# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/125ac9a6-3e12-44cf-8579-faa2c0fda1d9/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 RuS2 / Pa-3 (205) / materials id 2030](https://mdr.nims.go.jp/datasets/7a5b54ed-a4e8-46f1-9810-b37c5a4b2701) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.573901400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.573901400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.573901400000000 ] # c points: - symbol: S # 1 coordinates: [ 0.386337370000000, 0.113662630000000, 0.886337370000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.113662630000000, 0.886337370000000, 0.386337370000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.886337370000000, 0.386337370000000, 0.113662630000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.613662630000000, 0.613662630000000, 0.613662630000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.386337370000000, 0.386337370000000, 0.386337370000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.113662630000000, 0.613662630000000, 0.886337370000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.886337370000000, 0.113662630000000, 0.613662630000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.613662630000000, 0.886337370000000, 0.113662630000000 ] mass: 32.065000 - symbol: Ru # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 - symbol: Ru # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 - symbol: Ru # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 - symbol: Ru # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reciprocal_lattice: # without 2pi - [ 0.179407551055711, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.179407551055711, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179407551055711 ] # c*unit_cell: lattice: - [ 5.573901400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.573901400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.573901400000000 ] # c points: - symbol: S # 1 coordinates: [ 0.386337370000000, 0.113662630000000, 0.886337370000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.113662630000000, 0.886337370000000, 0.386337370000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.886337370000000, 0.386337370000000, 0.113662630000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.613662630000000, 0.613662630000000, 0.613662630000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.386337370000000, 0.386337370000000, 0.386337370000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.113662630000000, 0.613662630000000, 0.886337370000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.886337370000000, 0.113662630000000, 0.613662630000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.613662630000000, 0.886337370000000, 0.113662630000000 ] mass: 32.065000 reduced_to: 8 - symbol: Ru # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 9 - symbol: Ru # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 10 - symbol: Ru # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 11 - symbol: Ru # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 12supercell: lattice: - [ 11.147802799999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.147802799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.147802799999999 ] # c points: - symbol: S # 1 coordinates: [ 0.193168685000000, 0.056831315000000, 0.443168685000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.693168685000000, 0.056831315000000, 0.443168685000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.193168685000000, 0.556831315000000, 0.443168685000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.693168685000000, 0.556831315000000, 0.443168685000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.193168685000000, 0.056831315000000, 0.943168685000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.693168685000000, 0.056831315000000, 0.943168685000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.193168685000000, 0.556831315000000, 0.943168685000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.693168685000000, 0.556831315000000, 0.943168685000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.056831315000000, 