# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ca4e24c-7293-4bf8-b118-426395a1b42f/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 TiSiPt / F-43m (216) / materials id 961706](https://mdr.nims.go.jp/datasets/edf99158-629c-406f-a1f4-1b576a98d7da) ## 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: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.917852740000000, 2.917852740000000 ] # a - [ 2.917852740000000, 0.000000000000000, 2.917852740000000 ] # b - [ 2.917852740000000, 2.917852740000000, 0.000000000000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Pt # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.171358887700412, 0.171358887700412, 0.171358887700412 ] # a* - [ 0.171358887700412, -0.171358887700412, 0.171358887700412 ] # b* - [ 0.171358887700412, 0.171358887700412, -0.171358887700412 ] # c*unit_cell: lattice: - [ 5.835705480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.835705480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.835705480000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Pt # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 9supercell: lattice: - [ 11.671410959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.671410959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.671410959999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Pt # 65 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 66 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 67 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 68 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 69 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 70 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 71 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 72 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 73 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 74 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 75 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 76 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 77 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 78 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 79 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 80 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 81 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 82 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 83 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 84 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 85 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 86 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 87 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 88 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 89 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 90 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 91 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 92 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 93 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 94 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 95 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 96 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 65born_effective_charge:- # 1 (Ti) - [ 2.849329720000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.849329720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.849329720000000 ]- # 2 (Si) - [ 1.395100000000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.395100000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.395100000000000 ]- # 3 (Pt) - [ -4.244429710000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -4.244429710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.244429710000000 ]dielectric_constant: - [ 18.695345230000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 18.695345230000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 