# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/678bd331-6c22-458e-8897-79952f46f603/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 ZrSnPt / F-43m (216) / materials id 961713](https://mdr.nims.go.jp/datasets/84f1fd87-479c-43ae-a180-517745d679d0) ## 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, 3.163240650000000, 3.163240650000000 ] # a - [ 3.163240650000000, 0.000000000000000, 3.163240650000000 ] # b - [ 3.163240650000000, 3.163240650000000, 0.000000000000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 91.224000 - symbol: Sn # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 - symbol: Pt # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.158065748175056, 0.158065748175056, 0.158065748175056 ] # a* - [ 0.158065748175056, -0.158065748175056, 0.158065748175056 ] # b* - [ 0.158065748175056, 0.158065748175056, -0.158065748175056 ] # c*unit_cell: lattice: - [ 6.326481300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.326481300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.326481300000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Pt # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 9supercell: lattice: - [ 12.652962600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.652962600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.652962600000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 5 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 6 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 7 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 8 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 9 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 10 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 11 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 13 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 14 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 15 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 16 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 17 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 18 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 19 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 20 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 21 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 22 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 23 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 24 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 25 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 26 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 27 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 28 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 29 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 30 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 31 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 32 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Sn # 33 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 38 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 39 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 40 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 41 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 42 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 43 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 44 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 45 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 46 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 47 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 48 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 49 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 50 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 51 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 52 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 53 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 54 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 55 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 56 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 57 