# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba7bdbd5-1f38-4282-ad2d-9105247ba3c2/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 KSbF6 / Ia-3 (206) / materials id 541908](https://mdr.nims.go.jp/datasets/0428dfe9-5be0-4dae-b37f-91e5516fa3ab) ## 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: "Ia-3" number: 206 Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.139984235000000, 5.139984235000000, 5.139984235000000 ] # a - [ 5.139984235000000, -5.139984235000000, 5.139984235000000 ] # b - [ 5.139984235000000, 5.139984235000000, -5.139984235000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Sb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: F # 9 coordinates: [ 0.247116910000000, 0.668390180000000, 0.196962170000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.303037830000000, 0.971428010000000, 0.050154740000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.449845260000000, 0.421273270000000, 0.252883090000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.421273270000000, 0.252883090000000, 0.449845260000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.831609820000000, 0.078726730000000, 0.528571990000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.196962170000000, 0.247116910000000, 0.668390180000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.668390180000000, 0.196962170000000, 0.247116910000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.050154740000000, 0.303037830000000, 0.971428010000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.078726730000000, 0.528571990000000, 0.831609820000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.252883090000000, 0.449845260000000, 0.421273270000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.528571990000000, 0.831609820000000, 0.078726730000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.971428010000000, 0.050154740000000, 0.303037830000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.752883090000000, 0.331609820000000, 0.803037830000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.696962170000000, 0.028571990000000, 0.949845260000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.550154740000000, 0.578726730000000, 0.747116910000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.578726730000000, 0.747116910000000, 0.550154740000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.168390180000000, 0.921273270000000, 0.471428010000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.803037830000000, 0.752883090000000, 0.331609820000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.331609820000000, 0.803037830000000, 0.752883090000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.949845260000000, 0.696962170000000, 0.028571990000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.921273270000000, 0.471428010000000, 0.168390180000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.747116910000000, 0.550154740000000, 0.578726730000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.471428010000000, 0.168390180000000, 0.921273270000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.028571990000000, 0.949845260000000, 0.696962170000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.097276562950392, 0.097276562950392 ] # a* - [ 0.097276562950392, 0.000000000000000, 0.097276562950392 ] # b* - [ 0.097276562950392, 0.097276562950392, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.279968470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.279968470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.279968470000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Sb # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 12 - symbol: F # 17 coordinates: [ 0.309117720000000, 0.887844450000000, 0.359272460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.359272460000000, 0.690882280000000, 0.612155550000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.612155550000000, 0.640727540000000, 0.809117720000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.640727540000000, 0.809117720000000, 0.612155550000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.387844450000000, 0.140727540000000, 0.690882280000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.859272460000000, 0.809117720000000, 0.387844450000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.387844450000000, 0.859272460000000, 0.809117720000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.112155550000000, 0.859272460000000, 0.190882280000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.640727540000000, 0.190882280000000, 0.887844450000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.809117720000000, 0.612155550000000, 0.640727540000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.190882280000000, 0.887844450000000, 0.640727540000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.190882280000000, 0.112155550000000, 0.859272460000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.690882280000000, 0.112155550000000, 0.640727540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.640727540000000, 0.309117720000000, 0.387844450000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.387844450000000, 0.359272460000000, 0.190882280000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.359272460000000, 0.190882280000000, 0.387844450000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.612155550000000, 0.859272460000000, 0.309117720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.140727540000000, 0.190882280000000, 0.612155550000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.612155550000000, 0.140727540000000, 0.190882280000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.887844450000000, 0.140727540000000, 0.809117720000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.359272460000000, 0.809117720000000, 0.112155550000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.190882280000000, 0.387844450000000, 0.359272460000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.809117720000000, 0.112155550000000, 0.359272460000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.809117720000000, 0.887844450000000, 