18.695345230000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1382685900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013656800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005832200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003622800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005832200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003622800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002752300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000907700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018477100000000, -0.0011265300000000, -0.0011265300000000 ] - [ 0.0004309200000000, -0.0001310800000000, -0.0001310800000000 ] - [ 0.0018288200000000, -0.0011562200000000, 0.0011562200000000 ] - [ 0.0004276900000000, -0.0001336400000000, 0.0001336400000000 ] - [ 0.0018288200000000, 0.0011562200000000, -0.0011562200000000 ] - [ 0.0004276900000000, 0.0001336400000000, -0.0001336400000000 ] - [ 0.0018477100000000, 0.0011265300000000, 0.0011265300000000 ] - [ 0.0004309200000000, 0.0001310800000000, 0.0001310800000000 ] - [ 0.0021873400000000, 0.0011597600000000, -0.0049330300000000 ] - [ 0.0022014300000000, 0.0011217500000000, 0.0048864100000000 ] - [ 0.0001757000000000, 0.0001310300000000, -0.0004985200000000 ] - [ 0.0001789700000000, 0.0001345400000000, 0.0004980400000000 ] - [ 0.0021873400000000, -0.0011597600000000, 0.0049330300000000 ] - [ 0.0022014300000000, -0.0011217500000000, -0.0048864100000000 ] - [ 0.0001757000000000, -0.0001310300000000, 0.0004985200000000 ] - [ 0.0001789700000000, -0.0001345400000000, -0.0004980400000000 ] - [ 0.0021873400000000, -0.0049330300000000, 0.0011597600000000 ] - [ 0.0022014300000000, 0.0048864100000000, 0.0011217500000000 ] - [ 0.0021873400000000, 0.0049330300000000, -0.0011597600000000 ] - [ 0.0022014300000000, -0.0048864100000000, -0.0011217500000000 ] - [ 0.0001757000000000, -0.0004985200000000, 0.0001310300000000 ] - [ 0.0001789700000000, 0.0004980400000000, 0.0001345400000000 ] - [ 0.0001757000000000, 0.0004985200000000, -0.0001310300000000 ] - [ 0.0001789700000000, -0.0004980400000000, -0.0001345400000000 ] - [ 0.0196575600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0190004700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001113200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001079400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001113200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001079400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000135600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000156200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011892900000000, -0.0025007400000000, -0.0025007400000000 ] - [ -0.0004083600000000, 0.0002551600000000, 0.0002551600000000 ] - [ -0.0004114500000000, 0.0002572200000000, -0.0002572200000000 ] - [ 0.0011863000000000, -0.0024766900000000, 0.0024766900000000 ] - [ -0.0004114500000000, -0.0002572200000000, 0.0002572200000000 ] - [ 0.0011863000000000, 0.0024766900000000, -0.0024766900000000 ] - [ 0.0011892900000000, 0.0025007400000000, 0.0025007400000000 ] - [ -0.0004083600000000, -0.0002551600000000, -0.0002551600000000 ] - [ -0.0049164700000000, 0.0028015800000000, 0.0000108500000000 ] - [ 0.0005013100000000, -0.0003402300000000, 0.0000000800000000 ] - [ 0.0001779400000000, -0.0000466300000000, -0.0000000100000000 ] - [ 0.0000295900000000, 0.0000545900000000, 0.0000003200000000 ] - [ -0.0049164700000000, -0.0028015800000000, -0.0000108500000000 ] - [ 0.0005013100000000, 0.0003402300000000, -0.0000000800000000 ] - [ 0.0001779400000000, 0.0000466300000000, 0.0000000100000000 ] - [ 0.0000295900000000, -0.0000545900000000, -0.0000003200000000 ] - [ -0.0049164700000000, 0.0000108500000000, 0.0028015800000000 ] - [ 0.0005013100000000, 