [ 0.0006195500000000, -0.0024331300000000, -0.0024331300000000 ] - [ 0.0006472300000000, -0.0024127900000000, -0.0024127900000000 ] - [ 0.0006472300000000, -0.0024127900000000, 0.0024127900000000 ] - [ 0.0006472300000000, 0.0024127900000000, 0.0024127900000000 ] - [ 0.0006472300000000, 0.0024127900000000, -0.0024127900000000 ] - [ -0.0293054000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004816600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007534000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007534000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012397900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012397900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013581000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0264071700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001696000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005546400000000, 0.0000000000000000, -0.0000432500000000 ] - [ 0.0005546400000000, 0.0000000000000000, 0.0000432500000000 ] - [ 0.0001599200000000, -0.0000470200000000, 0.0000000000000000 ] - [ -0.0031090000000000, 0.0000276500000000, 0.0000000000000000 ] - [ 0.0000735800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001696000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001599200000000, 0.0000000000000000, -0.0000470200000000 ] - [ 0.0001599200000000, 0.0000000000000000, 0.0000470200000000 ] - [ 0.0005546400000000, -0.0000432500000000, 0.0000000000000000 ] - [ -0.0006228200000000, 0.0000564400000000, 0.0000000000000000 ] - [ 0.0000735800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000206400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006228200000000, 0.0000000000000000, -0.0000564400000000 ] - [ -0.0006228200000000, 0.0000000000000000, 0.0000564400000000 ] - [ -0.0006228200000000, -0.0000564400000000, 0.0000000000000000 ] - [ 0.0005546400000000, 0.0000432500000000, 0.0000000000000000 ] - [ -0.0000874300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0045256200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0031090000000000, 0.0000000000000000, -0.0000276500000000 ] - [ -0.0031090000000000, 0.0000000000000000, 0.0000276500000000 ] - [ -0.0031090000000000, -0.0000276500000000, 0.0000000000000000 ] - [ 0.0001599200000000, 0.0000470200000000, 0.0000000000000000 ] - [ 0.0050512700000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015584600000000, -0.0039968000000000, -0.0039968000000000 ] - [ 0.0015584600000000, -0.0039968000000000, 0.0039968000000000 ] - [ 0.0015584600000000, 0.0039968000000000, 0.0039968000000000 ] - [ 0.0015584600000000, 0.0039968000000000, -0.0039968000000000 ] - [ 0.0015752000000000, 0.0039818700000000, -0.0039818700000000 ] - [ 0.0015752000000000, 0.0039818700000000, 0.0039818700000000 ] - [ 0.0015752000000000, -0.0039818700000000, 0.0039818700000000 ] - [ 0.0015752000000000, -0.0039818700000000, -0.0039818700000000 ] - [ -0.0012408500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012408500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013520300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0263978600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1958139000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0029347200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024483800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024483800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0634157900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0097345600000000, 0.0000000000000000, 0.0001797200000000 ] - [ 0.0097345600000000, 0.0000000000000000, -0.0001797200000000 ] - [ 0.0097345600000000, 0.0001797200000000, 0.0000000000000000 ] - [ -0.0008392200000000, 0.0000454000000000, 0.0000000000000000 ] - [ 0.0576943800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001206800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012307200000000, 0.0000000000000000, -0.0000390300000000 ] - [ 0.0012307200000000, 0.0000000000000000, 0.0000390300000000 ] - [ 0.0012307200000000, -0.0000390300000000, 0.0000000000000000 ] - [ -0.0012784700000000, 0.0000432900000000, 0.0000000000000000 ] - [ 0.0000234100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001131500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008392200000000, 