0.140727540000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.809117720000000, 0.387844450000000, 0.859272460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 42 coordinates: [ 0.859272460000000, 0.190882280000000, 0.112155550000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 43 coordinates: [ 0.112155550000000, 0.140727540000000, 0.309117720000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 44 coordinates: [ 0.140727540000000, 0.309117720000000, 0.112155550000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 45 coordinates: [ 0.887844450000000, 0.640727540000000, 0.190882280000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 46 coordinates: [ 0.359272460000000, 0.309117720000000, 0.887844450000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 47 coordinates: [ 0.887844450000000, 0.359272460000000, 0.309117720000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 48 coordinates: [ 0.612155550000000, 0.359272460000000, 0.690882280000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 49 coordinates: [ 0.140727540000000, 0.690882280000000, 0.387844450000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 50 coordinates: [ 0.309117720000000, 0.112155550000000, 0.140727540000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 51 coordinates: [ 0.690882280000000, 0.387844450000000, 0.140727540000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 52 coordinates: [ 0.690882280000000, 0.612155550000000, 0.359272460000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 53 coordinates: [ 0.190882280000000, 0.612155550000000, 0.140727540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 54 coordinates: [ 0.140727540000000, 0.809117720000000, 0.887844450000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 55 coordinates: [ 0.887844450000000, 0.859272460000000, 0.690882280000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 56 coordinates: [ 0.859272460000000, 0.690882280000000, 0.887844450000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 57 coordinates: [ 0.112155550000000, 0.359272460000000, 0.809117720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 58 coordinates: [ 0.640727540000000, 0.690882280000000, 0.112155550000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 59 coordinates: [ 0.112155550000000, 0.640727540000000, 0.690882280000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 60 coordinates: [ 0.387844450000000, 0.640727540000000, 0.309117720000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 61 coordinates: [ 0.859272460000000, 0.309117720000000, 0.612155550000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 62 coordinates: [ 0.690882280000000, 0.887844450000000, 0.859272460000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 63 coordinates: [ 0.309117720000000, 0.612155550000000, 0.859272460000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 64 coordinates: [ 0.309117720000000, 0.387844450000000, 0.640727540000000 ] mass: 18.998403 reduced_to: 40supercell: lattice: - [ 10.279968470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.279968470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.279968470000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Sb # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 12 - symbol: F # 17 coordinates: [ 0.309117720000000, 0.887844450000000, 0.359272460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.359272460000000, 0.690882280000000, 0.612155550000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.612155550000000, 0.640727540000000, 0.809117720000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.640727540000000, 0.809117720000000, 0.612155550000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.387844450000000, 0.140727540000000, 0.690882280000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.859272460000000, 0.809117720000000, 0.387844450000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.387844450000000, 0.859272460000000, 0.809117720000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.112155550000000, 0.859272460000000, 0.190882280000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.640727540000000, 0.190882280000000, 0.887844450000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.809117720000000, 0.612155550000000, 0.640727540000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.190882280000000, 0.887844450000000, 0.640727540000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.190882280000000, 0.112155550000000, 0.859272460000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.690882280000000, 0.112155550000000, 0.640727540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.640727540000000, 0.309117720000000, 0.387844450000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.387844450000000, 0.359272460000000, 0.190882280000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.359272460000000, 0.190882280000000, 0.387844450000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.612155550000000, 0.859272460000000, 0.309117720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.140727540000000, 0.190882280000000, 0.612155550000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.612155550000000, 0.140727540000000, 0.190882280000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.887844450000000, 0.140727540000000, 0.809117720000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.359272460000000, 0.809117720000000, 0.112155550000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.190882280000000, 0.387844450000000, 0.359272460000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.809117720000000, 0.112155550000000, 0.359272460000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.809117720000000, 0.887844450000000, 0.140727540000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.809117720000000, 0.387844450000000, 0.859272460000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 42 coordinates: [ 0.859272460000000, 0.190882280000000, 0.112155550000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 43 coordinates: [ 0.112155550000000, 0.140727540000000, 0.309117720000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 44 coordinates: [ 0.140727540000000, 