# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47293cb8-cdb6-4444-8e76-55717b3650f8/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 ScAg(PS3)2 / P-31c (163) / materials id 8616](https://mdr.nims.go.jp/datasets/d4b4ec1f-eb94-4354-919f-814879e87609) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.101075790000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.050537900000000, 5.283686630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.081213390000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334555890000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.165444110000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.665444110000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834555890000000 ] mass: 30.973762 - symbol: S # 5 coordinates: [ 0.973650710000000, 0.664702860000000, 0.122469690000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.335297140000000, 0.026349290000000, 0.377530310000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.973650710000000, 0.308947860000000, 0.377530310000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.691052140000000, 0.664702860000000, 0.377530310000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.308947860000000, 0.973650710000000, 0.877530310000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.664702860000000, 0.691052140000000, 0.877530310000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.026349290000000, 0.335297140000000, 0.877530310000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.664702860000000, 0.973650710000000, 0.622469690000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.026349290000000, 0.691052140000000, 0.622469690000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.308947860000000, 0.335297140000000, 0.622469690000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.691052140000000, 0.026349290000000, 0.122469690000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.335297140000000, 0.308947860000000, 0.122469690000000 ] mass: 32.065000 - symbol: Sc # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 - symbol: Sc # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 - symbol: Ag # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.163905520013217, 0.094630896158868, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.189261792007525, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076445507781752 ] # c*unit_cell: lattice: - [ 6.101075790000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.050537900000000, 5.283686630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.081213390000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334555890000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.165444110000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.665444110000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834555890000000 ] mass: 30.973762 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.973650710000000, 0.664702860000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.335297140000000, 0.026349290000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.973650710000000, 0.308947860000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.691052140000000, 0.664702860000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.308947860000000, 0.973650710000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.664702860000000, 0.691052140000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.026349290000000, 0.335297140000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.664702860000000, 0.973650710000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.026349290000000, 0.691052140000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.308947860000000, 0.335297140000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.691052140000000, 0.026349290000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.335297140000000, 0.308947860000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 16 - symbol: Sc # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 20supercell: lattice: - [ 12.202151580000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.101075800000000, 10.567373260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.081213390000000 ] # c points: - symbol: P # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.334555890000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.334555890000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.334555890000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.334555890000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.165444110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.165444110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.165444110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.165444110000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.665444110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.665444110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.665444110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.665444110000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.834555890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.834555890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.834555890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.834555890000000 ] mass: 30.973762 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.486825355000000, 0.332351430000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.986825355000000, 0.332351430000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.486825355000000, 0.832351430000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.986825355000000, 0.832351430000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.167648570000000, 0.013174645000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.667648570000000, 