0.0000000800000000, -0.0003402300000000 ] - [ -0.0049164700000000, -0.0000108500000000, -0.0028015800000000 ] - [ 0.0005013100000000, -0.0000000800000000, 0.0003402300000000 ] - [ 0.0001779400000000, -0.0000000100000000, -0.0000466300000000 ] - [ 0.0000295900000000, 0.0000003200000000, 0.0000545900000000 ] - [ 0.0001779400000000, 0.0000000100000000, 0.0000466300000000 ] - [ 0.0000295900000000, -0.0000003200000000, -0.0000545900000000 ] - [ 0.0227076800000000, -0.0137247800000000, -0.0137247800000000 ] - [ -0.0023147300000000, -0.0009485600000000, -0.0009485600000000 ] - [ 0.0008792100000000, 0.0001986100000000, 0.0003441200000000 ] - [ -0.0004783500000000, 0.0001200200000000, -0.0008302600000000 ] - [ 0.0008792100000000, 0.0003441200000000, 0.0001986100000000 ] - [ -0.0004783500000000, -0.0008302600000000, 0.0001200200000000 ] - [ -0.0001804700000000, 0.0006555200000000, 0.0006555200000000 ] - [ -0.0000880400000000, 0.0000962000000000, 0.0000962000000000 ] - [ 0.0227076800000000, 0.0137247800000000, 0.0137247800000000 ] - [ -0.0023147300000000, 0.0009485600000000, 0.0009485600000000 ] - [ 0.0008792100000000, -0.0001986100000000, -0.0003441200000000 ] - [ -0.0004783500000000, -0.0001200200000000, 0.0008302600000000 ] - [ 0.0008792100000000, -0.0003441200000000, -0.0001986100000000 ] - [ -0.0004783500000000, 0.0008302600000000, -0.0001200200000000 ] - [ -0.0001804700000000, -0.0006555200000000, -0.0006555200000000 ] - [ -0.0000880400000000, -0.0000962000000000, -0.0000962000000000 ] - [ -0.0023060200000000, 0.0009547300000000, -0.0009547300000000 ] - [ 0.0223010500000000, 0.0131715700000000, -0.0131715700000000 ] - [ -0.0004773900000000, -0.0001210300000000, -0.0008297400000000 ] - [ 0.0008570700000000, -0.0001850400000000, 0.0003391800000000 ] - [ -0.0004773900000000, 0.0008297400000000, 0.0001210300000000 ] - [ 0.0008570700000000, -0.0003391800000000, 0.0001850400000000 ] - [ -0.0000916000000000, -0.0000998000000000, 0.0000998000000000 ] - [ -0.0001868900000000, -0.0006484100000000, 0.0006484100000000 ] - [ -0.0023060200000000, -0.0009547300000000, 0.0009547300000000 ] - [ 0.0223010500000000, -0.0131715700000000, 0.0131715700000000 ] - [ -0.0004773900000000, 0.0001210300000000, 0.0008297400000000 ] - [ 0.0008570700000000, 0.0001850400000000, -0.0003391800000000 ] - [ -0.0004773900000000, -0.0008297400000000, -0.0001210300000000 ] - [ 0.0008570700000000, 0.0003391800000000, -0.0001850400000000 ] - [ -0.0000916000000000, 0.0000998000000000, -0.0000998000000000 ] - [ -0.0001868900000000, 0.0006484100000000, -0.0006484100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0190241300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0196320000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001080700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001119600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001080700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001119600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000112400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000138100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011914600000000, 0.0024882400000000, 0.0024882400000000 ] - [ -0.0004117100000000, -0.0002550600000000, -0.0002550600000000 ] - [ -0.0004104100000000, -0.0002575300000000, 0.0002575300000000 ] - [ 0.0011804800000000, 0.0024899100000000, -0.0024899100000000 ] - [ -0.0004104100000000, 0.0002575300000000, -0.0002575300000000 ] - [ 0.0011804800000000, -0.0024899100000000, 0.0024899100000000 ] - [ 0.0011914600000000, -0.0024882400000000, -0.0024882400000000 ] - [ -0.0004117100000000, 0.0002550600000000, 0.0002550600000000 ] - [ -0.0049197700000000, -0.0028015500000000, 0.0000314200000000 ] - [ 0.0005022800000000, 0.0000456400000000, 0.0000038300000000 ] - [ 0.0001767200000000, 0.0003404200000000, 0.0000020300000000 ] - [ 0.0000289100000000, -0.0000544700000000, -0.0000003100000000 ] - [ -0.0049197700000000, 0.0028015500000000, -0.0000314200000000 ] - [ 0.0005022800000000, -0.0000456400000000, -0.0000038300000000 ] - [ 0.0001767200000000, -0.0003404200000000, -0.0000020300000000 ] - [ 0.0000289100000000, 0.0000544700000000, 0.0000003100000000 ] - [ -0.0049197700000000, 0.0000314200000000, -0.0028015500000000 ] - [ 0.0005022800000000, 0.0000038300000000, 0.0000456400000000 ] - [ -0.0049197700000000, -0.0000314200000000, 0.0028015500000000 ] - [ 0.0005022800000000, -0.0000038300000000, -0.0000456400000000 ] - [ 0.0001767200000000, 0.0000020300000000, 0.0003404200000000 ] - [ 0.0000289100000000, -0.0000003100000000, -0.0000544700000000 ] - [ 0.0001767200000000, -0.0000020300000000, -0.0003404200000000 ] - [ 0.0000289100000000, 0.0000003100000000, 0.0000544700000000 ] - [ -0.0960558200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008425000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000508200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001912400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000508200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001912400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001119300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000307300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005415100000000, 0.0004616400000000, 0.0004616400000000 ] - [ 0.0001398800000000, -0.0000689200000000, -0.0000689200000000 ] - [ 0.0005423200000000, 0.0004544900000000, -0.0004544900000000 ] - [ 0.0001399700000000, -0.0000691200000000, 0.0000691200000000 ] - [ 0.0005423200000000, -0.0004544900000000, 0.0004544900000000 ] - [ 0.0001399700000000, 0.0000691200000000, -0.0000691200000000 ] - [ 0.0005415100000000, -0.0004616400000000, -0.0004616400000000 ] - [ 0.0001398800000000, 0.0000689200000000, 0.0000689200000000 ] - [ 0.0018773500000000, -0.0004502800000000, 0.0016176500000000 ] - [ 0.0018927900000000, -0.0004655400000000, -0.0016305000000000 ] - [ -0.0000642800000000, 0.0000692400000000, 0.0000147700000000 ] - [ -0.0000645400000000, 0.0000683000000000, -0.0000145500000000 ] - [ 0.0018773500000000, 0.0004502800000000, -0.0016176500000000 ] - [ 0.0018927900000000, 0.0004655400000000, 0.0016305000000000 ] - [ -0.0000642800000000, -0.0000692400000000, -0.0000147700000000 ] - [ -0.0000645400000000, -0.0000683000000000, 0.0000145500000000 ] - [ 0.0018773500000000, 0.0016176500000000, -0.0004502800000000 ] - [ 0.0018927900000000, -0.0016305000000000, -0.0004655400000000 ] - [ 0.0018773500000000, -0.0016176500000000, 0.0004502800000000 ] - [ 0.0018927900000000, 0.0016305000000000, 0.0004655400000000 ] - [ -0.0000642800000000, 0.0000147700000000, 0.0000692400000000 ] - [ -0.0000645400000000, -0.0000145500000000, 0.0000683000000000 ] - [ -0.0000642800000000, -0.0000147700000000, -0.0000692400000000 ] - [ -0.0000645400000000, 0.0000145500000000, -0.0000683000000000 ] - [ 0.0133188600000000, 0.0084490400000000, 0.0084490400000000 ] - [ -0.0008570500000000, 0.0001506000000000, 0.0001506000000000 ] - [ 0.0007320500000000, -0.0004530200000000, 0.0000023300000000 ] - [ -0.0003896100000000, -0.0001455200000000, 0.0000066800000000 ] - [ 0.0007320500000000, 0.0000023300000000, -0.0004530200000000 ] - [ -0.0003896100000000, 0.0000066800000000, -0.0001455200000000 ] - [ 0.0000834600000000, 0.0000455500000000, 0.0000455500000000 ] - [ -0.0001234400000000, -0.0000513000000000, -0.0000513000000000 ] - [ 0.0133188600000000, -0.0084490400000000, -0.0084490400000000 ] - [ -0.0008570500000000, -0.0001506000000000, -0.0001506000000000 ] - [ 0.0007320500000000, 0.0004530200000000, -0.0000023300000000 ] - [ -0.0003896100000000, 0.0001455200000000, -0.0000066800000000 ] - [ 0.0007320500000000, -0.0000023300000000, 0.0004530200000000 ] - [ -0.0003896100000000, -0.0000066800000000, 0.0001455200000000 ] - [ 0.0000834600000000, -0.0000455500000000, -0.0000455500000000 ] - [ -0.0001234400000000, 0.0000513000000000, 0.0000513000000000 ] - [ 0.0136094400000000, -0.0088674400000000, 0.0088674400000000 ] - [ -0.0008629900000000, -0.0001568600000000, 0.0001568600000000 ] - [ 0.0007373700000000, 0.0004649400000000, 0.0000014800000000 ] - [ -0.0003835500000000, 0.0001425300000000, 0.0000159200000000 ] - [ 0.0007373700000000, -0.0000014800000000, -0.0004649400000000 ] - [ -0.0003835500000000, -0.0000159200000000, -0.0001425300000000 ] - [ 0.0000877000000000, -0.0000506100000000, 0.0000506100000000 ] - [ -0.0001363000000000, 0.0000532900000000, -0.0000532900000000 ] - [ 0.0136094400000000, 0.0088674400000000, -0.0088674400000000 ] - [ -0.0008629900000000, 0.0001568600000000, -0.0001568600000000 ] - [ 0.0007373700000000, -0.0004649400000000, -0.0000014800000000 ] - [ -0.0003835500000000, -0.0001425300000000, -0.0000159200000000 ] - [ 0.0007373700000000, 0.0000014800000000, 0.0004649400000000 ] - [ -0.0003835500000000, 0.0000159200000000, 0.0001425300000000 ] - [ 0.0000877000000000, 0.0000506100000000, -0.0000506100000000 ] - [ -0.0001363000000000, -0.0000532900000000, 0.0000532900000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0222706300000000, -0.0132670300000000, -0.0132670300000000 ] - [ -0.0023204200000000, 0.0001932300000000, 0.0001932300000000 ] - [ 0.0008637500000000, -0.0009547400000000, 0.0003413000000000 ] - [ -0.0004795000000000, 0.0001245000000000, 0.0006530800000000 ] - [ 0.0008637500000000, 0.0003413000000000, -0.0009547400000000 ] - [ -0.0004795000000000, 0.0006530800000000, 0.0001245000000000 ] - [ -0.0001810400000000, -0.0008272900000000, -0.0008272900000000 ] - [ -0.0000905700000000, 0.0000979200000000, 0.0000979200000000 ] - [ 0.0222706300000000, 0.0132670300000000, 0.0132670300000000 ] - [ -0.0023204200000000, -0.0001932300000000, -0.0001932300000000 ] - [ 0.0008637500000000, 0.0009547400000000, -0.0003413000000000 ] - [ -0.0004795000000000, -0.0001245000000000, -0.0006530800000000 ] - [ 0.0008637500000000, -0.0003413000000000, 0.0009547400000000 ] - [ -0.0004795000000000, -0.0006530800000000, -0.0001245000000000 ] - [ -0.0001810400000000, 0.0008272900000000, 0.0008272900000000 ] - [ -0.0000905700000000, -0.0000979200000000, -0.0000979200000000 ] - [ 0.0227415000000000, 0.0136291000000000, -0.0136291000000000 ] - [ -0.0023045000000000, -0.0001894500000000, 0.0001894500000000 ] - [ 0.0008708800000000, 0.0009504600000000, 0.0003448100000000 ] - [ -0.0004762100000000, -0.0001204900000000, 0.0006501800000000 ] - [ 0.0008708800000000, -0.0003448100000000, -0.0009504600000000 ] - [ -0.0004762100000000, -0.0006501800000000, 0.0001204900000000 ] - [ -0.0001907700000000, 0.0008330600000000, -0.0008330600000000 ] - [ -0.0000906200000000, -0.0000963900000000, 0.0000963900000000 ] - [ 0.0227415000000000, -0.0136291000000000, 0.0136291000000000 ] - [ -0.0023045000000000, 0.0001894500000000, -0.0001894500000000 ] - [ 0.0008708800000000, -0.0009504600000000, -0.0003448100000000 ] - [ -0.0004762100000000, 0.0001204900000000, -0.0006501800000000 ] - [ 0.0008708800000000, 0.0003448100000000, 0.0009504600000000 ] - [ -0.0004762100000000, 0.0006501800000000, -0.0001204900000000 ] - [ -0.0001907700000000, -0.0008330600000000, 0.0008330600000000 ] - [ -0.0000906200000000, 0.0000963900000000, -0.0000963900000000 ] - [ 0.0136454800000000, 0.0088724400000000, 0.0088724400000000 ] - [ -0.0008582700000000, -0.0004585000000000, -0.0004585000000000 ] - [ 0.0007354200000000, 0.0001480500000000, 0.0000001400000000 ] - [ -0.0003860000000000, -0.0001415100000000, 0.0000466300000000 ] - [ 0.0007354200000000, 0.0000001400000000, 0.0001480500000000 ] - [ -0.0003860000000000, 0.0000466300000000, -0.0001415100000000 ] - [ 0.0000868800000000, 0.0000097600000000, 0.0000097600000000 ] - [ -0.0001328700000000, -0.0000493200000000, -0.0000493200000000 ] - [ 0.0136454800000000, -0.0088724400000000, -0.0088724400000000 ] - [ -0.0008582700000000, 0.0004585000000000, 0.0004585000000000 ] - [ 0.0007354200000000, -0.0001480500000000, -0.0000001400000000 ] - [ -0.0003860000000000, 0.0001415100000000, -0.0000466300000000 ] - [ 0.0007354200000000, -0.0000001400000000, -0.0001480500000000 ] - [ -0.0003860000000000, -0.0000466300000000, 0.0001415100000000 ] - [ 0.0000868800000000, -0.0000097600000000, -0.0000097600000000 ] - [ -0.0001328700000000, 0.0000493200000000, 0.0000493200000000 ] - [ 0.0132826200000000, -0.0084506400000000, 0.0084506400000000 ] - [ -0.0008568000000000, 0.0004618400000000, -0.0004618400000000 ] - [ 0.0007342300000000, -0.0001555100000000, 0.0000027700000000 ] - [ -0.0003882200000000, 0.0001453100000000, 0.0000450600000000 ] - [ 0.0007342300000000, -0.0000027700000000, 0.0001555100000000 ] - [ -0.0003882200000000, -0.0000450600000000, -0.0001453100000000 ] - [ 0.0000897700000000, -0.0000125400000000, 0.0000125400000000 ] - [ -0.0001319700000000, 0.0000500600000000, -0.0000500600000000 ] - [ 0.0132826200000000, 0.0084506400000000, -0.0084506400000000 ] - [ -0.0008568000000000, -0.0004618400000000, 0.0004618400000000 ] - [ 0.0007342300000000, 0.0001555100000000, -0.0000027700000000 ] - [ -0.0003882200000000, -0.0001453100000000, -0.0000450600000000 ] - [ 0.0007342300000000, 0.0000027700000000, -0.0001555100000000 ] - [ -0.0003882200000000, 0.0000450600000000, 0.0001453100000000 ] - [ 0.0000897700000000, 0.0000125400000000, -0.0000125400000000 ] - [ -0.0001319700000000, -0.0000500600000000, 0.0000500600000000 ] - [ -0.1448604200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0029152800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014000400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010005800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014000400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010005800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010484100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003964600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0046537200000000, -0.0016783600000000, -0.0016783600000000 ] - [ 0.0011761800000000, 0.0001317000000000, 0.0001317000000000 ] - [ -0.0046833900000000, -0.0016886300000000, 0.0016886300000000 ] - [ 0.0011603900000000, 0.0001353200000000, -0.0001353200000000 ] - [ -0.0046833900000000, 0.0016886300000000, -0.0016886300000000 ] - [ 0.0011603900000000, -0.0001353200000000, 0.0001353200000000 ] - [ -0.0046537200000000, 0.0016783600000000, 0.0016783600000000 ] - [ 0.0011761800000000, -0.0001317000000000, -0.0001317000000000 ] - [ 0.0024176200000000, 0.0016735100000000, 0.0034406200000000 ] - [ 0.0023651700000000, 0.0016927800000000, -0.0033561000000000 ] - [ 0.0003059600000000, -0.0001282600000000, 0.0004202600000000 ] - [ 0.0003066500000000, -0.0001389100000000, -0.0004283600000000 ] - [ 0.0024176200000000, -0.0016735100000000, -0.0034406200000000 ] - [ 0.0023651700000000, -0.0016927800000000, 0.0033561000000000 ] - [ 0.0003059600000000, 0.0001282600000000, -0.0004202600000000 ] - [ 0.0003066500000000, 0.0001389100000000, 0.0004283600000000 ] - [ 0.0024176200000000, 0.0034406200000000, 0.0016735100000000 ] - [ 0.0023651700000000, -0.0033561000000000, 0.0016927800000000 ] - [ 0.0024176200000000, -0.0034406200000000, -0.0016735100000000 ] - [ 0.0023651700000000, 0.0033561000000000, -0.0016927800000000 ] - [ 0.0003059600000000, 0.0004202600000000, -0.0001282600000000 ] - [ 0.0003066500000000, -0.0004283600000000, -0.0001389100000000 ] - [ 0.0003059600000000, -0.0004202600000000, 0.0001282600000000 ] - [ 0.0003066500000000, 0.0004283600000000, 0.0001389100000000 ]