0.443168685000000, 0.193168685000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.556831315000000, 0.443168685000000, 0.193168685000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.056831315000000, 0.943168685000000, 0.193168685000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.556831315000000, 0.943168685000000, 0.193168685000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.056831315000000, 0.443168685000000, 0.693168685000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.556831315000000, 0.443168685000000, 0.693168685000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.056831315000000, 0.943168685000000, 0.693168685000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.556831315000000, 0.943168685000000, 0.693168685000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.443168685000000, 0.193168685000000, 0.056831315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.943168685000000, 0.193168685000000, 0.056831315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.443168685000000, 0.693168685000000, 0.056831315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.943168685000000, 0.693168685000000, 0.056831315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.443168685000000, 0.193168685000000, 0.556831315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.943168685000000, 0.193168685000000, 0.556831315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.443168685000000, 0.693168685000000, 0.556831315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.943168685000000, 0.693168685000000, 0.556831315000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.306831315000000, 0.306831315000000, 0.306831315000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.806831315000000, 0.306831315000000, 0.306831315000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.306831315000000, 0.806831315000000, 0.306831315000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.806831315000000, 0.806831315000000, 0.306831315000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.306831315000000, 0.306831315000000, 0.806831315000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.806831315000000, 0.306831315000000, 0.806831315000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.306831315000000, 0.806831315000000, 0.806831315000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.806831315000000, 0.806831315000000, 0.806831315000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.193168685000000, 0.193168685000000, 0.193168685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.693168685000000, 0.193168685000000, 0.193168685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.193168685000000, 0.693168685000000, 0.193168685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.693168685000000, 0.693168685000000, 0.193168685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.193168685000000, 0.193168685000000, 0.693168685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.693168685000000, 0.193168685000000, 0.693168685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.193168685000000, 0.693168685000000, 0.693168685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.693168685000000, 0.693168685000000, 0.693168685000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.056831315000000, 0.306831315000000, 0.443168685000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.556831315000000, 0.306831315000000, 0.443168685000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.056831315000000, 0.806831315000000, 0.443168685000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.556831315000000, 0.806831315000000, 0.443168685000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.056831315000000, 0.306831315000000, 0.943168685000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.556831315000000, 0.306831315000000, 0.943168685000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.056831315000000, 0.806831315000000, 0.943168685000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.556831315000000, 0.806831315000000, 0.943168685000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.443168685000000, 