0.013174645000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.167648570000000, 0.513174645000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.667648570000000, 0.513174645000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.486825355000000, 0.154473930000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.986825355000000, 0.154473930000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.486825355000000, 0.654473930000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.986825355000000, 0.654473930000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.345526070000000, 0.332351430000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.845526070000000, 0.332351430000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.345526070000000, 0.832351430000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.845526070000000, 0.832351430000000, 0.377530310000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.154473930000000, 0.486825355000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.654473930000000, 0.486825355000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.154473930000000, 0.986825355000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.654473930000000, 0.986825355000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.332351430000000, 0.345526070000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.832351430000000, 0.345526070000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.332351430000000, 0.845526070000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.832351430000000, 0.845526070000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.013174645000000, 0.167648570000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.513174645000000, 0.167648570000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.013174645000000, 0.667648570000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.513174645000000, 0.667648570000000, 0.877530310000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.332351430000000, 0.486825355000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.832351430000000, 0.486825355000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.332351430000000, 0.986825355000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.832351430000000, 0.986825355000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.013174645000000, 0.345526070000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.513174645000000, 0.345526070000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.013174645000000, 0.845526070000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.513174645000000, 0.845526070000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.154473930000000, 0.167648570000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.654473930000000, 0.167648570000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.154473930000000, 0.667648570000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.654473930000000, 0.667648570000000, 0.622469690000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.345526070000000, 0.013174645000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.845526070000000, 0.013174645000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.345526070000000, 0.513174645000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.845526070000000, 0.513174645000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.167648570000000, 0.154473930000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.667648570000000, 0.154473930000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.167648570000000, 0.654473930000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.667648570000000, 0.654473930000000, 0.122469690000000 ] mass: 32.065000 reduced_to: 61 - symbol: Sc # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 69 - symbol: Sc # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 69 - symbol: Sc # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 69 - symbol: Sc # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 69 - symbol: Ag # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 77born_effective_charge:- # 1 (P) - [ 3.264342780000000, 0.412955270000000, 0.000000000000000 ] - [ -0.412955270000000, 3.264342780000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.508502780000000 ]- # 2 (P) - [ 3.264342780563994, -0.412955270976865, 0.000000000000000 ] - [ 0.412955269023135, 3.264342779436007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.508502780000000 ]- # 3 (P) - [ 3.264342780000000, 0.412955270000000, 0.000000000000000 ] - [ -0.412955270000000, 3.264342780000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.508502780000000 ]- # 4 (P) - [ 3.264342780563994, -0.412955270976865, 0.000000000000000 ] - [ 0.412955269023135, 3.264342779436007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.508502780000000 ]- # 5 (S) - [ -1.317935840000000, -0.198204280000000, 0.105464010000000 ] - [ -0.127736220000000, -2.592759610000000, -0.337577080000000 ] - [ 0.090744880000000, -0.046685720000000, -0.602786500000000 ]- # 6 (S) - [ -2.132917289788046, -0.598265981592907, -0.345082332403122 ] - [ -0.668734039080790, -1.777778160211954, -0.077454028625616 ] - [ -0.085803459502485, 0.055244511386109, -0.602786500000000 ]- # 7 (S) - [ -2.415190044936856, 0.505763789388376, 0.239618322403122 ] - [ 0.435295729090457, -1.495505405063145, -0.260123051573987 ] - [ -0.004941420409157, -0.101930231386109, -0.602786500000000 ]- # 8 (S) - [ -1.317935840375125, 0.198204280000000, 0.105464010000000 ] - [ 0.127736222412754, -2.592759609624875, 0.337577080199603 ] - [ 0.090744879911642, 0.046685720000000, -0.602786500000000 ]- # 9 (S) - [ -2.132917290920335, 0.598265981592907, -0.345082332403122 ] - [ 0.668734038408648, -1.777778159079665, 0.077454027972507 ] - [ -0.085803459397928, -0.055244511386109, -0.602786500000000 ]- # 10 (S) - [ -2.415190043979638, -0.505763789388376, 0.239618322403122 ] - [ -0.435295730831068, -1.495505406020362, 0.260123052027493 ] - [ -0.004941420602072, 0.101930231386109, -0.602786500000000 ]- # 11 (S) - [ -1.317935840000000, -0.198204280000000, 0.105464010000000 ] - [ -0.127736220000000, -2.592759610000000, -0.337577080000000 ] - [ 0.090744880000000, -0.046685720000000, -0.602786500000000 ]- # 12 (S) - [ -2.132917289788046, -0.598265981592907, -0.345082332403122 ] - [ -0.668734039080790, -1.777778160211954, -0.077454028625616 ] - [ -0.085803459502485, 0.055244511386109, -0.602786500000000 ]- # 13 (S) - [ -2.415190044936856, 0.505763789388376, 0.239618322403122 ] - [ 0.435295729090457, -1.495505405063145, -0.260123051573987 ] - [ -0.004941420409157, -0.101930231386109, -0.602786500000000 ]- # 14 (S) - [ -1.317935840375125, 0.198204280000000, 0.105464010000000 ] - [ 0.127736222412754, -2.592759609624875, 0.337577080199603 ] - [ 0.090744879911642, 0.046685720000000, -0.602786500000000 ]- # 15 (S) - [ -2.132917290920335, 0.598265981592907, -0.345082332403122 ] - [ 0.668734038408648, -1.777778159079665, 0.077454027972507 ] - [ -0.085803459397928, -0.055244511386109, -0.602786500000000 ]- # 16 (S) - [ -2.415190043979638, -0.505763789388376, 0.239618322403122 ] - [ -0.435295730831068, -1.495505406020362, 0.260123052027493 ] - [ -0.004941420602072, 0.101930231386109, -0.602786500000000 ]- # 17 (Sc) - [ 3.858058500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.858058500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.820552870000000 ]- # 18 (Sc) - [ 3.858058500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.858058500000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.820552870000000 ]- # 19 (Ag) - [ 1.345342290000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.345342290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.779160540000000 ]- # 20 (Ag) - [ 1.345342290000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.345342290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.779160540000000 ]dielectric_constant: - [ 8.055357450000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.055357450000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.805403890000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2406897200000000, 0.0006091600000000, -0.0023459800000000 ] - [ 0.0036167700000000, 0.0003507500000000, -0.0002200600000000 ] - [ 0.0036072300000000, -0.0004058900000000, -0.0001233600000000 ] - [ 0.0029519300000000, 0.0000401700000000, -0.0013227300000000 ] - [ 0.0036450800000000, 0.0009777400000000, 0.0008522800000000 ] - [ 0.0040272500000000, -0.0002015100000000, 0.0012143900000000 ] - [ -0.0009789900000000, -0.0030866800000000, 0.0002974900000000 ] - [ -0.0009833800000000, 0.0026923900000000, 0.0001510100000000 ] - [ 0.0008684900000000, -0.0007605600000000, 0.0006786900000000 ] - [ -0.0000715200000000, 0.0013096800000000, 0.0013196500000000 ] - [ -0.0014018300000000, -0.0005458700000000, -0.0003329200000000 ] - [ 0.0003291900000000, 0.0000020700000000, 0.0005540500000000 ] - [ -0.0001500000000000, 0.0003190500000000, -0.0009379100000000 ] - [ -0.0001500300000000, 0.0000980200000000, -0.0003806100000000 ] - [ 0.0000443300000000, 0.0002093500000000, -0.0003458400000000 ] - [ 0.0005486500000000, -0.0003746700000000, -0.0005546200000000 ] - [ 0.0034264600000000, 0.0022977500000000, -0.0036717200000000 ] - [ -0.0000850400000000, -0.0003015700000000, 0.0001043600000000 ] - [ -0.0000369000000000, 0.0035246300000000, 0.0014871500000000 ] - [ -0.0003514800000000, -0.0020200100000000, -0.0012613900000000 ] - [ 0.0437935500000000, 0.0464224300000000, -0.0240744600000000 ] - [ -0.0025331800000000, -0.0010339700000000, -0.0004259600000000 ] - [ 0.0002982900000000, 0.0007894300000000, 0.0001994600000000 ] - [ -0.0016902100000000, -0.0011265400000000, 0.0005392300000000 ] - [ 0.1235567600000000, -0.0011972000000000, 0.0467769400000000 ] - [ -0.0012760200000000, 0.0005792000000000, -0.0004898300000000 ] - [ -0.0014779100000000, 0.0019158000000000, -0.0001950800000000 ] - [ 0.0001936100000000, -0.0016312400000000, -0.0003728200000000 ] - [ 0.0395250500000000, -0.0415791500000000, -0.0210891700000000 ] - [ -0.0026767800000000, 0.0002237200000000, 0.0002120100000000 ] - [ -0.0008586800000000, -0.0000463900000000, 0.0000031200000000 ] - [ -0.0003017200000000, 0.0000319300000000, 0.0006511500000000 ] - [ -0.0001625200000000, 0.0003935500000000, 0.0002179600000000 ] - [ 0.0001502800000000, 0.0001768300000000, -0.0002396900000000 ] - [ 0.0001844600000000, 0.0002492000000000, 0.0000084300000000 ] - [ -0.0003210800000000, 0.0006037000000000, -0.0000848100000000 ] - [ 0.0004325900000000, -0.0000761900000000, 0.0000867700000000 ] - [ 0.0003375700000000, -0.0003200600000000, -0.0000456600000000 ] - [ 0.0004399600000000, -0.0000918100000000, -0.0000977000000000 ] - [ -0.0000245400000000, -0.0001730000000000, 0.0000823000000000 ] - [ -0.0002918100000000, -0.0002508100000000, 0.0003761600000000 ] - [ -0.0002309400000000, -0.0002438900000000, -0.0000557200000000 ] - [ -0.0001148600000000, -0.0000744000000000, -0.0001324200000000 ] - [ -0.0003199900000000, -0.0000718000000000, 0.0000413900000000 ] - [ 0.0000572800000000, 0.0003471700000000, 0.0001719900000000 ] - [ -0.0001462100000000, 0.0000438900000000, -0.0001385400000000 ] - [ 0.0005799800000000, 0.0005963300000000, 0.0008752900000000 ] - [ -0.0001328600000000, 0.0003672100000000, -0.0000534700000000 ] - [ -0.0006255600000000, -0.0000285000000000, 0.0001006700000000 ] - [ -0.0000140500000000, -0.0005908400000000, -0.0008162100000000 ] - [ -0.0000192700000000, -0.0001887700000000, 0.0004547300000000 ] - [ -0.0004874700000000, -0.0000434100000000, -0.0000239600000000 ] - [ 0.0000811100000000, -0.0000307200000000, -0.0001074400000000 ] - [ 0.0003701700000000, -0.0003986100000000, -0.0006710000000000 ] - [ 0.0003721700000000, -0.0001209300000000, -0.0000028400000000 ] - [ 0.0001531300000000, -0.0000739800000000, 0.0000399200000000 ] - [ 0.0046596900000000, -0.0028572000000000, -0.0029775600000000 ] - [ -0.0022252200000000, 0.0004899600000000, -0.0010450700000000 ] - [ -0.0014531600000000, 0.0015335200000000, -0.0007388500000000 ] - [ 0.0009430300000000, -0.0009483400000000, -0.0001932300000000 ] - [ 0.0075497900000000, 0.0012226400000000, 0.0065324300000000 ] - [ -0.0048632700000000, -0.0007504000000000, 0.0019605700000000 ] - [ 0.0001007300000000, 0.0007051300000000, 0.0000481800000000 ] - [ 0.0006175300000000, 0.0005529900000000, -0.0004822300000000 ] - [ 0.0106676400000000, 0.0015399000000000, 0.0072806000000000 ] - [ 0.0089451500000000, -0.0140469100000000, -0.0139035300000000 ] - [ -0.0001414300000000, 0.0021196800000000, 0.0000018600000000 ] - [ -0.0037375300000000, -0.0047512500000000, 0.0066350000000000 ] - [ 0.0004036800000000, 0.0000250000000000, -0.0005416700000000 ] - [ -0.0002343900000000, -0.0006353600000000, 0.0005750800000000 ] - [ 0.0002929800000000, 0.0001226900000000, -0.0000002300000000 ] - [ -0.0004889500000000, 0.0002517000000000, -0.0000305100000000 ] - [ 0.0027214900000000, -0.0007494100000000, 0.0020155200000000 ] - [ 0.0034549700000000, 0.0055426700000000, -0.0050961200000000 ] - [ -0.0023708000000000, 0.0030035700000000, 0.0030739500000000 ] - [ 0.0000882500000000, -0.0004875100000000, 0.0000005300000000 ] - [ -0.0003121400000000, -0.0000190700000000, 0.0000024800000000 ] - [ 0.0003335000000000, 0.0000032600000000, 0.0001254500000000 ] - [ 0.0000185500000000, -0.0001503900000000, -0.0000496900000000 ] - [ 0.0000431300000000, 0.0002009000000000, -0.0000756500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2346144200000000, 0.0006095200000000, -0.0023065800000000 ] - [ -0.0036331500000000, -0.0003856200000000, -0.0008825500000000 ] - [ -0.0035689900000000, 0.0003738100000000, -0.0009853400000000 ] - [ -0.0029483000000000, -0.0000033200000000, 0.0002101600000000 ] - [ -0.0035564100000000, -0.0009648900000000, 0.0008504400000000 ] - [ -0.0040098700000000, 0.0002033900000000, -0.0001079000000000 ] - [ 0.0009758800000000, 0.0030871100000000, 0.0008089800000000 ] - [ 0.0009716600000000, -0.0026714500000000, 0.0009532200000000 ] - [ -0.0008572900000000, 0.0007654800000000, 0.0004284100000000 ] - [ 0.0000814700000000, -0.0013012900000000, -0.0002079000000000 ] - [ 0.0013949600000000, 0.0005387800000000, 0.0014362200000000 ] - [ -0.0003227400000000, 0.0000022000000000, 0.0005512300000000 ] - [ 0.0001485200000000, -0.0003257600000000, -0.0001715100000000 ] - [ 0.0001484400000000, -0.0001018900000000, -0.0007253000000000 ] - [ -0.0000424300000000, -0.0002128400000000, -0.0007585500000000 ] - [ -0.0005453800000000, 0.0003664500000000, -0.0005518500000000 ] - [ -0.0028631300000000, -0.0019053200000000, 0.0036101100000000 ] - [ 0.0006376900000000, 0.0006627700000000, -0.0001407400000000 ] - [ 0.0005886400000000, -0.0031525700000000, -0.0015166200000000 ] - [ 0.0009041200000000, 0.0023674500000000, 0.0012193700000000 ] - [ -0.0445405900000000, -0.0487586800000000, 0.0246696000000000 ] - [ 0.0025323200000000, 0.0003699100000000, 0.0004491100000000 ] - [ -0.0003402500000000, -0.0014439200000000, -0.0001647600000000 ] - [ 0.0016389400000000, 0.0004274500000000, -0.0004939400000000 ] - [ -0.1161879700000000, 0.0010023300000000, -0.0445262600000000 ] - [ 0.0018725600000000, -0.0002792400000000, 0.0005307500000000 ] - [ 0.0020586600000000, -0.0015901600000000, 0.0002265700000000 ] - [ 0.0004071900000000, 0.0019235300000000, 0.0004086200000000 ] - [ -0.0401588700000000, 0.0429609700000000, 0.0214609500000000 ] - [ 0.0021047100000000, 0.0001480900000000, -0.0001774700000000 ] - [ 0.0002721800000000, 0.0004587400000000, 0.0000437900000000 ] - [ -0.0002718200000000, 0.0003065000000000, -0.0006173900000000 ] - [ 0.0001207300000000, 0.0002702300000000, -0.0001805000000000 ] - [ -0.0001889700000000, 0.0004847100000000, 0.0002753500000000 ] - [ -0.0002244600000000, 0.0004144700000000, 0.0000279900000000 ] - [ 0.0002789400000000, 0.0000617200000000, 0.0001214000000000 ] - [ 0.0001591100000000, -0.0002223800000000, -0.0000502100000000 ] - [ 0.0002540800000000, 0.0000213100000000, 0.0000812300000000 ] - [ 0.0001521200000000, -0.0002055700000000, 0.0001321900000000 ] - [ 0.0006139200000000, -0.0001245000000000, -0.0000468700000000 ] - [ -0.0002592000000000, -0.0001101800000000, -0.0003399700000000 ] - [ -0.0003210200000000, -0.0001177400000000, 0.0000904200000000 ] - [ -0.0004359400000000, -0.0002856400000000, 0.0001661800000000 ] - [ -0.0002314700000000, -0.0002870100000000, -0.0000068400000000 ] - [ -0.0000206500000000, 0.0003087100000000, -0.0002051600000000 ] - [ 0.0001816700000000, 0.0006134300000000, 0.0001025900000000 ] - [ -0.0005391400000000, 0.0000708100000000, -0.0009162400000000 ] - [ 0.0001680200000000, 0.0002898800000000, 0.0000199400000000 ] - [ 0.0000286500000000, -0.0002673200000000, -0.0001366000000000 ] - [ -0.0005809200000000, 0.0002879700000000, 0.0007678000000000 ] - [ -0.0005718700000000, -0.0001064000000000, -0.0004928100000000 ] - [ -0.0001071100000000, -0.0002512100000000, -0.0000111700000000 ] - [ 0.0004731500000000, -0.0003333200000000, 0.0000714700000000 ] - [ 0.0001794700000000, 0.0000326800000000, 0.0006246800000000 ] - [ 0.0001818100000000, -0.0002409100000000, -0.0000336000000000 ] - [ 0.0004000500000000, -0.0002869800000000, -0.0000750700000000 ] - [ -0.0046122100000000, 0.0021506700000000, 0.0029106600000000 ] - [ 