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 58 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 59 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 60 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 61 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 62 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 63 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 64 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Pt # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65 - symbol: Pt # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 65born_effective_charge:- # 1 (Zr) - [ 2.486217430000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.486217430000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.486217430000000 ]- # 2 (Sn) - [ 1.358730180000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.358730180000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.358730180000000 ]- # 3 (Pt) - [ -3.844947610000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.844947610000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.844947610000000 ]dielectric_constant: - [ 17.806244450000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 17.806244450000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 17.806244450000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1215706200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007507500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006570800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001807400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006570800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001807400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003199200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000286200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012923100000000, -0.0012422300000000, -0.0012422300000000 ] - [ 0.0001630300000000, -0.0001585700000000, -0.0001585700000000 ] - [ 0.0013038400000000, -0.0012217700000000, 0.0012217700000000 ] - [ 0.0001639500000000, -0.0001564400000000, 0.0001564400000000 ] - [ 0.0013038400000000, 0.0012217700000000, -0.0012217700000000 ] - [ 0.0001639500000000, 0.0001564400000000, -0.0001564400000000 ] - [ 0.0012923100000000, 0.0012422300000000, 0.0012422300000000 ] - [ 0.0001630300000000, 0.0001585700000000, 0.0001585700000000 ] - [ 0.0017612500000000, 0.0012160500000000, -0.0043325300000000 ] - [ 0.0017508200000000, 0.0012479600000000, 0.0043687700000000 ] - [ 0.0002075400000000, 0.0001568300000000, -0.0003274300000000 ] - [ 0.0002044300000000, 0.0001584000000000, 0.0003292000000000 ] - [ 0.0017612500000000, -0.0012160500000000, 0.0043325300000000 ] - [ 0.0017508200000000, -0.0012479600000000, -0.0043687700000000 ] - [ 0.0002075400000000, -0.0001568300000000, 0.0003274300000000 ] - [ 0.0002044300000000, -0.0001584000000000, -0.0003292000000000 ] - [ 0.0017612500000000, -0.0043325300000000, 0.0012160500000000 ] - [ 0.0017508200000000, 0.0043687700000000, 0.0012479600000000 ] - [ 0.0017612500000000, 0.0043325300000000, -0.0012160500000000 ] - [ 0.0017508200000000, -0.0043687700000000, -0.0012479600000000 ] - [ 0.0002075400000000, -0.0003274300000000, 0.0001568300000000 ] - [ 0.0002044300000000, 0.0003292000000000, 0.0001584000000000 ] - [ 0.0002075400000000, 0.0003274300000000, -0.0001568300000000 ] - [ 0.0002044300000000, -0.0003292000000000, -0.0001584000000000 ] - [ 0.0242169300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0249609100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000279900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000294400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000279900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000294400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000197800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000183300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011849800000000, -0.0016912400000000, -0.0016912400000000 ] - [ -0.0003220100000000, 0.0001897500000000, 0.0001897500000000 ] - [ -0.0003218100000000, 