0.056831315000000, 0.306831315000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.943168685000000, 0.056831315000000, 0.306831315000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.443168685000000, 0.556831315000000, 0.306831315000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.943168685000000, 0.556831315000000, 0.306831315000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.443168685000000, 0.056831315000000, 0.806831315000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.943168685000000, 0.056831315000000, 0.806831315000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.443168685000000, 0.556831315000000, 0.806831315000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.943168685000000, 0.556831315000000, 0.806831315000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.306831315000000, 0.443168685000000, 0.056831315000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.806831315000000, 0.443168685000000, 0.056831315000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.306831315000000, 0.943168685000000, 0.056831315000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.806831315000000, 0.943168685000000, 0.056831315000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.306831315000000, 0.443168685000000, 0.556831315000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.806831315000000, 0.443168685000000, 0.556831315000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.306831315000000, 0.943168685000000, 0.556831315000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.806831315000000, 0.943168685000000, 0.556831315000000 ] mass: 32.065000 reduced_to: 57 - symbol: Ru # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 65 - symbol: Ru # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 73 - symbol: Ru # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 81 - symbol: Ru # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 81 - symbol: Ru # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 81 - symbol: Ru # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 81 - symbol: Ru # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 81 - symbol: Ru # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 81 - symbol: Ru # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 81 - symbol: Ru # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 81 - symbol: Ru # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 89 - symbol: Ru # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 89 - symbol: Ru # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 89 - symbol: Ru # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 89 - symbol: Ru # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 89 - symbol: Ru # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 89 - symbol: Ru # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 89 - symbol: Ru # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 89born_effective_charge:- # 1 (S) - [ 2.235164880000000, -0.220563440000000, 0.104864490000000 ] - [ -0.104864490000000, 2.235164880000000, -0.220563440000000 ] - [ 0.220563440000000, -0.104864490000000, 2.235164880000000 ]- # 2 (S) - [ 2.235164880000000, -0.220563440000000, -0.104864490000000 ] - [ -0.104864490000000, 2.235164880000000, 0.220563440000000 ] - [ -0.220563440000000, 0.104864490000000, 2.235164880000000 ]- # 3 (S) - [ 2.235164880000000, 0.220563440000000, -0.104864490000000 ] - [ 0.104864490000000, 2.235164880000000, -0.220563440000000 ] - [ -0.220563440000000, -0.104864490000000, 2.235164880000000 ]- # 4 (S) - [ 2.235164880000000, 0.220563440000000, 0.104864490000000 ] - [ 0.104864490000000, 2.235164880000000, 0.220563440000000 ] - [ 0.220563440000000, 0.104864490000000, 2.235164880000000 ]- # 5 (S) - [ 2.235164880000000, 0.220563440000000, 0.104864490000000 ] - [ 0.104864490000000, 2.235164880000000, 0.220563440000000 ] - [ 0.220563440000000, 0.104864490000000, 2.235164880000000 ]- # 6 (S) - [ 2.235164880000000, 0.220563440000000, -0.104864490000000 ] - [ 0.104864490000000, 2.235164880000000, -0.220563440000000 ] - [ -0.220563440000000, -0.104864490000000, 2.235164880000000 ]- # 7 (S) - [ 