0.0022568300000000, -0.0011506100000000, 0.0010037000000000 ] - [ 0.0014869000000000, -0.0021940600000000, 0.0007001000000000 ] - [ -0.0008980100000000, 0.0002761800000000, 0.0001559700000000 ] - [ -0.0082188200000000, -0.0009422300000000, -0.0066662900000000 ] - [ 0.0042518100000000, 0.0010539200000000, -0.0019873400000000 ] - [ -0.0006947600000000, -0.0004052200000000, -0.0000841700000000 ] - [ -0.0012012700000000, -0.0002498900000000, 0.0004443300000000 ] - [ -0.0106360000000000, -0.0015756900000000, -0.0072441300000000 ] - [ -0.0088759900000000, 0.0140062300000000, 0.0138628600000000 ] - [ 0.0001449100000000, -0.0021128300000000, 0.0000015400000000 ] - [ 0.0036926900000000, 0.0047016900000000, -0.0066043400000000 ] - [ -0.0004033000000000, -0.0000240800000000, 0.0005408700000000 ] - [ 0.0002377200000000, 0.0006314300000000, -0.0005705400000000 ] - [ -0.0002907200000000, -0.0001227700000000, 0.0000002800000000 ] - [ 0.0004843000000000, -0.0002491400000000, 0.0000309900000000 ] - [ -0.0027269100000000, 0.0007737200000000, -0.0020063800000000 ] - [ -0.0034123100000000, -0.0055158700000000, 0.0050683400000000 ] - [ 0.0023673700000000, -0.0029929300000000, -0.0030687700000000 ] - [ -0.0000904200000000, 0.0004907000000000, 0.0000008200000000 ] - [ 0.0003106500000000, 0.0000167300000000, 0.0000021200000000 ] - [ -0.0003321900000000, -0.0000058600000000, -0.0001247000000000 ] - [ -0.0000154600000000, 0.0001475200000000, 0.0000488300000000 ] - [ -0.0000409300000000, -0.0002019000000000, 0.0000762300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1915882400000000 ] - [ 0.0003316100000000, -0.0006954600000000, -0.0005593200000000 ] - [ 0.0004364800000000, 0.0006349100000000, -0.0005593200000000 ] - [ -0.0007680900000000, 0.0000605400000000, -0.0005593200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1091081100000000 ] - [ 0.0006591100000000, 0.0000807900000000, 0.0007414800000000 ] - [ -0.0003995200000000, 0.0005304100000000, 0.0007414800000000 ] - [ -0.0002595900000000, -0.0006112000000000, 0.0007414800000000 ] - [ 0.0001219600000000, 0.0009533500000000, 0.0005575200000000 ] - [ 0.0007646500000000, -0.0005823000000000, 0.0005575200000000 ] - [ -0.0008866100000000, -0.0003710600000000, 0.0005575200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005251400000000 ] - [ 0.0001726200000000, -0.0003401400000000, -0.0004187500000000 ] - [ -0.0003808800000000, 0.0000205700000000, -0.0004187500000000 ] - [ 0.0002082600000000, 0.0003195700000000, -0.0004187500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004497000000000 ] - [ 0.0011856600000000, 0.0029081500000000, -0.0005556500000000 ] - [ 0.0001711700000000, 0.0004154200000000, 0.0002800900000000 ] - [ 0.0005888100000000, 0.0002735200000000, 0.0006765900000000 ] - [ 0.0004576600000000, 0.0010823600000000, 0.0008606300000000 ] - [ -0.0186594000000000, -0.0332452600000000, 0.0334400100000000 ] - [ 0.0000441400000000, 0.0000544200000000, 0.0000162600000000 ] - [ 0.0007750000000000, -0.0010464600000000, 0.0000216900000000 ] - [ 0.0005861200000000, 0.0001818600000000, 0.0003756300000000 ] - [ 0.0381209400000000, 0.0004631100000000, 0.0334400100000000 ] - [ -0.0004505600000000, 0.0004166700000000, 0.0003756300000000 ] - [ -0.0000692000000000, 0.0000110200000000, 0.0000162600000000 ] - [ 0.0005187600000000, 0.0011944100000000, 0.0000216900000000 ] - [ -0.0194615400000000, 0.0327821500000000, 0.0334400100000000 ] - [ -0.0012937700000000, -0.0001479400000000, 0.0000216900000000 ] - [ -0.0001355700000000, -0.0005985300000000, 0.0003756300000000 ] - [ 0.0000250600000000, -0.0000654400000000, 0.0000162600000000 ] - [ -0.0000908800000000, 0.0003152700000000, -0.0000319500000000 ] - [ 0.0000404300000000, 0.0003645600000000, -0.0002341600000000 ] - [ -0.0000520000000000, 0.0003317500000000, 0.0000664300000000 ] - [ -0.0000149700000000, 0.0003004700000000, 0.0000350400000000 ] - [ 0.0003133000000000, -0.0001208400000000, 0.0000664300000000 ] - [ 0.0003184700000000, -0.0000789300000000, -0.0000319500000000 ] - [ 0.0002955000000000, -0.0002173000000000, -0.0002341600000000 ] - [ 0.0002677000000000, -0.0001372800000000, 0.0000350400000000 ] - [ -0.0003359400000000, -0.0001472600000000, -0.0002341600000000 ] - [ -0.0002613100000000, -0.0002109000000000, 0.0000664300000000 ] - [ -0.0002275900000000, -0.0002363400000000, -0.0000319500000000 ] - [ -0.0002527300000000, -0.0001632000000000, 0.0000350400000000 ] - [ -0.0001421300000000, 0.0003429200000000, 0.0003990100000000 ] - [ -0.0000281500000000, 0.0003705800000000, -0.0001266600000000 ] - [ 0.0002461300000000, 0.0005026100000000, -0.0002108200000000 ] - [ -0.0000587900000000, 0.0002707000000000, -0.0000633600000000 ] - [ -0.0003068500000000, -0.0002096700000000, -0.0001266600000000 ] - [ -0.0005583400000000, -0.0000381600000000, -0.0002108200000000 ] - [ -0.0002259100000000, -0.0002945400000000, 0.0003990100000000 ] - [ -0.0002050300000000, -0.0001862700000000, -0.0000633600000000 ] - [ 0.0003122100000000, -0.0004644600000000, -0.0002108200000000 ] - [ 0.0003680400000000, -0.0000483700000000, 0.0003990100000000 ] - [ 0.0003350000000000, -0.0001609100000000, -0.0001266600000000 ] - [ 0.0002638300000000, -0.0000844300000000, -0.0000633600000000 ] - [ 0.0019257100000000, -0.0024808900000000, -0.0005556500000000 ] - [ -0.0000575200000000, -0.0006466800000000, 0.0006765900000000 ] - [ 0.0007085300000000, -0.0009375200000000, 0.0008606300000000 ] - [ 0.0002741800000000, -0.0003559500000000, 0.0002800900000000 ] - [ -0.0031113600000000, -0.0004272700000000, -0.0005556500000000 ] - [ -0.0011661800000000, -0.0001448400000000, 0.0008606300000000 ] - [ -0.0004453500000000, -0.0000594700000000, 0.0002800900000000 ] - [ -0.0005312800000000, 0.0003731600000000, 0.0006765900000000 ] - [ -0.0014211300000000, 0.0035139500000000, -0.0056069600000000 ] - [ -0.0023326100000000, -0.0029877100000000, -0.0056069600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012833900000000 ] - [ 0.0037537400000000, -0.0005262400000000, -0.0056069600000000 ] - [ 0.0001317800000000, -0.0002159600000000, 0.0002168700000000 ] - [ 0.0001211400000000, 0.0002221100000000, 0.0002168700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001493800000000 ] - [ -0.0002529200000000, -0.0000061500000000, 0.0002168700000000 ] - [ 0.0002007100000000, -0.0012139200000000, -0.0021148000000000 ] - [ -0.0011516400000000, 0.0004331400000000, -0.0021148000000000 ] - [ 0.0009509300000000, 0.0007807800000000, -0.0021148000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001475300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003596300000000 ] - [ -0.0000198500000000, -0.0000095700000000, 0.0000107000000000 ] - [ 0.0000182100000000, -0.0000124100000000, 0.0000107000000000 ] - [ 0.0000016400000000, 0.0000219800000000, 0.0000107000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1962058700000000 ] - [ -0.0003335800000000, 0.0006870500000000, -0.0005439300000000 ] - [ -0.0004282100000000, -0.0006324100000000, -0.0005439300000000 ] - [ 0.0007617900000000, -0.0000546400000000, -0.0005439300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1123861700000000 ] - [ -0.0006604400000000, -0.0000868600000000, 0.0003674500000000 ] - [ 0.0004054500000000, -0.0005285300000000, 0.0003674500000000 ] - [ 0.0002549900000000, 0.0006153900000000, 0.0003674500000000 ] - [ -0.0001255100000000, -0.0009500700000000, 0.0005485600000000 ] - [ -0.0007600300000000, 0.0005837300000000, 0.0005485600000000 ] - [ 0.0008855400000000, 0.0003663400000000, 0.0005485600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005814700000000 ] - [ -0.0001751000000000, 0.0003404400000000, -0.0006869600000000 ] - [ 0.0003823800000000, -0.0000185700000000, -0.0006869600000000 ] - [ -0.0002072700000000, -0.0003218600000000, -0.0006869600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006582300000000 ] - [ -0.0005508000000000, -0.0024151800000000, 0.0004448700000000 ] - [ 0.0003876400000000, -0.0000503300000000, -0.0003197800000000 ] - [ -0.0000325300000000, 0.0000844700000000, -0.0007227400000000 ] - [ 0.0000995100000000, -0.0007228000000000, -0.0009071400000000 ] - [ 0.0185522100000000, 0.0324453300000000, -0.0338124700000000 ] - [ -0.0000710300000000, -0.0007169200000000, 0.0000230200000000 ] - [ -0.0008175300000000, 0.0003816600000000, 0.0000162800000000 ] - [ -0.0006232400000000, -0.0008479400000000, -0.0003388000000000 ] - [ -0.0373745900000000, -0.0001559800000000, -0.0338124700000000 ] - [ 0.0010459600000000, -0.0001157700000000, -0.0003388000000000 ] - [ 0.0006563900000000, 0.0002969500000000, 0.0000230200000000 ] - [ 0.0000782400000000, -0.0008988300000000, 0.0000162800000000 ] - [ 0.0188223800000000, -0.0322893500000000, -0.0338124700000000 ] - [ 0.0007392900000000, 0.0005171700000000, 0.0000162800000000 ] - [ -0.0004227200000000, 0.0009637100000000, -0.0003388000000000 ] - [ -0.0005853600000000, 0.0004199700000000, 0.0000230200000000 ] - [ 0.0000532000000000, 0.0003460200000000, 0.0000729500000000 ] - [ -0.0000800900000000, 0.0002949300000000, 0.0002795100000000 ] - [ 0.0000136500000000, 0.0003304200000000, -0.0000232500000000 ] - [ -0.0000234700000000, 0.0003608300000000, 0.0000072600000000 ] - [ 0.0002793300000000, -0.0001770300000000, -0.0000232500000000 ] - [ 0.0002730600000000, -0.0002190800000000, 0.0000729500000000 ] - [ 0.0002954700000000, -0.0000781000000000, 0.0002795100000000 ] - [ 0.0003242300000000, -0.0001600900000000, 0.0000072600000000 ] - [ -0.0002153700000000, -0.0002168300000000, 0.0002795100000000 ] - [ -0.0002929800000000, -0.0001533900000000, -0.0000232500000000 ] - [ -0.0003262600000000, -0.0001269400000000, 0.0000729500000000 ] - [ -0.0003007500000000, -0.0002007400000000, 0.0000072600000000 ] - [ 0.0001834500000000, 0.0003145800000000, -0.0004504500000000 ] - [ 0.0000657700000000, 0.0002891100000000, 0.0000851600000000 ] - [ -0.0002071700000000, 0.0001595700000000, 0.0001679200000000 ] - [ 0.0000969300000000, 0.0003902700000000, 0.0000212300000000 ] - [ -0.0002832600000000, -0.0000876000000000, 0.0000851600000000 ] - [ -0.0000346100000000, -0.0002592000000000, 0.0001679200000000 ] - [ -0.0003641600000000, 0.0000015900000000, -0.0004504500000000 ] - [ -0.0003864500000000, -0.0001111900000000, 0.0000212300000000 ] - [ 0.0002417700000000, 0.0000996300000000, 0.0001679200000000 ] - [ 0.0001807000000000, -0.0003161600000000, -0.0004504500000000 ] - [ 0.0002175000000000, -0.0002015100000000, 0.0000851600000000 ] - [ 0.0002895200000000, -0.0002790800000000, 0.0000212300000000 ] - [ -0.0018162100000000, 0.0016845900000000, 0.0004448700000000 ] - [ 0.0000894200000000, -0.0000140600000000, -0.0007227400000000 ] - [ -0.0006757200000000, 0.0002752200000000, -0.0009071400000000 ] - [ -0.0002374100000000, -0.0003105400000000, -0.0003197800000000 ] - [ 0.0023670100000000, 0.0007305900000000, 0.0004448700000000 ] - [ 0.0005762100000000, 0.0004475800000000, -0.0009071400000000 ] - [ -0.0001502400000000, 0.0003608700000000, -0.0003197800000000 ] - [ -0.0000568900000000, -0.0000704100000000, -0.0007227400000000 ] - [ 0.0014264600000000, -0.0035198500000000, 0.0056516100000000 ] - [ 0.0023350500000000, 0.0029952800000000, 0.0056516100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012940800000000 ] - [ -0.0037615100000000, 0.0005245700000000, 0.0056516100000000 ] - [ -0.0001356600000000, 0.0002139700000000, -0.0002153800000000 ] - [ -0.0001174800000000, -0.0002244700000000, -0.0002153800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001493300000000 ] - [ 0.0002531400000000, 