0.0001882600000000, -0.0001882600000000 ] - [ 0.0011907900000000, -0.0017100200000000, 0.0017100200000000 ] - [ -0.0003218100000000, -0.0001882600000000, 0.0001882600000000 ] - [ 0.0011907900000000, 0.0017100200000000, -0.0017100200000000 ] - [ 0.0011849800000000, 0.0016912400000000, 0.0016912400000000 ] - [ -0.0003220100000000, -0.0001897500000000, -0.0001897500000000 ] - [ -0.0042468400000000, 0.0025541200000000, -0.0000262900000000 ] - [ 0.0003120800000000, -0.0004141600000000, 0.0000000100000000 ] - [ 0.0001020500000000, -0.0000758500000000, 0.0000000000000000 ] - [ 0.0000291900000000, 0.0000530700000000, 0.0000008600000000 ] - [ -0.0042468400000000, -0.0025541200000000, 0.0000262900000000 ] - [ 0.0003120800000000, 0.0004141600000000, -0.0000000100000000 ] - [ 0.0001020500000000, 0.0000758500000000, 0.0000000000000000 ] - [ 0.0000291900000000, -0.0000530700000000, -0.0000008600000000 ] - [ -0.0042468400000000, -0.0000262900000000, 0.0025541200000000 ] - [ 0.0003120800000000, 0.0000000100000000, -0.0004141600000000 ] - [ -0.0042468400000000, 0.0000262900000000, -0.0025541200000000 ] - [ 0.0003120800000000, -0.0000000100000000, 0.0004141600000000 ] - [ 0.0001020500000000, 0.0000000000000000, -0.0000758500000000 ] - [ 0.0000291900000000, 0.0000008600000000, 0.0000530700000000 ] - [ 0.0001020500000000, 0.0000000000000000, 0.0000758500000000 ] - [ 0.0000291900000000, -0.0000008600000000, -0.0000530700000000 ] - [ 0.0162335200000000, -0.0079189200000000, -0.0079189200000000 ] - [ -0.0018345100000000, -0.0008639300000000, -0.0008639300000000 ] - [ 0.0007076100000000, 0.0000896900000000, 0.0003767300000000 ] - [ -0.0002995900000000, 0.0000030700000000, -0.0005416500000000 ] - [ 0.0007076100000000, 0.0003767300000000, 0.0000896900000000 ] - [ -0.0002995900000000, -0.0005416500000000, 0.0000030700000000 ] - [ -0.0001436300000000, 0.0003890000000000, 0.0003890000000000 ] - [ -0.0000806600000000, 0.0000590500000000, 0.0000590500000000 ] - [ 0.0162335200000000, 0.0079189200000000, 0.0079189200000000 ] - [ -0.0018345100000000, 0.0008639300000000, 0.0008639300000000 ] - [ 0.0007076100000000, -0.0000896900000000, -0.0003767300000000 ] - [ -0.0002995900000000, -0.0000030700000000, 0.0005416500000000 ] - [ 0.0007076100000000, -0.0003767300000000, -0.0000896900000000 ] - [ -0.0002995900000000, 0.0005416500000000, -0.0000030700000000 ] - [ -0.0001436300000000, -0.0003890000000000, -0.0003890000000000 ] - [ -0.0000806600000000, -0.0000590500000000, -0.0000590500000000 ] - [ -0.0018454000000000, 0.0008610700000000, -0.0008610700000000 ] - [ 0.0165750600000000, 0.0083299600000000, -0.0083299600000000 ] - [ -0.0003022100000000, -0.0000043600000000, -0.0005420800000000 ] - [ 0.0007227800000000, -0.0000984000000000, 0.0003785800000000 ] - [ -0.0003022100000000, 0.0005420800000000, 0.0000043600000000 ] - [ 0.0007227800000000, -0.0003785800000000, 0.0000984000000000 ] - [ -0.0000813800000000, -0.0000592700000000, 0.0000592700000000 ] - [ -0.0001423500000000, -0.0003935100000000, 0.0003935100000000 ] - [ -0.0018454000000000, -0.0008610700000000, 0.0008610700000000 ] - [ 0.0165750600000000, -0.0083299600000000, 0.0083299600000000 ] - [ -0.0003022100000000, 0.0000043600000000, 0.0005420800000000 ] - [ 0.0007227800000000, 0.0000984000000000, -0.0003785800000000 ] - [ -0.0003022100000000, -0.0005420800000000, -0.0000043600000000 ] - [ 0.0007227800000000, 0.0003785800000000, -0.0000984000000000 ] - [ -0.0000813800000000, 0.0000592700000000, -0.0000592700000000 ] - [ -0.0001423500000000, 0.0003935100000000, -0.0003935100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0249451500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0242388200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000304500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000298800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000304500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000298800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000171600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000176000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011872800000000, 