2.235164880000000, -0.220563440000000, -0.104864490000000 ] - [ -0.104864490000000, 2.235164880000000, 0.220563440000000 ] - [ -0.220563440000000, 0.104864490000000, 2.235164880000000 ]- # 8 (S) - [ 2.235164880000000, -0.220563440000000, 0.104864490000000 ] - [ -0.104864490000000, 2.235164880000000, -0.220563440000000 ] - [ 0.220563440000000, -0.104864490000000, 2.235164880000000 ]- # 9 (Ru) - [ -4.470329770000000, 0.453754360000000, -0.165514260000000 ] - [ 0.165514260000000, -4.470329770000000, 0.453754360000000 ] - [ -0.453754360000000, 0.165514260000000, -4.470329770000000 ]- # 10 (Ru) - [ -4.470329770000000, 0.453754360000000, 0.165514260000000 ] - [ 0.165514260000000, -4.470329770000000, -0.453754360000000 ] - [ 0.453754360000000, -0.165514260000000, -4.470329770000000 ]- # 11 (Ru) - [ -4.470329770000000, -0.453754360000000, 0.165514260000000 ] - [ -0.165514260000000, -4.470329770000000, 0.453754360000000 ] - [ 0.453754360000000, 0.165514260000000, -4.470329770000000 ]- # 12 (Ru) - [ -4.470329770000000, -0.453754360000000, -0.165514260000000 ] - [ -0.165514260000000, -4.470329770000000, -0.453754360000000 ] - [ -0.453754360000000, -0.165514260000000, -4.470329770000000 ]dielectric_constant: - [ 16.608457309999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 16.608457309999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 16.608457309999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1523415100000000, -0.0063154400000000, 0.0063983700000000 ] - [ -0.0015966800000000, 0.0008516700000000, -0.0009673800000000 ] - [ 0.0005732800000000, 0.0009667900000000, 0.0013368300000000 ] - [ 0.0000886400000000, 0.0004961100000000, 0.0001273700000000 ] - [ 0.0003016800000000, -0.0013345900000000, -0.0008502800000000 ] - [ 0.0000959900000000, -0.0000436300000000, -0.0004958400000000 ] - [ -0.0006475000000000, -0.0001270100000000, 0.0000444400000000 ] - [ 0.0000867900000000, 0.0000386200000000, -0.0000386300000000 ] - [ -0.0005007500000000, -0.0001396300000000, 0.0002288400000000 ] - [ 0.0003671400000000, 0.0000909200000000, -0.0000531100000000 ] - [ -0.0015465900000000, 0.0017627400000000, 0.0032618800000000 ] - [ 0.0005572400000000, 0.0000478500000000, 0.0002159700000000 ] - [ -0.0004980400000000, -0.0000889300000000, -0.0000187100000000 ] - [ 0.0003661300000000, 0.0001147700000000, 0.0002487200000000 ] - [ -0.0015624300000000, 0.0014078600000000, -0.0063454200000000 ] - [ 0.0005499300000000, 0.0000143800000000, -0.0004840000000000 ] - [ 0.0003692500000000, 0.0002317800000000, -0.0002673400000000 ] - [ 0.0003710300000000, -0.0000181400000000, 0.0005375900000000 ] - [ 0.0000430900000000, -0.0000524100000000, -0.0001382100000000 ] - [ 0.0000448900000000, 0.0002475800000000, 0.0001381900000000 ] - [ 0.0042582400000000, 0.0032621000000000, 0.0025258900000000 ] - [ 0.0041937000000000, -0.0063255800000000, -0.0032351600000000 ] - [ 0.0004370900000000, 0.0002190600000000, 0.0002733000000000 ] - [ 0.0004378400000000, -0.0004687900000000, -0.0002398400000000 ] - [ 0.0003911900000000, 0.0025003900000000, -0.0014174400000000 ] - [ 0.0005910300000000, -0.0002673100000000, 0.0000890100000000 ] - [ 0.0004007900000000, -0.0032641700000000, -0.0017688000000000 ] - [ 0.0005915500000000, 0.0005390400000000, 0.0001373100000000 ] - [ 0.0001964000000000, 0.0002714000000000, -0.0000180500000000 ] - [ 0.0003285100000000, -0.0001374100000000, -0.0001148900000000 ] - [ 0.0001978300000000, -0.0002386000000000, -0.0000527100000000 ] - [ 0.0003281600000000, 0.0001370900000000, -0.0000910700000000 ] - [ -0.0026271600000000, -0.0000503400000000, 0.0008688200000000 ] - [ 0.0003822200000000, -0.0001421200000000, -0.0000110800000000 ] - [ -0.0007708300000000, 0.0001469900000000, -0.0000760400000000 ] - [ 0.0003591200000000, 0.0001731200000000, 0.0000534600000000 ] - [ -0.0026215600000000, -0.0007533800000000, 0.0008998000000000 ] - [ 0.0003804900000000, -0.0000566800000000, -0.0004138900000000 ] - [ -0.0007689600000000, -0.0004528000000000, 0.0002293100000000 ] - [ 0.0003584400000000, 0.0000116700000000, 0.0000021200000000 ] - [ -0.0008159500000000, -0.0045978300000000, -0.0007652100000000 ] - [ 0.0007637700000000, -0.0001509900000000, -0.0004519000000000 ] - [ -0.0008105500000000, 0.0084027200000000, -0.0000469300000000 ] - [ 0.0007539900000000, 0.0003833900000000, 0.0001523400000000 ] - [ -0.0004761900000000, -0.0001608900000000, -0.0000565100000000 ] - [ 0.0002311800000000, -0.0000440900000000, 0.0000126100000000 ] - [ -0.0004758500000000, 0.0001369400000000, -0.0001394800000000 ] - [ 0.0002307800000000, -0.0001773300000000, 0.0001729400000000 ] - [ 0.0085778500000000, -0.0008571100000000, -0.0046349600000000 ] - [ 0.0084064100000000, -0.0009103800000000, 0.0083685100000000 ] - [ 0.0002848600000000, 0.0000125700000000, -0.0001613400000000 ] - [ 0.0002840000000000, 0.0004116000000000, 0.0001360200000000 ] - [ 0.0003596300000000, 0.0000787800000000, -0.0001534000000000 ] - [ 0.0003629200000000, -0.0002233600000000, 0.0003773700000000 ] - [ 0.0000251900000000, -0.0000536900000000, -0.0000448300000000 ] - [ 0.0000250500000000, -0.0000011700000000, -0.0001765000000000 ] - [ -0.0000266200000000, 0.0000199900000000, -0.0000195400000000 ] - [ 0.0002176100000000, -0.0000729200000000, 0.0000722700000000 ] - [ -0.0051286400000000, -0.0007829000000000, -0.0049287000000000 ] - [ 0.0003202000000000, 0.0000195300000000, 0.0006286600000000 ] - [ -0.0054791100000000, 0.0057690900000000, 0.0007882000000000 ] - [ 0.0002587600000000, -0.0006288100000000, -0.0000215000000000 ] - [ 0.0222325400000000, -0.0123565100000000, 0.0123641700000000 ] - [ 0.0159177700000000, 0.0049141700000000, -0.0057500900000000 ] - [ 0.0001166600000000, -0.0000692200000000, -0.0010474400000000 ] - [ -0.0010884400000000, -0.0001207400000000, 0.0007024200000000 ] - [ 0.0001190900000000, -0.0017227000000000, -0.0007060100000000 ] - [ -0.0003946100000000, 0.0003558100000000, 0.0001390000000000 ] - [ -0.0001848100000000, 0.0011066100000000, 0.0003908300000000 ] - [ -0.0002510500000000, 0.0000844300000000, 0.0001983600000000 ] - [ 0.0005676000000000, -0.0002233700000000, 0.0005913900000000 ] - [ -0.0006514900000000, 0.0005007900000000, -0.0003259100000000 ] - [ 0.0004799200000000, -0.0006096900000000, -0.0002342100000000 ] - [ -0.0003905700000000, 0.0001535300000000, -0.0000661900000000 ] - [ 0.0008294400000000, -0.0000059300000000, 0.0000203300000000 ] - [ -0.0001488300000000, 0.0001178200000000, -0.0002400700000000 ] - [ 0.0302614100000000, 0.0038071500000000, 0.0018224900000000 ] - [ -0.0005697300000000, 0.0013047400000000, 0.0003028400000000 ] - [ -0.0019217600000000, -0.0000512700000000, -0.0029869000000000 ] - [ -0.0001043800000000, 0.0005916100000000, -0.0002263100000000 ] - [ 0.0307100800000000, -0.0022683800000000, -0.0081441900000000 ] - [ -0.0008142800000000, -0.0002222700000000, -0.0012018400000000 ] - [ 0.0002644100000000, 0.0007463400000000, 0.0004821200000000 ] - [ -0.0004067400000000, -0.0003596500000000, 0.0000165900000000 ] - [ -0.0015712800000000, 0.0041725700000000, 0.0007655900000000 ] - [ 0.0001643300000000, 0.0001648500000000, -0.0003472900000000 ] - [ 0.0009458900000000, 0.0004160800000000, 0.0000238900000000 ] - [ -0.0001253200000000, -0.0000850200000000, 0.0000164900000000 ] - [ 0.0003998800000000, 0.0000045500000000, -0.0011418100000000 ] - [ -0.0004982800000000, -0.0000186000000000, 0.0019450400000000 ] - [ 0.0002057900000000, 0.0000690700000000, 0.0000967400000000 ] - [ -0.0001518500000000, -0.0002091400000000, 0.0001041700000000 ] - [ 0.0355113200000000, 0.0046713700000000, -0.0006439900000000 ] - [ 0.0105629500000000, -0.0033556700000000, 0.0032341800000000 ] - [ 0.0005021400000000, 0.0009507800000000, 0.0003328500000000 ] - [ -0.0005727400000000, -0.0022822200000000, -0.0001146900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1541957300000000, 0.0075517100000000, -0.0074690000000000 ] - [ 0.0015711900000000, -0.0008225100000000, 0.0009416500000000 ] - [ -0.0005705400000000, -0.0009426400000000, -0.0013304200000000 ] - [ -0.0000926100000000, -0.0004957300000000, -0.0001282200000000 ] - [ -0.0003028200000000, 0.0013326000000000, 0.0008228200000000 ] - [ -0.0000961200000000, 0.0000462700000000, 0.0004960700000000 ] - [ 0.0006494800000000, 