0.309117720000000, 0.112155550000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 45 coordinates: [ 0.887844450000000, 0.640727540000000, 0.190882280000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 46 coordinates: [ 0.359272460000000, 0.309117720000000, 0.887844450000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 47 coordinates: [ 0.887844450000000, 0.359272460000000, 0.309117720000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 48 coordinates: [ 0.612155550000000, 0.359272460000000, 0.690882280000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 49 coordinates: [ 0.140727540000000, 0.690882280000000, 0.387844450000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 50 coordinates: [ 0.309117720000000, 0.112155550000000, 0.140727540000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 51 coordinates: [ 0.690882280000000, 0.387844450000000, 0.140727540000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 52 coordinates: [ 0.690882280000000, 0.612155550000000, 0.359272460000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 53 coordinates: [ 0.190882280000000, 0.612155550000000, 0.140727540000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 54 coordinates: [ 0.140727540000000, 0.809117720000000, 0.887844450000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 55 coordinates: [ 0.887844450000000, 0.859272460000000, 0.690882280000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 56 coordinates: [ 0.859272460000000, 0.690882280000000, 0.887844450000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 57 coordinates: [ 0.112155550000000, 0.359272460000000, 0.809117720000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 58 coordinates: [ 0.640727540000000, 0.690882280000000, 0.112155550000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 59 coordinates: [ 0.112155550000000, 0.640727540000000, 0.690882280000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 60 coordinates: [ 0.387844450000000, 0.640727540000000, 0.309117720000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 61 coordinates: [ 0.859272460000000, 0.309117720000000, 0.612155550000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 62 coordinates: [ 0.690882280000000, 0.887844450000000, 0.859272460000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 63 coordinates: [ 0.309117720000000, 0.612155550000000, 0.859272460000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 64 coordinates: [ 0.309117720000000, 0.387844450000000, 0.640727540000000 ] mass: 18.998403 reduced_to: 40displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0195331400000000, -0.0061446000000000, -0.0061466200000000 ] - [ -0.0008608100000000, 0.0001175800000000, 0.0001410900000000 ] - [ 0.0011353400000000, -0.0001298600000000, -0.0001174300000000 ] - [ -0.0013729800000000, -0.0000274300000000, -0.0001193800000000 ] - [ 0.0007750700000000, 0.0000520400000000, 0.0000518100000000 ] - [ 0.0030770700000000, -0.0000742000000000, -0.0000270100000000 ] - [ -0.0013792700000000, 0.0001196900000000, 0.0000741400000000 ] - [ 0.0011042600000000, 0.0001414600000000, 0.0001292700000000 ] - [ 0.0009260300000000, -0.0033512900000000, -0.0033459900000000 ] - [ 0.0022202900000000, -0.0050633900000000, 0.0044338900000000 ] - [ 0.0025227300000000, 0.0034660200000000, -0.0031947100000000 ] - [ 0.0029214100000000, 0.0033017600000000, 0.0042847600000000 ] - [ 0.0008999300000000, -0.0033694200000000, -0.0033627200000000 ] - [ 0.0022243900000000, -0.0050471200000000, 0.0044164400000000 ] - [ 0.0024940500000000, 0.0034698200000000, -0.0032076900000000 ] - [ 0.0029046300000000, 0.0033168100000000, 0.0042914400000000 ] - [ 0.0007572900000000, 0.0012326000000000, 0.0009393700000000 ] - [ 0.0012503900000000, -0.0004065700000000, -0.0020651200000000 ] - [ 0.0001191800000000, 0.0001162100000000, -0.0008340800000000 ] - [ -0.0003337000000000, 0.0001171200000000, -0.0003083300000000 ] - [ 0.0015382900000000, -0.0014263500000000, -0.0013734300000000 ] - [ 0.0001853900000000, 0.0003491600000000, 0.0005455900000000 ] - [ 0.0017647700000000, 0.0017830300000000, 0.0004949000000000 ] - [ -0.0016255700000000, 0.0012461100000000, -0.0005726900000000 ] - [ -0.0003889100000000, 0.0003025900000000, 0.0014594900000000 ] - [ 0.0000631600000000, -0.0009602700000000, -0.0001126500000000 ] - [ -0.0008795400000000, 0.0012345200000000, -0.0009508700000000 ] - [ -0.0012828800000000, -0.0016350700000000, 0.0006273900000000 ] - [ -0.0004942100000000, -0.0006315000000000, -0.0003686100000000 ] - [ -0.0000553500000000, 0.0008464700000000, -0.0002045600000000 ] - [ 0.0019539100000000, 0.0013695000000000, -0.0020233600000000 ] - [ 0.0009731700000000, -0.0011402800000000, 0.0015590700000000 ] - [ -0.0003255900000000, -0.0001176300000000, -0.0001189300000000 ] - [ -0.0011243000000000, -0.0009034600000000, -0.0013196900000000 ] - [ -0.0000965000000000, 0.0004767800000000, -0.0007576000000000 ] - [ 0.0002403500000000, -0.0000584500000000, 0.0006807300000000 ] - [ 0.0009125200000000, 0.0015564300000000, -0.0004031200000000 ] - [ -0.0011962200000000, 0.0009083000000000, 0.0011981800000000 ] - [ 0.0003752100000000, -0.0006276000000000, 0.0003558100000000 ] - [ -0.0000238500000000, 0.0002313200000000, -0.0006829100000000 ] - [ -0.0003891600000000, 0.0024448500000000, 0.0021535600000000 ] - [ -0.0003792700000000, 0.0002753200000000, -0.0007654800000000 ] - [ -0.0015025100000000, -0.0010199500000000, 0.0009221900000000 ] - [ -0.0016030500000000, 0.0000704900000000, -0.0004956400000000 ] - [ -0.0002674900000000, -0.0007655200000000, -0.0009671100000000 ] - [ 0.0020140100000000, 0.0023553400000000, 0.0009968800000000 ] - [ -0.0002918200000000, 0.0005872400000000, -0.0001829400000000 ] - [ -0.0003877600000000, 0.0009820700000000, 0.0002032500000000 ] - [ -0.0011404800000000, -0.0005355600000000, 0.0014590200000000 ] - [ 0.0006637100000000, -0.0016067400000000, -0.0005603700000000 ] - [ 0.0027949300000000, 0.0008103500000000, 0.0004998700000000 ] - [ -0.0006348900000000, -0.0010231200000000, -0.0002578400000000 ] - [ -0.0016446100000000, 0.0005654500000000, 0.0008305600000000 ] - [ -0.0016898100000000, 