0.0017043800000000, 0.0017043800000000 ] - [ -0.0003189600000000, -0.0001907400000000, -0.0001907400000000 ] - [ -0.0003247200000000, -0.0001886600000000, 0.0001886600000000 ] - [ 0.0011904000000000, 0.0017000200000000, -0.0017000200000000 ] - [ -0.0003247200000000, 0.0001886600000000, -0.0001886600000000 ] - [ 0.0011904000000000, -0.0017000200000000, 0.0017000200000000 ] - [ 0.0011872800000000, -0.0017043800000000, -0.0017043800000000 ] - [ -0.0003189600000000, 0.0001907400000000, 0.0001907400000000 ] - [ -0.0042484600000000, -0.0025571900000000, -0.0000318500000000 ] - [ 0.0003106500000000, 0.0000773200000000, -0.0000004000000000 ] - [ 0.0001032400000000, 0.0004128600000000, 0.0000001200000000 ] - [ 0.0000263200000000, -0.0000516900000000, -0.0000000500000000 ] - [ -0.0042484600000000, 0.0025571900000000, 0.0000318500000000 ] - [ 0.0003106500000000, -0.0000773200000000, 0.0000004000000000 ] - [ 0.0001032400000000, -0.0004128600000000, -0.0000001200000000 ] - [ 0.0000263200000000, 0.0000516900000000, 0.0000000500000000 ] - [ -0.0042484600000000, -0.0000318500000000, -0.0025571900000000 ] - [ 0.0003106500000000, -0.0000004000000000, 0.0000773200000000 ] - [ -0.0042484600000000, 0.0000318500000000, 0.0025571900000000 ] - [ 0.0003106500000000, 0.0000004000000000, -0.0000773200000000 ] - [ 0.0001032400000000, 0.0000001200000000, 0.0004128600000000 ] - [ 0.0000263200000000, -0.0000000500000000, -0.0000516900000000 ] - [ 0.0001032400000000, -0.0000001200000000, -0.0004128600000000 ] - [ 0.0000263200000000, 0.0000000500000000, 0.0000516900000000 ] - [ -0.1045261500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006564500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000451400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001458500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000451400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001458500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001886300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000399600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000044400000000, 0.0003140800000000, 0.0003140800000000 ] - [ 0.0000866400000000, -0.0000775600000000, -0.0000775600000000 ] - [ -0.0000048400000000, 0.0003184600000000, -0.0003184600000000 ] - [ 0.0000859000000000, -0.0000770200000000, 0.0000770200000000 ] - [ -0.0000048400000000, -0.0003184600000000, 0.0003184600000000 ] - [ 0.0000859000000000, 0.0000770200000000, -0.0000770200000000 ] - [ -0.0000044400000000, -0.0003140800000000, -0.0003140800000000 ] - [ 0.0000866400000000, 0.0000775600000000, 0.0000775600000000 ] - [ 0.0014451100000000, -0.0003207000000000, 0.0009725600000000 ] - [ 0.0014334300000000, -0.0003114400000000, -0.0009641100000000 ] - [ -0.0000034900000000, 0.0000769200000000, -0.0000170600000000 ] - [ -0.0000022900000000, 0.0000773300000000, 0.0000176400000000 ] - [ 0.0014451100000000, 0.0003207000000000, -0.0009725600000000 ] - [ 0.0014334300000000, 0.0003114400000000, 0.0009641100000000 ] - [ -0.0000034900000000, -0.0000769200000000, 0.0000170600000000 ] - [ -0.0000022900000000, -0.0000773300000000, -0.0000176400000000 ] - [ 0.0014451100000000, 0.0009725600000000, -0.0003207000000000 ] - [ 0.0014334300000000, -0.0009641100000000, -0.0003114400000000 ] - [ 0.0014451100000000, -0.0009725600000000, 0.0003207000000000 ] - [ 0.0014334300000000, 0.0009641100000000, 0.0003114400000000 ] - [ -0.0000034900000000, -0.0000170600000000, 0.0000769200000000 ] - [ -0.0000022900000000, 0.0000176400000000, 0.0000773300000000 ] - [ -0.0000034900000000, 0.0000170600000000, -0.0000769200000000 ] - [ -0.0000022900000000, -0.0000176400000000, -0.0000773300000000 ] - [ 0.0140662900000000, 0.0123753600000000, 0.0123753600000000 ] - [ -0.0004900200000000, -0.0000228200000000, -0.0000228200000000 ] - [ 0.0004690100000000, -0.0003023000000000, -0.0000568000000000 ] - [ -0.0003213600000000, -0.0001095700000000, -0.0000290400000000 ] - [ 0.0004690100000000, -0.0000568000000000, -0.0003023000000000 ] - [ -0.0003213600000000, -0.0000290400000000, -0.0001095700000000 ] - [ 0.0000118800000000, 0.0001798200000000, 0.0001798200000000 ] - [ -0.0000817700000000, -0.0000128400000000, -0.0000128400000000 ] - [ 0.0140662900000000, -0.0123753600000000, -0.0123753600000000 ] - [ -0.0004900200000000, 0.0000228200000000, 0.0000228200000000 ] - [ 0.0004690100000000, 0.0003023000000000, 0.0000568000000000 ] - [ -0.0003213600000000, 0.0001095700000000, 0.0000290400000000 ] - [ 0.0004690100000000, 0.0000568000000000, 0.0003023000000000 ] - [ -0.0003213600000000, 0.0000290400000000, 0.0001095700000000 ] - [ 0.0000118800000000, -0.0001798200000000, -0.0001798200000000 ] - [ -0.0000817700000000, 0.0000128400000000, 0.0000128400000000 ] - [ 0.0138316700000000, -0.0119702900000000, 0.0119702900000000 ] - [ -0.0004845400000000, 0.0000339400000000, -0.0000339400000000 ] - [ 0.0004663800000000, 0.0003003900000000, -0.0000583900000000 ] - [ -0.0003206100000000, 0.0001121300000000, -0.0000329800000000 ] - [ 0.0004663800000000, 0.0000583900000000, -0.0003003900000000 ] - [ -0.0003206100000000, 0.0000329800000000, -0.0001121300000000 ] - [ 0.0000082800000000, -0.0001802900000000, 0.0001802900000000 ] - [ -0.0000806800000000, 0.0000131300000000, -0.0000131300000000 ] - [ 0.0138316700000000, 0.0119702900000000, -0.0119702900000000 ] - [ -0.0004845400000000, -0.0000339400000000, 0.0000339400000000 ] - [ 0.0004663800000000, -0.0003003900000000, 0.0000583900000000 ] - [ -0.0003206100000000, -0.0001121300000000, 0.0000329800000000 ] - [ 0.0004663800000000, -0.0000583900000000, 0.0003003900000000 ] - [ -0.0003206100000000, -0.0000329800000000, 0.0001121300000000 ] - [ 0.0000082800000000, 0.0001802900000000, -0.0001802900000000 ] - [ -0.0000806800000000, -0.0000131300000000, 0.0000131300000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0166014900000000, -0.0082627200000000, -0.0082627200000000 ] - [ -0.0018334800000000, 0.0000939200000000, 0.0000939200000000 ] - [ 0.0007160100000000, -0.0008628500000000, 0.0003762100000000 ] - [ -0.0002984800000000, 0.0000046500000000, 0.0003879600000000 ] - [ 0.0007160100000000, 0.0003762100000000, -0.0008628500000000 ] - [ -0.0002984800000000, 0.0003879600000000, 0.0000046500000000 ] - [ -0.0001440600000000, -0.0005417700000000, -0.0005417700000000 ] - [ -0.0000774800000000, 0.0000589100000000, 0.0000589100000000 ] - [ 0.0166014900000000, 0.0082627200000000, 0.0082627200000000 ] - [ -0.0018334800000000, -0.0000939200000000, -0.0000939200000000 ] - [ 0.0007160100000000, 0.0008628500000000, -0.0003762100000000 ] - [ -0.0002984800000000, -0.0000046500000000, -0.0003879600000000 ] - [ 0.0007160100000000, -0.0003762100000000, 0.0008628500000000 ] - [ -0.0002984800000000, -0.0003879600000000, -0.0000046500000000 ] - [ -0.0001440600000000, 0.0005417700000000, 0.0005417700000000 ] - [ -0.0000774800000000, -0.0000589100000000, -0.0000589100000000 ] - [ 0.0162103000000000, 0.0079829500000000, -0.0079829500000000 ] - [ -0.0018475200000000, -0.0000954900000000, 0.0000954900000000 ] - [ 0.0007114000000000, 0.0008659800000000, 0.0003787700000000 ] - [ -0.0003022900000000, -0.0000026300000000, 0.0003957100000000 ] - [ 0.0007114000000000, -0.0003787700000000, -0.0008659800000000 ] - [ -0.0003022900000000, -0.0003957100000000, 0.0000026300000000 ] - [ -0.0001406800000000, 0.0005401800000000, -0.0005401800000000 ] - [ -0.0000828500000000, -0.0000582800000000, 0.0000582800000000 ] - [ 0.0162103000000000, -0.0079829500000000, 0.0079829500000000 ] - [ -0.0018475200000000, 0.0000954900000000, -0.0000954900000000 ] - [ 0.0007114000000000, -0.0008659800000000, -0.0003787700000000 ] - [ -0.0003022900000000, 0.0000026300000000, -0.0003957100000000 ] - [ 0.0007114000000000, 0.0003787700000000, 0.0008659800000000 ] - [ -0.0003022900000000, 0.0003957100000000, -0.0000026300000000 ] - [ -0.0001406800000000, -0.0005401800000000, 0.0005401800000000 ] - [ -0.0000828500000000, 0.0000582800000000, -0.0000582800000000 ] - [ 0.0138065700000000, 0.0119740800000000, 0.0119740800000000 ] - [ -0.0004894000000000, -0.0003018900000000, -0.0003018900000000 ] - [ 