0.0001289600000000, -0.0000451600000000 ] - [ -0.0000898100000000, -0.0000376400000000, 0.0000380200000000 ] - [ 0.0005056400000000, 0.0001376800000000, -0.0002323400000000 ] - [ -0.0003673700000000, -0.0000936700000000, 0.0000524400000000 ] - [ 0.0016167400000000, -0.0017644000000000, -0.0032277400000000 ] - [ -0.0005547900000000, -0.0000507500000000, -0.0002312400000000 ] - [ 0.0005080400000000, 0.0000900800000000, 0.0000181500000000 ] - [ -0.0003681100000000, -0.0001170500000000, -0.0002502100000000 ] - [ 0.0016015200000000, -0.0014476600000000, 0.0064557500000000 ] - [ -0.0005631500000000, -0.0000249100000000, 0.0004668900000000 ] - [ -0.0003744000000000, -0.0002296400000000, 0.0002683800000000 ] - [ -0.0003731900000000, 0.0000180900000000, -0.0005453000000000 ] - [ -0.0000464000000000, 0.0000531100000000, 0.0001389300000000 ] - [ -0.0000452300000000, -0.0002514300000000, -0.0001387100000000 ] - [ -0.0042407200000000, -0.0032295900000000, -0.0024754400000000 ] - [ -0.0043058100000000, 0.0064760000000000, 0.0033085500000000 ] - [ -0.0004410400000000, -0.0002273800000000, -0.0002720700000000 ] - [ -0.0004403900000000, 0.0004834100000000, 0.0002430800000000 ] - [ -0.0004140400000000, -0.0025005500000000, 0.0014379100000000 ] - [ -0.0005993900000000, 0.0002681200000000, -0.0000899500000000 ] - [ -0.0004051600000000, 0.0032790100000000, 0.0017585000000000 ] - [ -0.0005986000000000, -0.0005428700000000, -0.0001396500000000 ] - [ -0.0001947300000000, -0.0002750700000000, 0.0000211900000000 ] - [ -0.0003316300000000, 0.0001396900000000, 0.0001170100000000 ] - [ -0.0001937000000000, 0.0002449500000000, 0.0000453800000000 ] - [ -0.0003326800000000, -0.0001393100000000, 0.0000932000000000 ] - [ 0.0026249100000000, 0.0000135600000000, -0.0008341400000000 ] - [ -0.0003881200000000, 0.0001430200000000, 0.0000113700000000 ] - [ 0.0007757300000000, -0.0001515200000000, 0.0000798500000000 ] - [ -0.0003642400000000, -0.0001753400000000, -0.0000567300000000 ] - [ 0.0026300700000000, 0.0007475000000000, -0.0009456700000000 ] - [ -0.0003896800000000, 0.0000563900000000, 0.0004149500000000 ] - [ 0.0007781200000000, 0.0004484900000000, -0.0002294200000000 ] - [ -0.0003649300000000, -0.0000125600000000, -0.0000003600000000 ] - [ 0.0008674200000000, 0.0045668300000000, 0.0007366100000000 ] - [ -0.0007611900000000, 0.0001620100000000, 0.0004481900000000 ] - [ 0.0008728000000000, -0.0085462300000000, 0.0000175400000000 ] - [ -0.0007712300000000, -0.0003739500000000, -0.0001462000000000 ] - [ 0.0004837400000000, 0.0001637500000000, 0.0000566800000000 ] - [ -0.0002342500000000, 0.0000444000000000, -0.0000120000000000 ] - [ 0.0004844900000000, -0.0001363600000000, 0.0001464200000000 ] - [ -0.0002343400000000, 0.0001781000000000, -0.0001760900000000 ] - [ -0.0084525200000000, 0.0008463200000000, 0.0045324900000000 ] - [ -0.0086243700000000, 0.0009352500000000, -0.0085813100000000 ] - [ -0.0002871500000000, -0.0000099700000000, 0.0001636300000000 ] - [ -0.0002881300000000, -0.0004169300000000, -0.0001377000000000 ] - [ -0.0003694400000000, -0.0000769700000000, 0.0001597600000000 ] - [ -0.0003659300000000, 0.0002351400000000, -0.0003810800000000 ] - [ -0.0000256300000000, 0.0000564500000000, 0.0000436700000000 ] - [ -0.0000266100000000, 0.0000009200000000, 0.0001786500000000 ] - [ 0.0000268000000000, -0.0000261700000000, 0.0000219700000000 ] - [ -0.0002191000000000, 0.0000713700000000, -0.0000723400000000 ] - [ 0.0050991000000000, 0.0008263200000000, 0.0050093000000000 ] - [ -0.0003228400000000, -0.0000222600000000, -0.0006351700000000 ] - [ 0.0054356700000000, -0.0058489000000000, -0.0008212800000000 ] - [ -0.0002630200000000, 0.0006352800000000, 0.0000248200000000 ] - [ -0.0217960400000000, 0.0118671400000000, -0.0118592100000000 ] - [ -0.0162253100000000, -0.0050250800000000, 0.0058695300000000 ] - [ -0.0001174700000000, 0.0000751000000000, 0.0010703800000000 ] - [ 0.0010932500000000, 0.0001213800000000, -0.0007059900000000 ] - [ -0.0001289200000000, 0.0017447900000000, 0.0007088200000000 ] - [ 0.0004018500000000, -0.0003658600000000, -0.0001380200000000 ] - [ 