0.0000000000000000, -0.0000454000000000 ] - [ -0.0008392200000000, 0.0000000000000000, 0.0000454000000000 ] - [ -0.0012784700000000, -0.0000432900000000, 0.0000000000000000 ] - [ 0.0012307200000000, 0.0000390300000000, 0.0000000000000000 ] - [ -0.0001846400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001131500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012784700000000, 0.0000000000000000, -0.0000432900000000 ] - [ -0.0012784700000000, 0.0000000000000000, 0.0000432900000000 ] - [ -0.0008392200000000, -0.0000454000000000, 0.0000000000000000 ] - [ 0.0097345600000000, -0.0001797200000000, 0.0000000000000000 ] - [ -0.0001846400000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006909600000000, -0.0008702100000000, -0.0016091500000000 ] - [ 0.0006909600000000, -0.0008702100000000, 0.0016091500000000 ] - [ -0.0006852700000000, -0.0008459900000000, -0.0016019200000000 ] - [ -0.0006852700000000, -0.0008459900000000, 0.0016019200000000 ] - [ -0.0003214700000000, -0.0000271800000000, 0.0002492000000000 ] - [ -0.0003214700000000, -0.0000271800000000, -0.0002492000000000 ] - [ 0.0003172800000000, -0.0000163500000000, 0.0002459600000000 ] - [ 0.0003172800000000, -0.0000163500000000, -0.0002459600000000 ] - [ 0.0000031500000000, -0.0031122200000000, 0.0000000000000000 ] - [ 0.0000041700000000, 0.0005510300000000, 0.0000000000000000 ] - [ -0.0000063000000000, -0.0006253000000000, 0.0000000000000000 ] - [ -0.0000435000000000, 0.0001564800000000, 0.0000000000000000 ] - [ 0.0001367900000000, 0.0097394800000000, 0.0000000000000000 ] - [ 0.0000089100000000, -0.0012710800000000, 0.0000000000000000 ] - [ -0.0000025700000000, 0.0012378400000000, 0.0000000000000000 ] - [ -0.0000031900000000, -0.0008339100000000, 0.0000000000000000 ] - [ 0.0000406200000000, -0.0154507100000000, 0.0000000000000000 ] - [ 0.0000310600000000, -0.0025228100000000, 0.0000020500000000 ] - [ 0.0000310600000000, -0.0025228100000000, -0.0000020500000000 ] - [ 0.0090956500000000, 0.0085827300000000, 0.0000000000000000 ] - [ -0.0004433900000000, -0.0008378200000000, 0.0000000000000000 ] - [ -0.0000526900000000, -0.0005384500000000, 0.0000000000000000 ] - [ 0.0000401900000000, 0.0016881800000000, 0.0000000000000000 ] - [ -0.0000033100000000, 0.0004900300000000, -0.0000441100000000 ] - [ -0.0000033100000000, 0.0004900300000000, 0.0000441100000000 ] - [ -0.0005388900000000, -0.0000178400000000, 0.0000000000000000 ] - [ 0.0005376500000000, 0.0000522600000000, 0.0000000000000000 ] - [ -0.0000419700000000, 0.0001250900000000, 0.0000000000000000 ] - [ 0.0000451200000000, -0.0001524300000000, 0.0000000000000000 ] - [ 0.0000011300000000, -0.0001392400000000, -0.0000495900000000 ] - [ 0.0000011300000000, -0.0001392400000000, 0.0000495900000000 ] - [ -0.0005315400000000, -0.0000305300000000, 0.0000000000000000 ] - [ 0.0005303800000000, 0.0000732800000000, 0.0000000000000000 ] - [ -0.0000514600000000, -0.0009049500000000, 0.0000000000000000 ] - [ 0.0000446900000000, 0.0000501500000000, 0.0000000000000000 ] - [ 0.0000021000000000, 0.0004907400000000, -0.0000434800000000 ] - [ 0.0000021000000000, 0.0004907400000000, 0.0000434800000000 ] - [ 0.0004551300000000, -0.0009345800000000, 0.0000000000000000 ] - [ -0.0092431000000000, 0.0087135400000000, 0.0000000000000000 ] - [ -0.0000488200000000, 0.0006217700000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020411100000000, -0.0002001700000000, -0.0002001700000000 ] - [ 0.0020411100000000, -0.0002001700000000, 0.0002001700000000 ] - [ 0.0020411100000000, 0.0002001700000000, 0.0002001700000000 ] - [ 0.0020411100000000, 0.0002001700000000, -0.0002001700000000 ] - [ -0.0022093500000000, 0.0002362600000000, -0.0002362600000000 ] - [ -0.0022093500000000, 0.0002362600000000, 0.0002362600000000 ] - [ -0.0022093500000000, -0.0002362600000000, 0.0002362600000000 ] - [ -0.0022093500000000, -0.0002362600000000, -0.0002362600000000 ] - [ 0.0001128700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001128700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000268200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0050051200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0576346200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000617700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001344400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001344400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1057008700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0086157500000000, 