0.0015276800000000, 0.0011013700000000 ] - [ 0.0003628200000000, 0.0002861300000000, -0.0003286800000000 ] - [ -0.0002901600000000, -0.0011919200000000, 0.0013787200000000 ] - [ -0.0021351200000000, 0.0005479400000000, 0.0002904200000000 ] - [ 0.0007620000000000, 0.0012025600000000, -0.0008015000000000 ] - [ -0.0021605900000000, -0.0007236100000000, -0.0014360500000000 ] - [ 0.0014662400000000, -0.0003217700000000, 0.0014559900000000 ] - [ 0.0001727200000000, 0.0007211000000000, -0.0004041600000000 ] - [ -0.0005868900000000, 0.0002610000000000, 0.0007506700000000 ] - [ 0.0038840400000000, -0.0009334200000000, 0.0016581800000000 ] - [ 0.0006171300000000, 0.0008432500000000, -0.0015668000000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009002700000000, -0.0033641800000000, -0.0033698000000000 ] - [ 0.0022075600000000, 0.0032115700000000, 0.0033189200000000 ] - [ 0.0025185100000000, -0.0042846700000000, 0.0050532100000000 ] - [ 0.0029026200000000, 0.0044308800000000, -0.0034764000000000 ] - [ 0.0009259000000000, -0.0033460600000000, -0.0033549800000000 ] - [ 0.0022366000000000, 0.0031951300000000, 0.0033046200000000 ] - [ 0.0024974900000000, -0.0042961600000000, 0.0050636000000000 ] - [ 0.0029262100000000, 0.0044248100000000, -0.0034641000000000 ] - [ -0.5086167700000001, 0.0058944100000000, 0.0058365600000000 ] - [ 0.0075623000000000, -0.0003692100000000, 0.0000393700000000 ] - [ -0.0120376100000000, 0.0005578000000000, 0.0003262900000000 ] - [ -0.0043066700000000, 0.0000400600000000, 0.0005430500000000 ] - [ 0.0043474900000000, 0.0000196800000000, 0.0000199400000000 ] - [ -0.0126373700000000, -0.0003274200000000, -0.0006524600000000 ] - [ 0.0073233000000000, -0.0005434000000000, 0.0003687900000000 ] - [ 0.0344493800000000, -0.0006529800000000, -0.0005581900000000 ] - [ 0.0424856600000000, 0.0441336400000000, 0.0349117600000000 ] - [ 0.0039536600000000, -0.0010496900000000, -0.0034133300000000 ] - [ -0.0025082600000000, -0.0010061000000000, 0.0011209200000000 ] - [ -0.0024669700000000, 0.0009554300000000, -0.0020159800000000 ] - [ 0.0019232600000000, -0.0012000200000000, -0.0010602500000000 ] - [ -0.0064164200000000, 0.0002091800000000, -0.0000220400000000 ] - [ 0.0030731100000000, 0.0011713300000000, 0.0021449800000000 ] - [ 0.1189913200000000, -0.0756936900000000, 0.0399224600000000 ] - [ -0.0016920200000000, -0.0010188600000000, 0.0014350200000000 ] - [ -0.0008940900000000, -0.0005706200000000, -0.0002291600000000 ] - [ 0.0017022800000000, 0.0010944400000000, -0.0001566700000000 ] - [ 0.0004998700000000, -0.0005177700000000, 0.0001937700000000 ] - [ -0.0015868000000000, -0.0012817400000000, -0.0009678100000000 ] - [ -0.0022760200000000, 0.0012984800000000, 0.0014685200000000 ] - [ 0.0036144300000000, 0.0027747700000000, -0.0005982600000000 ] - [ 0.0025494400000000, -0.0017462500000000, 0.0014391300000000 ] - [ -0.0098336400000000, 0.0015325300000000, 0.0011197200000000 ] - [ 0.0002897400000000, -0.0004183000000000, -0.0005978400000000 ] - [ -0.0027775700000000, -0.0016489200000000, -0.0009849500000000 ] - [ -0.0001756600000000, -0.0000581500000000, 0.0001297200000000 ] - [ 0.0867504400000000, 0.0346905800000000, -0.0818651500000000 ] - [ 0.0023135000000000, -0.0004493700000000, 0.0002365100000000 ] - [ -0.0009676900000000, -0.0003397300000000, 0.0004076300000000 ] - [ -0.0047602200000000, 0.0002143300000000, 0.0000735100000000 ] - [ -0.0003309500000000, 0.0005925000000000, 0.0003487800000000 ] - [ -0.0009677800000000, 0.0000420300000000, -0.0003962200000000 ] - [ 0.0017285500000000, 0.0014562600000000, 0.0006601000000000 ] - [ 0.0012291300000000, -0.0004925400000000, -0.0004341900000000 ] - [ -0.0078888700000000, 0.0002258800000000, -0.0001309900000000 ] - [ 0.0016044700000000, 0.0008374900000000, 0.0012704800000000 ] - [ -0.0009110200000000, -0.0003310000000000, 0.0002688000000000 ] - [ -0.0020427900000000, 0.0012541300000000, -0.0011247000000000 ] - [ 0.0836821400000000, 0.0319333500000000, -0.0765047300000000 ] - [ 0.0035757700000000, -0.0023133200000000, -0.0010798900000000 ] - [ -0.0022241800000000, 0.0015385400000000, -0.0009066100000000 ] - [ -0.0060172600000000, -0.0016360600000000, 0.0013712100000000 ] - [ 0.0415447700000000, 0.0417073500000000, 0.0331539200000000 ] - [ 0.0026244200000000, 0.0002101000000000, -0.0015391100000000 ] - [ -0.0006440100000000, 0.0003040800000000, -0.0001360900000000 ] - [ -0.0011548700000000, -0.0003014000000000, -0.0001376300000000 ] - [ 0.0000512100000000, 0.0001128000000000, 0.0001948200000000 ] - [ -0.0077550500000000, -0.0010411000000000, -0.0018767800000000 ] - [ 0.0011947900000000, -0.0001458800000000, 0.0008918400000000 ] - [ 0.1255168300000000, -0.0817243000000000, 0.0437293400000000 ] - [ -0.0003800700000000, 0.0002379200000000, -0.0004333700000000 ] - [ -0.0021482400000000, 0.0012966900000000, 0.0010875700000000 ] - [ 0.0029646000000000, -0.0007778300000000, 0.0011502800000000 ] - [ 0.0017578200000000, 0.0013485400000000, -0.0011174500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001345600000000, 0.0000520200000000, 0.0000902700000000 ] - [ 0.0034075100000000, 0.0014829100000000, 0.0018439800000000 ] - [ -0.0005675000000000, 0.0007463700000000, -0.0009017500000000 ] - [ -0.0000039000000000, -0.0001276500000000, 0.0005604900000000 ] - [ -0.0010189000000000, 0.0008297100000000, 0.0009294300000000 ] - [ -0.0002536000000000, -0.0002968300000000, -0.0002779300000000 ] - [ 0.0000421800000000, 0.0003367700000000, -0.0002163600000000 ] - [ -0.0006543100000000, -0.0008097900000000, 0.0005117300000000 ] - [ 0.0421702200000000, 0.0415489000000000, 0.0330991800000000 ] - [ -0.0015987200000000, -0.0004968000000000, 0.0002113400000000 ] - [ 0.0029466800000000, -0.0004938600000000, 0.0004233800000000 ] - [ 0.0011324700000000, -0.0003599700000000, -0.0003284300000000 ] - [ -0.0009607700000000, -0.0004993100000000, -0.0003924800000000 ] - [ 0.0023337700000000, -0.0000304200000000, -0.0004151700000000 ] - [ -0.0015231600000000, 0.0004351900000000, -0.0006753300000000 ] - [ -0.0053932200000000, 0.0015307700000000, 0.0011273800000000 ] - [ -0.0494277200000000, -0.0500192200000000, -0.0408407800000000 ] - [ -0.0001525400000000, -0.0008363800000000, -0.0002718100000000 ] - [ -0.0008260100000000, -0.0007404700000000, 0.0007242000000000 ] - [ 0.0000494100000000, 0.0002088200000000, -0.0002706600000000 ] - [ 0.0003855600000000, -0.0002154700000000, -0.0002077800000000 ] - [ 0.0021244900000000, 0.0006914700000000, 0.0013065000000000 ] - [ 0.0004775100000000, 0.0004881300000000, 0.0006921900000000 ] - [ 0.0059371700000000, 0.0033156600000000, 0.0094989900000000 ] - [ -0.0005400600000000, -0.0005496500000000, 0.0009769700000000 ] - [ 0.0009633400000000, -0.0011050200000000, -0.0007273000000000 ] - [ -0.0012246700000000, 0.0009927100000000, -0.0013332800000000 ] - [ -0.0008826400000000, -0.0010839500000000, 0.0008338000000000 ] - [ -0.0000771200000000, -0.0004608700000000, -0.0001954000000000 ] - [ -0.0003789000000000, 0.0007105300000000, 0.0008134100000000 ] - [ 0.0006814200000000, 0.0007474100000000, -0.0007412400000000 ] - [ -0.0003242100000000, 0.0004557000000000, 0.0003502700000000 ] - [ 0.0024883000000000, -0.0007309200000000, -0.0004595100000000 ] - [ -0.0009394500000000, -0.0006913600000000, -0.0010571100000000 ] - [ -0.0004318100000000, -0.0002520100000000, -0.0006921800000000 ] - [ 0.0012435200000000, -0.0007781600000000, 0.0007900500000000 ] - [ -0.0030283500000000, -0.0012322400000000, -0.0043804900000000 ] - [ -0.0011149000000000, 0.0013343900000000, 0.0007693400000000 ] - [ 0.0010723400000000, -0.0009459900000000, 0.0006680700000000 ] - [ 0.0017374200000000, 0.0011406400000000, -0.0010974000000000 ] - [ 0.0007733900000000, 0.0010053800000000, 0.0007137700000000 ] - [ 0.0010162100000000, -0.0007236300000000, -0.0010776600000000 ] - [ -0.0015058600000000, -0.0017447300000000, 0.0008358800000000 ] - [ -0.0008793100000000, 0.0006933100000000, -0.0008746800000000 ] - [ 0.0018812100000000, -0.0007351900000000, -0.0006939200000000 ] - [ 0.0005305800000000, 0.0006970300000000, 0.0009973900000000 ] - [ 0.0012851900000000, 0.0008396700000000, 0.0006967800000000 ] - [ -0.0008206300000000, 0.0007179900000000, -0.0005496000000000 ] - [ 0.0035212100000000, 0.0095201900000000, 0.0005269500000000 ] - [ -0.0001393400000000, -0.0007102900000000, -0.0008141500000000 ] - [ -0.0004552000000000, 0.0010012500000000, -0.0007005700000000 ] - [ -0.0000437300000000, -0.0012473900000000, 0.0006067700000000 ] - [ -0.0012770800000000, 0.0009266500000000, 0.0008170900000000 ] - [ -0.0010263600000000, 0.0007422900000000, 0.0013093400000000 ] - [ 0.0013898800000000, 0.0007722400000000, -0.0007097400000000 ] - [ 0.0009303700000000, -0.0006738000000000, 0.0010872400000000 ] - [ -0.0010589100000000, 0.0007335100000000, 0.0006726300000000 ] - [ -0.0002420900000000, -0.0009079600000000, -0.0012541900000000 ] - [ -0.0012675200000000, -0.0007001100000000, -0.0009059800000000 ] - [ -0.0019459000000000, -0.0062615200000000, -0.0012413000000000 ] - [ 0.0009379600000000, 0.0007911900000000, -0.0010617700000000 ] - [ -0.0004128100000000, 0.0008843200000000, 0.0007422200000000 ] - [ 0.0003612900000000, -0.0009472700000000, 0.0007856300000000 ] - [ 0.0004420700000000, 0.0010351000000000, -0.0006467000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001302300000000, -0.0000552600000000, -0.0000939200000000 ] - [ -0.0032725300000000, -0.0013750900000000, -0.0017148300000000 ] - [ 0.0005652100000000, -0.0007464200000000, 0.0009026900000000 ] - [ 0.0000116900000000, 0.0001352300000000, -0.0005607200000000 ] - [ 0.0010144100000000, -0.0008297700000000, -0.0009313200000000 ] - [ 0.0002502000000000, 0.0002974800000000, 0.0002771900000000 ] - [ -0.0000361200000000, -0.0003398200000000, 0.0002226800000000 ] - [ 0.0006520500000000, 0.0008098100000000, -0.0005119700000000 ] - [ -0.0418510100000000, -0.0420626700000000, -0.0335064500000000 ] - [ 0.0015952300000000, 0.0004878000000000, -0.0002078000000000 ] - [ -0.0029429700000000, 0.0004909000000000, -0.0004124400000000 ] - [ -0.0011277600000000, 0.0003547100000000, 0.0003225400000000 ] - [ 0.0009592800000000, 0.0004914000000000, 0.0003847400000000 ] - [ -0.0023356900000000, 0.0000342600000000, 0.0004119100000000 ] - [ 0.0015214600000000, -0.0004276200000000, 0.0006655900000000 ] - [ 0.0053810900000000, -0.0015031400000000, -0.0011104200000000 ] - [ 0.0503701100000000, 0.0523727700000000, 0.0425530500000000 ] - [ 0.0014617500000000, -0.0004187900000000, -0.0015978600000000 ] - [ -0.0010440500000000, -0.0005716300000000, 0.0005320000000000 ] - [ -0.0013559700000000, 0.0010436600000000, -0.0015906800000000 ] - [ 0.0014771400000000, -0.0010902100000000, -0.0010424200000000 ] - [ -0.0008088800000000, 0.0005618000000000, 0.0005623500000000 ] - [ 0.0013887200000000, 0.0008214900000000, 0.0005649400000000 ] - [ -0.0079300200000000, -0.0020418000000000, -0.0109501900000000 ] - [ -0.0007716000000000, -0.0007038400000000, 0.0008889600000000 ] - [ 0.0002924500000000, -0.0007639900000000, -0.0005835800000000 ] - [ -0.0000289700000000, 0.0008743600000000, 0.0000223800000000 ] - [ -0.0003733300000000, -0.0007829100000000, 0.0004784400000000 ] - [ -0.0011735000000000, -0.0014011700000000, -0.0011109800000000 ] - [ -0.0009331500000000, 0.0005477300000000, 0.0010534300000000 ] - [ 0.0011878600000000, 0.0005689000000000, -0.0005150500000000 ] - [ 0.0016266000000000, -0.0017034400000000, 0.0015102000000000 ] - [ -0.0043148400000000, 0.0020285600000000, 0.0016997400000000 ] - [ -0.0003700300000000, -0.0005618800000000, -0.0008098100000000 ] - [ -0.0014370000000000, -0.0010561500000000, -0.0005648200000000 ] - [ 0.0006264100000000, -0.0005312900000000, 0.0004645900000000 ] - [ 0.0043233300000000, 0.0025106800000000, 0.0025511100000000 ] - [ -0.0001394300000000, 0.0005373400000000, 0.0005412000000000 ] - [ 0.0001844600000000, -0.0009177500000000, 0.0006416200000000 ] - [ -0.0004784000000000, 0.0007264300000000, -0.0002182400000000 ] - [ 0.0004816000000000, 0.0008645700000000, 0.0005980500000000 ] - [ 0.0002965800000000, -0.0005293700000000, -0.0007909500000000 ] - [ -0.0003618800000000, 0.0004375200000000, 0.0004164800000000 ] - [ -0.0004294600000000, 0.0005639700000000, -0.0009933600000000 ] - [ -0.0000093900000000, -0.0005798500000000, -0.0005636400000000 ] - [ 0.0007792200000000, 0.0005600600000000, 0.0008712200000000 ] - [ 0.0005846200000000, 0.0004731200000000, 0.0005574600000000 ] - [ -0.0010483700000000, 0.0005951500000000, -0.0007040600000000 ] - [ -0.0048763800000000, -0.0109278900000000, 0.0013626800000000 ] - [ 0.0013933400000000, -0.0011629600000000, -0.0004982500000000 ] - [ -0.0008016900000000, 0.0008693300000000, -0.0006123300000000 ] - [ -0.0012142200000000, -0.0006255900000000, 0.0007048600000000 ] - [ 0.0000405400000000, -0.0027709500000000, -0.0021103700000000 ] - [ -0.0002837900000000, 0.0005136000000000, 0.0005602600000000 ] - [ 0.0004814000000000, 0.0005408200000000, -0.0005440600000000 ] - [ 0.0003810200000000, -0.0005824900000000, 0.0007808100000000 ] - [ -0.0008079300000000, 0.0005788400000000, 0.0005820400000000 ] - [ -0.0010725400000000, -0.0003507600000000, -0.0006186800000000 ] - [ -0.0005971600000000, -0.0006083900000000, -0.0003473000000000 ] - [ 0.0037897800000000, 0.0049648000000000, 0.0025018100000000 ] - [ 0.0003740900000000, 0.0004660500000000, -0.0008037900000000 ] - [ -0.0008432200000000, 0.0009842000000000, 0.0005703600000000 ] - [ 0.0008956500000000, -0.0009202600000000, 0.0005283700000000 ] - [ 0.0008142500000000, 0.0008358100000000, -0.0006654800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002993600000000, -0.0006956400000000, -0.0005273300000000 ] - [ 0.0000851600000000, 0.0010541800000000, 0.0001179400000000 ] - [ 0.0000243900000000, 0.0006125800000000, -0.0001710500000000 ] - [ -0.0000887000000000, 0.0008402300000000, 0.0004405900000000 ] - [ 0.0015059600000000, 0.0005469300000000, -0.0005269000000000 ] - [ -0.0003044000000000, -0.0005723700000000, -0.0003873600000000 ] - [ 0.0006711100000000, -0.0012035900000000, 0.0011319600000000 ] - [ -0.0007010600000000, -0.0012265400000000, 0.0006237300000000 ] - [ 0.0416916800000000, 0.1200064800000000, 0.0769000100000000 ] - [ -0.0006022100000000, -0.0015744600000000, 0.0003354600000000 ] - [ 0.0013901700000000, -0.0088742700000000, 0.0024901700000000 ] - [ 0.0004153600000000, -0.0018431500000000, -0.0010807300000000 ] - [ -0.0003440200000000, -0.0011091800000000, -0.0005002800000000 ] - [ -0.0001634400000000, 0.0026674800000000, -0.0009368700000000 ] - [ -0.0003609300000000, 0.0009842800000000, -0.0005351900000000 ] - [ -0.0007077300000000, 0.0021283500000000, 0.0005018000000000 ] - [ -0.0493458400000000, -0.1350174300000000, -0.0870935500000000 ] - [ 0.0007642300000000, -0.0011954800000000, -0.0017936400000000 ] - [ -0.0010419900000000, -0.0008149200000000, 0.0007698700000000 ] - [ -0.0002942200000000, 0.0000844700000000, -0.0005802600000000 ] - [ 0.0005752100000000, -0.0000265800000000, 0.0000337500000000 ] - [ 0.0010527300000000, 0.0001751000000000, 0.0008683900000000 ] - [ 0.0008656100000000, 0.0001895400000000, 0.0009964200000000 ] - [ -0.0003280900000000, -0.0036469800000000, -0.0001811100000000 ] - [ -0.0006168700000000, -0.0005142600000000, 0.0010118300000000 ] - [ 0.0007972000000000, -0.0011573000000000, -0.0008035300000000 ] - [ -0.0006830900000000, -0.0005125700000000, 0.0005138400000000 ] - [ -0.0007773800000000, -0.0009526300000000, 0.0008254400000000 ] - [ -0.0001577600000000, -0.0003888200000000, -0.0001384300000000 ] - [ -0.0005595300000000, 0.0010787800000000, 0.0009198100000000 ] - [ 0.0014914600000000, 0.0023112600000000, -0.0010023300000000 ] - [ 0.0002733100000000, 0.0027965000000000, 0.0001797800000000 ] - [ -0.0001941600000000, -0.0006233800000000, 0.0000506900000000 ] - [ -0.0006871000000000, -0.0001244600000000, -0.0004095900000000 ] - [ -0.0004133900000000, -0.0002507500000000, -0.0007497800000000 ] - [ 0.0010069900000000, -0.0006119000000000, 0.0007544000000000 ] - [ -0.0002779100000000, -0.0021998700000000, 0.0027060500000000 ] - [ -0.0010269200000000, 0.0028481500000000, 0.0010792200000000 ] - [ 0.0006413100000000, -0.0007149300000000, 0.0004979100000000 ] - [ 0.0008344700000000, 0.0006125700000000, -0.0006895400000000 ] - [ 0.0006981000000000, 0.0011482100000000, 0.0007613000000000 ] - [ 0.0007012500000000, -0.0005194000000000, -0.0010380300000000 ] - [ -0.0017949300000000, 0.0012444000000000, -0.0000392700000000 ] - [ -0.0009874900000000, 0.0015709100000000, -0.0013544000000000 ] - [ 0.0013566100000000, -0.0008123600000000, -0.0005686400000000 ] - [ 0.0007068000000000, 0.0009749400000000, 0.0010699700000000 ] - [ 0.0010725100000000, 0.0010797400000000, 0.0006908200000000 ] - [ -0.0010156800000000, 0.0009882900000000, -0.0006714600000000 ] - [ 0.0078599300000000, 0.0062536500000000, 0.0003722400000000 ] - [ 0.0003990900000000, 0.0010293200000000, -0.0021430500000000 ] - [ -0.0006956300000000, 0.0013915800000000, -0.0008079400000000 ] - [ -0.0009398300000000, -0.0012751900000000, 0.0006681900000000 ] - [ 0.0012233100000000, 0.0019689400000000, 0.0026453600000000 ] - [ -0.0007291400000000, 0.0003774000000000, 0.0014933100000000 ] - [ 0.0009226900000000, 0.0003989400000000, -0.0005083700000000 ] - [ 0.0007677900000000, -0.0007530000000000, 0.0011005300000000 ] - [ -0.0010981000000000, 0.0010217700000000, 0.0007793200000000 ] - [ -0.0010445100000000, -0.0009601500000000, -0.0010587100000000 ] - [ -0.0010552500000000, -0.0010032400000000, -0.0009456900000000 ] - [ -0.0026355800000000, 0.0105101500000000, 0.0040592500000000 ] - [ 0.0007899100000000, 0.0009337300000000, -0.0010052200000000 ] - [ -0.0005791100000000, 0.0007638500000000, 0.0007677300000000 ] - [ 0.0006407700000000, -0.0010002300000000, 0.0009035200000000 ] - [ 0.0007275100000000, 0.0015823400000000, -0.0008123700000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003007300000000, 0.0006906200000000, 0.0005315000000000 ] - [ -0.0000371600000000, -0.0010226900000000, -0.0000779700000000 ] - [ -0.0000274900000000, -0.0006037700000000, 0.0001663000000000 ] - [ 0.0000903000000000, -0.0008303500000000, -0.0004416100000000 ] - [ -0.0015057000000000, -0.0005344900000000, 0.0005273600000000 ] - [ 0.0003043300000000, 0.0005686800000000, 0.0003892700000000 ] - [ -0.0006748800000000, 0.0011984500000000, -0.0011400800000000 ] - [ 0.0007038000000000, 0.0012254200000000, -0.0006281200000000 ] - [ -0.0441900700000000, -0.1244966200000000, -0.0815067500000000 ] - [ 0.0005964700000000, 0.0015765900000000, -0.0003318200000000 ] - [ -0.0013721000000000, 0.0088400400000000, -0.0024596300000000 ] - [ -0.0004124700000000, 0.0018416800000000, 0.0010706100000000 ] - [ 0.0003418300000000, 0.0011081500000000, 0.0004945000000000 ] - [ 0.0001559100000000, -0.0026775700000000, 0.0009554600000000 ] - [ 0.0003629400000000, -0.0009859900000000, 0.0005328900000000 ] - [ 0.0007117500000000, -0.0021454300000000, -0.0004993200000000 ] - [ 0.0530825800000000, 0.1415324600000000, 0.0929574000000000 ] - [ 0.0005493900000000, -0.0000540500000000, -0.0000804000000000 ] - [ -0.0008280500000000, -0.0004959400000000, 0.0004846800000000 ] - [ -0.0010193300000000, 0.0011709600000000, -0.0012885300000000 ] - [ 0.0012912800000000, -0.0012843300000000, -0.0012850600000000 ] - [ 0.0002564000000000, 0.0010817300000000, 0.0009974200000000 ] - [ 0.0009996800000000, 0.0011195700000000, 0.0002564000000000 ] - [ -0.0015081100000000, 0.0050271100000000, -0.0010217300000000 ] - [ -0.0006949400000000, -0.0007413300000000, 0.0008532300000000 ] - [ 0.0004568500000000, -0.0007103000000000, -0.0005073700000000 ] - [ -0.0005685600000000, 0.0023778200000000, -0.0018376400000000 ] - [ -0.0004803800000000, -0.0009176900000000, 0.0004873800000000 ] - [ -0.0010962900000000, -0.0014786200000000, -0.0011715000000000 ] - [ -0.0007505800000000, 0.0001751300000000, 0.0009466700000000 ] - [ 0.0003775600000000, -0.0009982400000000, -0.0002574800000000 ] - [ 0.0010406300000000, -0.0040070700000000, 0.0016876200000000 ] - [ -0.0016942100000000, 0.0019430200000000, 0.0012082700000000 ] - [ -0.0006236800000000, -0.0011302600000000, -0.0014541400000000 ] - [ -0.0014553900000000, -0.0010623800000000, -0.0005066100000000 ] - [ 0.0008626900000000, -0.0007003000000000, 0.0005004600000000 ] - [ 0.0016154300000000, 0.0035326600000000, -0.0045647400000000 ] - [ -0.0002321500000000, -0.0009775900000000, 0.0002328700000000 ] - [ 0.0006149400000000, -0.0011548100000000, 0.0008140500000000 ] - [ 0.0004215700000000, 0.0012539700000000, -0.0006207700000000 ] - [ 0.0005566200000000, 0.0007203400000000, 0.0005508000000000 ] - [ 0.0006112600000000, -0.0007371700000000, -0.0008313800000000 ] - [ -0.0000909200000000, -0.0025440200000000, 0.0012876800000000 ] - [ -0.0003270500000000, -0.0003131600000000, -0.0005188600000000 ] - [ 0.0005135500000000, -0.0004984400000000, -0.0006885600000000 ] - [ 0.0006022900000000, 0.0002796600000000, 0.0007970100000000 ] - [ 0.0007949500000000, 0.0002305400000000, 0.0005631400000000 ] - [ -0.0008525300000000, 0.0003214300000000, -0.0005811700000000 ] - [ -0.0093582600000000, -0.0076169100000000, 0.0015470500000000 ] - [ 0.0008548200000000, -0.0028872100000000, 0.0008059500000000 ] - [ -0.0005602000000000, 0.0004765500000000, -0.0005053900000000 ] - [ -0.0003148000000000, -0.0005874600000000, 0.0006418300000000 ] - [ -0.0024779000000000, -0.0038242100000000, -0.0039573100000000 ] - [ -0.0005837000000000, 0.0008799700000000, 0.0003767800000000 ] - [ 0.0009475500000000, 0.0009141900000000, -0.0007463200000000 ] - [ 0.0005436900000000, -0.0005030800000000, 0.0007685600000000 ] - [ -0.0007708900000000, 0.0002897000000000, 0.0004758800000000 ] - [ -0.0002662300000000, -0.0002909700000000, -0.0008087700000000 ] - [ -0.0008081300000000, -0.0003032600000000, -0.0003070000000000 ] - [ 0.0046356400000000, -0.0121067600000000, -0.0028759300000000 ] - [ 0.0005209000000000, 0.0003203400000000, -0.0008593900000000 ] - [ -0.0006773100000000, 0.0011040600000000, 0.0005441400000000 ] - [ 0.0006146300000000, -0.0008646800000000, 0.0004058800000000 ] - [ 0.0005279600000000, 0.0002863400000000, -0.0004976900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002842700000000, -0.0005926300000000, -0.0004873300000000 ] - [ 0.0011203500000000, 0.0007710900000000, 0.0014134900000000 ] - [ -0.0005430400000000, 0.0007716400000000, -0.0010365000000000 ] - [ 0.0009110800000000, 0.0011267800000000, -0.0009495500000000 ] - [ 0.0014945300000000, -0.0003288500000000, 0.0002690700000000 ] - [ -0.0002982400000000, -0.0003664600000000, -0.0004707900000000 ] - [ -0.0000943800000000, 0.0001087000000000, 0.0006047800000000 ] - [ 0.0000248300000000, -0.0000706200000000, 0.0003248500000000 ] - [ 0.0333128500000000, 0.0769976500000000, 0.0843860400000000 ] - [ -0.0002488400000000, -0.0003506100000000, 0.0009472700000000 ] - [ 0.0004206100000000, -0.0008678600000000, 0.0032900300000000 ] - [ 0.0004631600000000, -0.0009948300000000, -0.0018120800000000 ] - [ -0.0003099600000000, -0.0005981100000000, -0.0010383100000000 ] - [ 0.0005028000000000, 0.0021289100000000, -0.0070916000000000 ] - [ -0.0004327600000000, 0.0005452000000000, -0.0016225100000000 ] - [ -0.0007187800000000, 0.0005121900000000, 0.0018892300000000 ] - [ -0.0403523900000000, -0.0874217900000000, -0.0955670200000000 ] - [ 0.0004484100000000, -0.0017257000000000, 0.0009658400000000 ] - [ -0.0009801200000000, -0.0007806100000000, 0.0009865800000000 ] - [ -0.0000230300000000, 0.0001905400000000, -0.0003046300000000 ] - [ 0.0005660800000000, -0.0000202000000000, 0.0000771700000000 ] - [ 0.0007495100000000, 0.0004613900000000, 0.0004685400000000 ] - [ 0.0013307300000000, 0.0007501800000000, 0.0020931700000000 ] - [ 0.0075998700000000, 0.0025620000000000, 0.0035558100000000 ] - [ -0.0007716600000000, -0.0006894000000000, 0.0012676100000000 ] - [ 0.0006993500000000, -0.0010818000000000, -0.0005987400000000 ] - [ -0.0013139400000000, -0.0002464900000000, 0.0027250800000000 ] - [ -0.0008056800000000, -0.0011030400000000, 0.0012191500000000 ] - [ -0.0001688100000000, -0.0004145500000000, -0.0000992100000000 ] - [ -0.0005112200000000, 0.0007421000000000, 0.0006744600000000 ] - [ 0.0010076800000000, 0.0009973800000000, -0.0009969100000000 ] - [ 0.0001056400000000, 0.0007524700000000, -0.0003558700000000 ] - [ -0.0005622600000000, 0.0001142700000000, -0.0003448000000000 ] - [ -0.0007034300000000, -0.0002236200000000, -0.0005277100000000 ] - [ -0.0009723100000000, -0.0007059100000000, -0.0009115000000000 ] - [ 0.0010692600000000, -0.0007041400000000, 0.0009082600000000 ] - [ -0.0015658900000000, 0.0061803100000000, 0.0102263800000000 ] - [ -0.0007403400000000, 0.0013574600000000, 0.0004385600000000 ] - [ 0.0006405500000000, -0.0007750800000000, 0.0003312200000000 ] - [ 0.0010669100000000, 0.0009699500000000, -0.0009243700000000 ] - [ 0.0006856600000000, 0.0010403300000000, 0.0008383700000000 ] - [ 0.0007813900000000, -0.0007121400000000, -0.0010929100000000 ] - [ -0.0010398200000000, -0.0004520400000000, -0.0001792700000000 ] - [ -0.0005805100000000, 0.0007037900000000, -0.0010887700000000 ] - [ 0.0012699700000000, -0.0005841700000000, -0.0008517300000000 ] - [ 0.0007588400000000, 0.0008109700000000, 0.0013601400000000 ] - [ 0.0009898000000000, 0.0007604900000000, 0.0005044500000000 ] - [ -0.0008950200000000, 0.0007696600000000, -0.0005110300000000 ] - [ -0.0025466900000000, -0.0032754500000000, -0.0033944200000000 ] - [ 0.0007855100000000, -0.0024095700000000, -0.0011273700000000 ] - [ -0.0006739400000000, 0.0010864300000000, -0.0007865500000000 ] - [ -0.0005809400000000, -0.0009456500000000, 0.0003190300000000 ] - [ 0.0008392500000000, 0.0023712900000000, 0.0006757700000000 ] - [ -0.0009994300000000, 0.0007190200000000, 0.0025940400000000 ] - [ 0.0008385200000000, 0.0005116300000000, -0.0003504400000000 ] - [ 0.0007972000000000, -0.0007059500000000, 0.0013030900000000 ] - [ -0.0010444300000000, 0.0007961100000000, 0.0009011000000000 ] - [ -0.0011226500000000, -0.0006726000000000, -0.0012824200000000 ] - [ -0.0013219000000000, -0.0011237100000000, -0.0002133100000000 ] - [ -0.0000071500000000, 0.0016297300000000, -0.0030208700000000 ] - [ 0.0007056800000000, 0.0007507100000000, -0.0008895200000000 ] - [ -0.0007147100000000, 0.0010483300000000, 0.0011291400000000 ] - [ 0.0007562400000000, -0.0011858400000000, 0.0018031600000000 ] - [ 0.0006177500000000, 0.0010907000000000, -0.0005628400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002860400000000, 0.0005960300000000, 0.0004824700000000 ] - [ -0.0010368800000000, -0.0007144700000000, -0.0013653500000000 ] - [ 0.0005435000000000, -0.0007725700000000, 0.0010328900000000 ] - [ -0.0009147300000000, -0.0011330200000000, 0.0009434900000000 ] - [ -0.0014908300000000, 0.0003319100000000, -0.0002587500000000 ] - [ 0.0002971300000000, 0.0003682200000000, 0.0004686900000000 ] - [ 0.0000957400000000, -0.0001102700000000, -0.0005936500000000 ] - [ -0.0000302500000000, 0.0000656300000000, -0.0003168600000000 ] - [ -0.0347696000000000, -0.0803900900000000, -0.0860390400000000 ] - [ 0.0002470900000000, 0.0003481900000000, -0.0009449000000000 ] - [ -0.0004199400000000, 0.0008833900000000, -0.0032871900000000 ] - [ -0.0004586800000000, 0.0009835400000000, 0.0018058800000000 ] - [ 0.0003064700000000, 0.0005911000000000, 0.0010344700000000 ] - [ -0.0004919300000000, -0.0020988300000000, 0.0070737900000000 ] - [ 0.0004266800000000, -0.0005373300000000, 0.0016201800000000 ] - [ 0.0007217300000000, -0.0005105700000000, -0.0018950400000000 ] - [ 0.0430562800000000, 0.0925973600000000, 0.0986495100000000 ] - [ 0.0008640500000000, 0.0004531800000000, -0.0028212400000000 ] - [ -0.0008872800000000, -0.0005309100000000, 0.0002682000000000 ] - [ -0.0012844900000000, 0.0010634100000000, -0.0015602000000000 ] - [ 0.0012980100000000, -0.0012840700000000, -0.0013277900000000 ] - [ 0.0005604300000000, 0.0007927400000000, 0.0013985200000000 ] - [ 0.0005375300000000, 0.0005611300000000, -0.0008374000000000 ] - [ -0.0096171300000000, -0.0012562800000000, -0.0048441800000000 ] - [ -0.0005398900000000, -0.0005634600000000, 0.0005981400000000 ] - [ 0.0005566500000000, -0.0007882200000000, -0.0007141800000000 ] - [ 0.0000382600000000, 0.0021063300000000, -0.0039925400000000 ] - [ -0.0004518100000000, -0.0007618100000000, 0.0000941900000000 ] - [ -0.0010834300000000, -0.0014486800000000, -0.0012086600000000 ] - [ -0.0008010200000000, 0.0005147200000000, 0.0011921500000000 ] - [ 0.0008603500000000, 0.0003171800000000, -0.0002566700000000 ] - [ 0.0011996300000000, -0.0020063800000000, 0.0022138600000000 ] - [ -0.0013204100000000, 0.0012029400000000, 0.0016029300000000 ] - [ -0.0006085000000000, -0.0010275400000000, -0.0013392800000000 ] - [ -0.0009001800000000, -0.0006059300000000, -0.0003429900000000 ] - [ 0.0007994600000000, -0.0006049900000000, 0.0003462300000000 ] - [ 0.0029591200000000, -0.0050511300000000, -0.0123887800000000 ] - [ -0.0005155400000000, 0.0005138400000000, 0.0008736300000000 ] - [ 0.0006150400000000, -0.0010904600000000, 0.0009793100000000 ] - [ 0.0001866500000000, 0.0008958000000000, -0.0003832600000000 ] - [ 0.0005691100000000, 0.0008299700000000, 0.0004740700000000 ] - [ 0.0005299900000000, -0.0005412100000000, -0.0007735400000000 ] - [ -0.0008265700000000, -0.0008652100000000, 0.0014334600000000 ] - [ -0.0007288300000000, 0.0005515400000000, -0.0007759400000000 ] - [ 0.0006016700000000, -0.0007295500000000, -0.0004021100000000 ] - [ 0.0005508100000000, 0.0004462100000000, 0.0005097100000000 ] - [ 0.0008800700000000, 0.0005529300000000, 0.0007512700000000 ] - [ -0.0009737700000000, 0.0005427100000000, -0.0007425700000000 ] - [ 0.0012659300000000, 0.0020776300000000, 0.0052804500000000 ] - [ 0.0004690500000000, 0.0005452200000000, -0.0001834800000000 ] - [ -0.0005830100000000, 0.0007831000000000, -0.0005244800000000 ] - [ -0.0006773500000000, -0.0009204200000000, 0.0009926900000000 ] - [ -0.0020897300000000, -0.0042283700000000, -0.0019683000000000 ] - [ -0.0003185900000000, 0.0005365500000000, -0.0007196900000000 ] - [ 0.0010306400000000, 0.0008013900000000, -0.0009042200000000 ] - [ 0.0005136600000000, -0.0005506000000000, 0.0005661300000000 ] - [ -0.0008248000000000, 0.0005169600000000, 0.0003542000000000 ] - [ -0.0001862700000000, -0.0005811800000000, -0.0005799900000000 ] - [ -0.0005514400000000, -0.0001927100000000, -0.0010435100000000 ] - [ 0.0018852000000000, -0.0028956400000000, 0.0043286400000000 ] - [ 0.0006066500000000, 0.0005070900000000, -0.0009768700000000 ] - [ -0.0005401200000000, 0.0008203800000000, 0.0001831400000000 ] - [ 0.0004985000000000, -0.0006867300000000, -0.0004894900000000 ] - [ 0.0006379600000000, 0.0007803000000000, -0.0007501700000000 ]