0.0001829400000000, -0.0011245000000000, -0.0003933900000000 ] - [ 0.0002535100000000, -0.0000831800000000, -0.0001967000000000 ] - [ -0.0005745500000000, 0.0002235800000000, -0.0006049300000000 ] - [ 0.0006563100000000, -0.0005031600000000, 0.0003314000000000 ] - [ -0.0004803900000000, 0.0006180400000000, 0.0002314800000000 ] - [ 0.0003940500000000, -0.0001572700000000, 0.0000675500000000 ] - [ -0.0008280200000000, 0.0000115300000000, -0.0000179500000000 ] - [ 0.0001522500000000, -0.0001200800000000, 0.0002406600000000 ] - [ -0.0300617600000000, -0.0034085300000000, -0.0015623400000000 ] - [ 0.0005848300000000, -0.0013314800000000, -0.0003010900000000 ] - [ 0.0018991600000000, 0.0000763400000000, 0.0029437000000000 ] - [ 0.0001070000000000, -0.0005996100000000, 0.0002229500000000 ] - [ -0.0305685700000000, 0.0019899200000000, 0.0076953600000000 ] - [ 0.0008265200000000, 0.0002304500000000, 0.0012332200000000 ] - [ -0.0002668800000000, -0.0007469900000000, -0.0004849600000000 ] - [ 0.0004095400000000, 0.0003640800000000, -0.0000157600000000 ] - [ 0.0015664900000000, -0.0041433500000000, -0.0007857900000000 ] - [ -0.0001620800000000, -0.0001586600000000, 0.0003538600000000 ] - [ -0.0009442800000000, -0.0004205400000000, -0.0000293500000000 ] - [ 0.0001278500000000, 0.0000894500000000, -0.0000172600000000 ] - [ -0.0004133000000000, -0.0000029400000000, 0.0011524100000000 ] - [ 0.0004890900000000, 0.0000136900000000, -0.0019458900000000 ] - [ -0.0002073100000000, -0.0000700100000000, -0.0000948900000000 ] - [ 0.0001527200000000, 0.0002103400000000, -0.0001032200000000 ] - [ -0.0379800000000000, -0.0053940300000000, 0.0013521100000000 ] - [ -0.0102295200000000, 0.0033072100000000, -0.0031725700000000 ] - [ -0.0005121300000000, -0.0009590100000000, -0.0003229200000000 ] - [ 0.0005671100000000, 0.0022804000000000, 0.0001139400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001344300000000, 0.0010578700000000, 0.0000735800000000 ] - [ -0.0010908900000000, -0.0003818500000000, 0.0017182200000000 ] - [ 0.0001378400000000, -0.0007034600000000, -0.0011178500000000 ] - [ -0.0004019400000000, -0.0001986900000000, 0.0002196600000000 ] - [ -0.0001757500000000, 0.0007128100000000, 0.0001223700000000 ] - [ -0.0002570900000000, -0.0005933200000000, -0.0003601500000000 ] - [ 0.0005761300000000, -0.0001386300000000, -0.0000852200000000 ] - [ -0.0006541900000000, 0.0003282800000000, -0.0005009900000000 ] - [ 0.0303339700000000, 0.0011792800000000, -0.0022079800000000 ] - [ -0.0005782400000000, 0.0011280800000000, 0.0007489900000000 ] - [ -0.0018863700000000, -0.0031834300000000, 0.0041261700000000 ] - [ -0.0001005600000000, -0.0019404100000000, 0.0004195100000000 ] - [ 0.0004908600000000, -0.0003268600000000, -0.0002173600000000 ] - [ -0.0003923400000000, -0.0000978800000000, -0.0003639500000000 ] - [ 0.0008329200000000, 0.0001072000000000, 0.0001610700000000 ] - [ -0.0001498300000000, -0.0001032900000000, -0.0000873400000000 ] - [ -0.0008221400000000, -0.0002304700000000, 0.0009747700000000 ] - [ 0.0305123200000000, 0.0016032000000000, 0.0048405900000000 ] - [ -0.0004092100000000, -0.0000699000000000, 0.0000707700000000 ] - [ 0.0002553700000000, 0.0003073300000000, -0.0000001400000000 ] - [ 0.0001574100000000, 0.0000248600000000, -0.0022824800000000 ] - [ -0.0015994800000000, -0.0030000100000000, -0.0033415100000000 ] - [ -0.0001271100000000, -0.0002424800000000, -0.0002092600000000 ] - [ 0.0009438300000000, -0.0002295500000000, -0.0000085500000000 ] - [ 0.0106206300000000, 0.0007719100000000, 0.0000559900000000 ] - [ 0.0353892400000000, -0.0075721200000000, -0.0032356900000000 ] - [ -0.0005644100000000, -0.0003643400000000, 0.0000119900000000 ] - [ 0.0004881800000000, -0.0012152200000000, 0.0006133300000000 ] - [ -0.0004931000000000, 0.0000316500000000, -0.0006106100000000 ] - [ 0.0003898500000000, 0.0004814600000000, -0.0013148100000000 ] - [ -0.0001499000000000, 0.0000178500000000, -0.0001185500000000 ] - [ 0.0002022800000000, 0.0000163400000000, -0.0001555600000000 ] - [ 0.0381015700000000, -0.0082788600000000, -0.0039948000000000 ] - [ 0.0101759700000000, 0.0007808500000000, 0.0000723400000000 ] - [ 0.0005261600000000, -0.0012197700000000, 0.0006145300000000 ] - [ -0.0005753100000000, -0.0003376900000000, 0.0000059100000000 ] - [ 0.0004232500000000, 0.0004860900000000, -0.0013213000000000 ] - [ -0.0004937200000000, 0.0000222400000000, -0.0005813800000000 ] - [ 0.0002109800000000, 0.0000155500000000, -0.0001552800000000 ] - [ -0.0001548100000000, 0.0000160500000000, -0.0001186900000000 ] - [ 0.0307642400000000, 0.0017823400000000, 0.0052115800000000 ] - [ -0.0008183700000000, -0.0002353000000000, 0.0009350700000000 ] - [ 0.0002760700000000, 0.0002966200000000, 0.0000080400000000 ] - [ -0.0004072400000000, -0.0000636100000000, 0.0000683000000000 ] - [ -0.0015398200000000, -0.0029312400000000, -0.0033212400000000 ] - [ 0.0001689600000000, 0.0000131800000000, -0.0022800500000000 ] - [ 0.0009458600000000, -0.0002192200000000, -0.0000232000000000 ] - [ -0.0001263600000000, -0.0002380500000000, -0.0002106400000000 ] - [ -0.0005758700000000, 0.0011659600000000, 0.0007440300000000 ] - [ 0.0299872100000000, 0.0008029100000000, -0.0020496900000000 ] - [ -0.0001111700000000, -0.0019505400000000, 0.0004169500000000 ] - [ -0.0019359400000000, -0.0032229000000000, 0.0041899500000000 ] - [ -0.0003921000000000, -0.0000935000000000, -0.0003595900000000 ] - [ 0.0004694600000000, -0.0003289400000000, -0.0002350900000000 ] - [ -0.0001515100000000, -0.0001042200000000, -0.0000866300000000 ] - [ 0.0008239600000000, 0.0001218500000000, 0.0001627700000000 ] - [ -0.0010905200000000, -0.0004018000000000, 0.0017491100000000 ] - [ 0.0000991500000000, 0.0010604200000000, 0.0000709700000000 ] - [ -0.0003945900000000, -0.0001967300000000, 0.0002268100000000 ] - [ 0.0001104900000000, -0.0007043400000000, -0.0011127800000000 ] - [ -0.0002476700000000, -0.0006023600000000, -0.0003614400000000 ] - [ -0.0001921200000000, 0.0007009000000000, 0.0001188200000000 ] - [ -0.0006537200000000, 0.0003290800000000, -0.0005025400000000 ] - [ 0.0005659900000000, -0.0001389600000000, -0.0000819400000000 ] - [ -0.2184403400000000, 0.0068689500000000, -0.0068509200000000 ] - [ 0.0074035000000000, 0.0017614600000000, 0.0027058000000000 ] - [ 0.0016531800000000, -0.0027062800000000, -0.0032788700000000 ] - [ 0.0007706700000000, -0.0005022800000000, -0.0003808200000000 ] - [ 0.0010328300000000, 0.0032785900000000, -0.0017612600000000 ] - [ 0.0007851400000000, 0.0000782400000000, 0.0005022800000000 ] - [ -0.0003935100000000, 0.0003809000000000, -0.0000787300000000 ] - [ 0.0001227600000000, -0.0000639300000000, 0.0000637900000000 ] - [ 0.0017303500000000, -0.0002077200000000, -0.0004933100000000 ] - [ 0.0016991300000000, 0.0013111400000000, 0.0094810900000000 ] - [ -0.0000576500000000, 0.0001486200000000, 0.0001449700000000 ] - [ -0.0000462700000000, -0.0002406400000000, 0.0003526200000000 ] - [ 0.0017247100000000, 0.0013081400000000, 0.0095690200000000 ] - [ 0.0016929100000000, -0.0001799400000000, -0.0005179400000000 ] - [ -0.0000590600000000, -0.0002434200000000, 0.0003532500000000 ] - [ -0.0000477600000000, 0.0001336300000000, 0.0001417500000000 ] - [ 0.0019959600000000, -0.0004846900000000, -0.0003784300000000 ] - [ 0.0019905300000000, 0.0094726800000000, -0.0021000900000000 ] - [ 0.0020005200000000, 0.0095769100000000, -0.0021130200000000 ] - [ 0.0019939900000000, -0.0005263400000000, -0.0003556200000000 ] - [ -0.0001191800000000, 0.0001426700000000, 0.0006530500000000 ] - [ -0.0001096900000000, 0.0003527400000000, -0.0000019600000000 ] - [ -0.0001156900000000, 0.0003532200000000, -0.0000184700000000 ] - [ -0.0001063100000000, 0.0001444600000000, 0.0006541900000000 ] - [ -0.0042996700000000, -0.0003809900000000, -0.0012852000000000 ] - [ 0.0011941000000000, 0.0006498200000000, 0.0002394400000000 ] - [ -0.0043287800000000, -0.0021218300000000, 0.0001841200000000 ] - [ 0.0011990800000000, -0.0000086400000000, -0.0001398000000000 ] - [ -0.0043111400000000, -0.0020911500000000, 0.0002039300000000 ] - [ 0.0011896600000000, -0.0000119600000000, -0.0001425900000000 ] - [ -0.0043400500000000, -0.0003517200000000, -0.0013343200000000 ] - [ 0.0011949200000000, 0.0006571200000000, 0.0002440900000000 ]