0.0000000000000000, 0.0129996300000000 ] - [ 0.0086157500000000, 0.0000000000000000, -0.0129996300000000 ] - [ 0.0086157500000000, 0.0129996300000000, 0.0000000000000000 ] - [ -0.0008992700000000, -0.0025948300000000, 0.0000000000000000 ] - [ 0.0132414200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003850800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000153500000000, 0.0000000000000000, -0.0006699800000000 ] - [ 0.0000153500000000, 0.0000000000000000, 0.0006699800000000 ] - [ 0.0000153500000000, -0.0006699800000000, 0.0000000000000000 ] - [ 0.0000197400000000, 0.0006718200000000, 0.0000000000000000 ] - [ 0.0003626200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015358200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008992700000000, 0.0000000000000000, 0.0025948300000000 ] - [ -0.0008992700000000, 0.0000000000000000, -0.0025948300000000 ] - [ 0.0000197400000000, -0.0006718200000000, 0.0000000000000000 ] - [ 0.0000153500000000, 0.0006699800000000, 0.0000000000000000 ] - [ -0.0017773000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015358200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000197400000000, 0.0000000000000000, -0.0006718200000000 ] - [ 0.0000197400000000, 0.0000000000000000, 0.0006718200000000 ] - [ -0.0008992700000000, 0.0025948300000000, 0.0000000000000000 ] - [ 0.0086157500000000, -0.0129996300000000, 0.0000000000000000 ] - [ -0.0017773000000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020365600000000, 0.0001695700000000, 0.0001695700000000 ] - [ -0.0020365600000000, 0.0001695700000000, -0.0001695700000000 ] - [ -0.0020365600000000, -0.0001695700000000, -0.0001695700000000 ] - [ -0.0020365600000000, -0.0001695700000000, 0.0001695700000000 ] - [ 0.0022065200000000, -0.0002215700000000, 0.0002215700000000 ] - [ 0.0022065200000000, -0.0002215700000000, -0.0002215700000000 ] - [ 0.0022065200000000, 0.0002215700000000, -0.0002215700000000 ] - [ 0.0022065200000000, 0.0002215700000000, 0.0002215700000000 ] - [ -0.0001244200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001244200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000382200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0045753000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0634826100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000880200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001512600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001512600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1113601100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0086688900000000, 0.0000000000000000, -0.0133668100000000 ] - [ -0.0086688900000000, 0.0000000000000000, 0.0133668100000000 ] - [ -0.0086688900000000, -0.0133668100000000, 0.0000000000000000 ] - [ 0.0008808100000000, 0.0026982700000000, 0.0000000000000000 ] - [ -0.0132309200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004922300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000029000000000, 0.0000000000000000, 0.0005629300000000 ] - [ -0.0000029000000000, 0.0000000000000000, -0.0005629300000000 ] - [ -0.0000029000000000, 0.0005629300000000, 0.0000000000000000 ] - [ -0.0000318000000000, -0.0005654300000000, 0.0000000000000000 ] - [ -0.0004743700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014210000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008808100000000, 0.0000000000000000, -0.0026982700000000 ] - [ 0.0008808100000000, 0.0000000000000000, 0.0026982700000000 ] - [ -0.0000318000000000, 0.0005654300000000, 0.0000000000000000 ] - [ -0.0000029000000000, -0.0005629300000000, 0.0000000000000000 ] - [ 0.0016801400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014210000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000318000000000, 0.0000000000000000, 0.0005654300000000 ] - [ -0.0000318000000000, 0.0000000000000000, -0.0005654300000000 ] - [ 0.0008808100000000, -0.0026982700000000, 0.0000000000000000 ] - [ -0.0086688900000000, 0.0133668100000000, 0.0000000000000000 ] - [ 0.0016801400000000, 0.0000000000000000, 0.0000000000000000 ]