0.0004685200000000, -0.0000259300000000, -0.0000554700000000 ] - [ -0.0003219000000000, -0.0001120500000000, 0.0001795500000000 ] - [ 0.0004685200000000, -0.0000554700000000, -0.0000259300000000 ] - [ -0.0003219000000000, 0.0001795500000000, -0.0001120500000000 ] - [ 0.0000103800000000, -0.0000310400000000, -0.0000310400000000 ] - [ -0.0000810200000000, -0.0000128000000000, -0.0000128000000000 ] - [ 0.0138065700000000, -0.0119740800000000, -0.0119740800000000 ] - [ -0.0004894000000000, 0.0003018900000000, 0.0003018900000000 ] - [ 0.0004685200000000, 0.0000259300000000, 0.0000554700000000 ] - [ -0.0003219000000000, 0.0001120500000000, -0.0001795500000000 ] - [ 0.0004685200000000, 0.0000554700000000, 0.0000259300000000 ] - [ -0.0003219000000000, -0.0001795500000000, 0.0001120500000000 ] - [ 0.0000103800000000, 0.0000310400000000, 0.0000310400000000 ] - [ -0.0000810200000000, 0.0000128000000000, 0.0000128000000000 ] - [ 0.0140930500000000, -0.0123726700000000, 0.0123726700000000 ] - [ -0.0004857700000000, 0.0003014300000000, -0.0003014300000000 ] - [ 0.0004683700000000, 0.0000308000000000, -0.0000593600000000 ] - [ -0.0003190000000000, 0.0001101600000000, 0.0001801200000000 ] - [ 0.0004683700000000, 0.0000593600000000, -0.0000308000000000 ] - [ -0.0003190000000000, -0.0001801200000000, -0.0001101600000000 ] - [ 0.0000107400000000, 0.0000321800000000, -0.0000321800000000 ] - [ -0.0000820500000000, 0.0000131400000000, -0.0000131400000000 ] - [ 0.0140930500000000, 0.0123726700000000, -0.0123726700000000 ] - [ -0.0004857700000000, -0.0003014300000000, 0.0003014300000000 ] - [ 0.0004683700000000, -0.0000308000000000, 0.0000593600000000 ] - [ -0.0003190000000000, -0.0001101600000000, -0.0001801200000000 ] - [ 0.0004683700000000, -0.0000593600000000, 0.0000308000000000 ] - [ -0.0003190000000000, 0.0001801200000000, 0.0001101600000000 ] - [ 0.0000107400000000, -0.0000321800000000, 0.0000321800000000 ] - [ -0.0000820500000000, -0.0000131400000000, 0.0000131400000000 ] - [ -0.1202514600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024956000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008620900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007401000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008620900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007401000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006486200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002499400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0036166200000000, -0.0013807800000000, -0.0013807800000000 ] - [ 0.0007613100000000, 0.0000775800000000, 0.0000775800000000 ] - [ -0.0036015900000000, -0.0013732600000000, 0.0013732600000000 ] - [ 0.0007615900000000, 0.0000771500000000, -0.0000771500000000 ] - [ -0.0036015900000000, 0.0013732600000000, -0.0013732600000000 ] - [ 0.0007615900000000, -0.0000771500000000, 0.0000771500000000 ] - [ -0.0036166200000000, 0.0013807800000000, 0.0013807800000000 ] - [ 0.0007613100000000, -0.0000775800000000, -0.0000775800000000 ] - [ 0.0016010600000000, 0.0013834500000000, 0.0022689600000000 ] - [ 0.0016295100000000, 0.0013703300000000, -0.0023155800000000 ] - [ 0.0001792600000000, -0.0000767300000000, 0.0002788500000000 ] - [ 0.0001807100000000, -0.0000778200000000, -0.0002783200000000 ] - [ 0.0016010600000000, -0.0013834500000000, -0.0022689600000000 ] - [ 0.0016295100000000, -0.0013703300000000, 0.0023155800000000 ] - [ 0.0001792600000000, 0.0000767300000000, -0.0002788500000000 ] - [ 0.0001807100000000, 0.0000778200000000, 0.0002783200000000 ] - [ 0.0016010600000000, 0.0022689600000000, 0.0013834500000000 ] - [ 0.0016295100000000, -0.0023155800000000, 0.0013703300000000 ] - [ 0.0016010600000000, -0.0022689600000000, -0.0013834500000000 ] - [ 0.0016295100000000, 0.0023155800000000, -0.0013703300000000 ] - [ 0.0001792600000000, 0.0002788500000000, -0.0000767300000000 ] - [ 0.0001807100000000, -0.0002783200000000, -0.0000778200000000 ] - [ 0.0001792600000000, -0.0002788500000000, 0.0000767300000000 ] - [ 0.0001807100000000, 0.0002783200000000, 0.0000778200000000 ]