0.0000105000000000, -0.0002153800000000 ] - [ -0.0001959100000000, 0.0012199700000000, 0.0021181700000000 ] - [ 0.0011544800000000, -0.0004403200000000, 0.0021181700000000 ] - [ -0.0009585700000000, -0.0007796500000000, 0.0021181700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001501700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003582800000000 ] - [ 0.0000188900000000, 0.0000061000000000, -0.0000095900000000 ] - [ -0.0000147300000000, 0.0000133100000000, -0.0000095900000000 ] - [ -0.0000041600000000, -0.0000194100000000, -0.0000095900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0031581200000000, 0.0016513500000000, 0.0003269500000000 ] - [ -0.0003556000000000, -0.0001331700000000, -0.0006651900000000 ] - [ -0.0003160000000000, 0.0002949800000000, -0.0002455100000000 ] - [ -0.0006327300000000, -0.0013737600000000, -0.0003721900000000 ] - [ 0.0398513900000000, 0.0445947000000000, -0.0184477000000000 ] - [ -0.0023976000000000, -0.0004641100000000, -0.0004728300000000 ] - [ -0.0000250900000000, 0.0007678500000000, 0.0008583100000000 ] - [ -0.0005963300000000, -0.0001370600000000, 0.0006948100000000 ] - [ -0.0000162200000000, 0.0000425500000000, 0.0004923600000000 ] - [ 0.0000448400000000, -0.0000137200000000, 0.0005704700000000 ] - [ 0.0001602700000000, 0.0001096200000000, 0.0006029400000000 ] - [ -0.0000447300000000, -0.0001282500000000, 0.0005769300000000 ] - [ 0.0000958800000000, 0.0000533900000000, -0.0004594500000000 ] - [ -0.0001958100000000, -0.0001693000000000, -0.0005182000000000 ] - [ 0.0000982100000000, -0.0001331300000000, -0.0004947200000000 ] - [ -0.0001195600000000, 0.0000576200000000, -0.0005653000000000 ] - [ -0.0632885900000000, -0.0437946100000000, 0.0276657000000000 ] - [ 0.0005120800000000, 0.0002812300000000, -0.0000092600000000 ] - [ 0.0004913900000000, -0.0001238000000000, -0.0002373600000000 ] - [ 0.0005439100000000, 0.0006063100000000, -0.0000809700000000 ] - [ -0.0000439000000000, 0.0005539100000000, -0.0011855700000000 ] - [ 0.0001790700000000, -0.0002721100000000, 0.0001442400000000 ] - [ -0.0000302200000000, -0.0003955800000000, 0.0000841500000000 ] - [ 0.0004523400000000, 0.0025717100000000, 0.0016501000000000 ] - [ -0.0019237500000000, -0.0024895500000000, 0.0021960500000000 ] - [ 0.0008223000000000, 0.0000189900000000, -0.0001885500000000 ] - [ 0.0005602000000000, -0.0001013100000000, -0.0000921700000000 ] - [ 0.0004195500000000, 0.0002511700000000, -0.0000044500000000 ] - [ -0.0006256500000000, 0.0006873700000000, -0.0005501800000000 ] - [ -0.0007438800000000, -0.0001696600000000, -0.0000555700000000 ] - [ -0.0001011200000000, -0.0002244900000000, 0.0000653100000000 ] - [ -0.0000995700000000, 0.0014822400000000, -0.0002492100000000 ] - [ 0.0000007200000000, 0.0003163300000000, 0.0000217300000000 ] - [ 0.0000447400000000, 0.0005215600000000, -0.0002897900000000 ] - [ -0.0000671800000000, 0.0003634500000000, -0.0000687900000000 ] - [ 0.0000105000000000, 0.0003234300000000, 0.0000599100000000 ] - [ 0.0006132800000000, -0.0001929400000000, 0.0005173400000000 ] - [ 0.0003548800000000, -0.0001201800000000, -0.0000045800000000 ] - [ 0.0002477500000000, -0.0001734100000000, -0.0000138800000000 ] - [ 0.0003489500000000, -0.0001274500000000, 0.0000037900000000 ] - [ -0.0003090900000000, -0.0002002800000000, 0.0000304200000000 ] - [ -0.0001434200000000, -0.0003931300000000, -0.0003912700000000 ] - [ -0.0002828400000000, -0.0001662500000000, 0.0000343700000000 ] - [ -0.0002535500000000, -0.0001685800000000, -0.0000102100000000 ] - [ -0.0000156500000000, 0.0002982300000000, -0.0000201300000000 ] - [ 0.0000741100000000, 0.0003457500000000, -0.0000581600000000 ] - [ -0.0000795900000000, 0.0002567900000000, -0.0000994700000000 ] - [ 0.0000629400000000, 0.0003631000000000, 0.0000041600000000 ] - [ -0.0002469300000000, -0.0001684100000000, 0.0000151900000000 ] - [ -0.0003209200000000, -0.0001101200000000, 0.0000102000000000 ] - [ -0.0003285500000000, -0.0001208900000000, -0.0000846600000000 ] - [ -0.0002537900000000, -0.0001537800000000, -0.0000393800000000 ] - [ 0.0002795400000000, -0.0001637300000000, 0.0000075600000000 ] - [ 0.0002796800000000, -0.0001707800000000, -0.0000480400000000 ] - [ 0.0002544700000000, -0.0001788900000000, 0.0000055500000000 ] - [ 0.0002716100000000, -0.0001235500000000, -0.0000625300000000 ] - [ -0.0023416500000000, -0.0052966000000000, 0.0012073300000000 ] - [ 0.0022938700000000, -0.0005227200000000, 0.0002282600000000 ] - [ 0.0014577600000000, -0.0023838500000000, -0.0009574800000000 ] - [ 0.0023679800000000, 0.0024755700000000, -0.0006522400000000 ] - [ 0.0069777600000000, 0.0106401500000000, -0.0042472300000000 ] - [ 0.0041587400000000, -0.0014579200000000, 0.0000587300000000 ] - [ 0.0005362000000000, -0.0004892400000000, -0.0001789000000000 ] - [ 0.0004645800000000, 0.0018404000000000, 0.0007719000000000 ] - [ -0.0009329200000000, -0.0022631100000000, 0.0021407300000000 ] - [ -0.0006202600000000, 0.0004772200000000, -0.0003769000000000 ] - [ -0.0006336600000000, 0.0001580400000000, -0.0004724500000000 ] - [ 0.0081908100000000, -0.0080210000000000, -0.0103918900000000 ] - [ -0.0000256800000000, -0.0000747000000000, 0.0000014700000000 ] - [ -0.0000485400000000, 0.0001600600000000, 0.0000893200000000 ] - [ -0.0001227700000000, 0.0000002400000000, 0.0000203700000000 ] - [ 0.0001948400000000, 0.0000061700000000, 0.0001100100000000 ] - [ -0.0001630500000000, 0.0003451900000000, 0.0003821400000000 ] - [ 0.0014875800000000, 0.0003403700000000, 0.0021181100000000 ] - [ 0.0002644500000000, 0.0002048400000000, -0.0003807200000000 ] - [ 0.0001241200000000, -0.0000391900000000, -0.0001094600000000 ] - [ 0.0000967400000000, 0.0000061500000000, 0.0000338400000000 ] - [ -0.0000657400000000, -0.0000026000000000, -0.0000026600000000 ] - [ 0.0000054500000000, 0.0000341800000000, 0.0000096700000000 ] - [ -0.0000414700000000, -0.0000952800000000, 0.0000447700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031376400000000, -0.0016454600000000, -0.0014137000000000 ] - [ 0.0003605700000000, 0.0001115800000000, -0.0004520100000000 ] - [ 0.0003031600000000, -0.0003022800000000, -0.0008705500000000 ] - [ 0.0006168100000000, 0.0013704600000000, -0.0007339800000000 ] - [ -0.0398252300000000, -0.0455705700000000, 0.0198433500000000 ] - [ 0.0023900400000000, 0.0004431300000000, 0.0015641100000000 ] - [ 0.0000109300000000, -0.0007242400000000, 0.0002516600000000 ] - [ 0.0005398500000000, 0.0001582800000000, 0.0004113600000000 ] - [ 0.0000227400000000, -0.0000395200000000, 0.0006168800000000 ] - [ -0.0000392600000000, 0.0000156400000000, 0.0005423800000000 ] - [ -0.0001547600000000, -0.0001055300000000, 0.0005078000000000 ] - [ 0.0000500500000000, 0.0001296900000000, 0.0005330800000000 ] - [ -0.0001009700000000, -0.0000616900000000, -0.0006509000000000 ] - [ 0.0001894900000000, 0.0001672100000000, -0.0005924800000000 ] - [ -0.0000982200000000, 0.0001266900000000, -0.0006157700000000 ] - [ 0.0001209500000000, -0.0000623300000000, -0.0005436700000000 ] - [ 0.0635910200000000, 0.0451652300000000, -0.0282446300000000 ] - [ 0.0000298200000000, 0.0000835700000000, -0.0000131500000000 ] - [ 0.0000487200000000, 0.0004868800000000, 0.0002147100000000 ] - [ 0.0000100800000000, -0.0002375100000000, 0.0000554900000000 ] - [ 0.0000131000000000, -0.0011985200000000, 0.0012115900000000 ] - [ -0.0002211000000000, -0.0003746000000000, -0.0001195500000000 ] - [ -0.0000084300000000, -0.0002546300000000, -0.0000600500000000 ] - [ -0.0004914400000000, -0.0032092900000000, -0.0016150600000000 ] - [ 0.0025057400000000, 0.0027515600000000, -0.0021410300000000 ] - [ -0.0002409200000000, 0.0002753300000000, 0.0002198100000000 ] - [ 0.0000494600000000, 0.0003843200000000, 0.0001121600000000 ] - [ 0.0001753500000000, 0.0000346300000000, 0.0000315800000000 ] - [ 0.0000860700000000, -0.0003320000000000, 0.0005758000000000 ] - [ 0.0001755100000000, 0.0005421100000000, 0.0000759400000000 ] - [ -0.0004425700000000, 0.0005867200000000, -0.0000391600000000 ] - [ -0.0004408900000000, -0.0011188200000000, 0.0002770900000000 ] - [ -0.0000452200000000, 0.0003385400000000, 0.0000043100000000 ] - [ -0.0000888400000000, 0.0001334300000000, 0.0003103800000000 ] - [ 0.0000216300000000, 0.0002914800000000, 0.0000942900000000 ] - [ -0.0000558400000000, 0.0003309700000000, -0.0000339900000000 ] - [ -0.0000286700000000, -0.0000977100000000, -0.0005011500000000 ] - [ 0.0002327800000000, -0.0001698700000000, 0.0000306100000000 ] - [ 0.0003386700000000, -0.0001166400000000, 0.0000387200000000 ] - [ 0.0002362600000000, -0.0001615900000000, 0.0000197200000000 ] - [ -0.0002317200000000, -0.0001588000000000, -0.0000065900000000 ] - [ -0.0003985600000000, 0.0000290000000000, 0.0004097400000000 ] - [ -0.0002589400000000, -0.0001943200000000, -0.0000097300000000 ] - [ -0.0002888400000000, -0.0001906700000000, 0.0000323100000000 ] - [ 0.0000560100000000, 0.0003490400000000, -0.0000034100000000 ] - [ -0.0000320300000000, 0.0003037200000000, 0.0000326700000000 ] - [ 0.0001201000000000, 0.0003914600000000, 0.0000751900000000 ] - [ -0.0000226500000000, 0.0002851300000000, -0.0000269600000000 ] - [ -0.0003424300000000, -0.0001195600000000, -0.0000402400000000 ] - [ -0.0002687500000000, -0.0001778200000000, -0.0000350000000000 ] - [ -0.0002602800000000, -0.0001668600000000, 0.0000585800000000 ] - [ -0.0003349600000000, -0.0001337100000000, 0.0000142800000000 ] - [ 0.0002643700000000, -0.0001978600000000, -0.0000307600000000 ] - [ 0.0002645500000000, -0.0001926800000000, 0.0000222000000000 ] - [ 0.0002896100000000, -0.0001845800000000, -0.0000307600000000 ] - [ 0.0002715900000000, -0.0002376900000000, 0.0000374500000000 ] - [ 0.0023896300000000, 0.0046484100000000, -0.0012402600000000 ] - [ -0.0022389600000000, -0.0001308200000000, -0.0002470200000000 ] - [ -0.0014370600000000, 0.0017375500000000, 0.0009401900000000 ] - [ -0.0022937300000000, -0.0031171300000000, 0.0006067900000000 ] - [ -0.0077208200000000, -0.0105236200000000, 0.0042379700000000 ] - [ -0.0046848700000000, 0.0017211300000000, -0.0000858800000000 ] - [ -0.0011246300000000, 0.0007770900000000, 0.0001544400000000 ] - [ -0.0010416500000000, -0.0014792500000000, -0.0007767300000000 ] - [ 0.0009268600000000, 0.0022659900000000, -0.0021643800000000 ] - [ 0.0006270200000000, -0.0004787500000000, 0.0003740100000000 ] - [ 0.0006367700000000, -0.0001528200000000, 0.0004677500000000 ] - [ -0.0080681800000000, 0.0080675800000000, 0.0104141000000000 ] - [ 0.0000256200000000, 0.0000732200000000, 0.0000004200000000 ] - [ 0.0000494500000000, -0.0001591000000000, -0.0000881900000000 ] - [ 0.0001210300000000, -0.0000016000000000, -0.0000185100000000 ] - [ -0.0001885900000000, -0.0000039900000000, -0.0001087500000000 ] - [ 0.0001454500000000, -0.0003463400000000, -0.0003778400000000 ] - [ -0.0012680100000000, -0.0003224500000000, -0.0018842000000000 ] - [ -0.0002664600000000, -0.0002109300000000, 0.0003813100000000 ] - [ -0.0001225400000000, 0.0000406700000000, 0.0000954800000000 ] - [ -0.0000951800000000, -0.0000092700000000, -0.0000309300000000 ] - [ 0.0000641900000000, 0.0000000200000000, 0.0000025100000000 ] - [ -0.0000034100000000, -0.0000358100000000, -0.0000105000000000 ] - [ 0.0000422100000000, 0.0000917300000000, -0.0000427700000000 ]- atom: 17 displacement: [ -0.0050000000022814, 0.0086602540365272, 0.0000000000000000 ] forces: - [ 0.0002292800000000, 0.0054968700000000, 0.0013190800000000 ] - [ -0.0002419200000000, 0.0009165400000000, -0.0002994500000000 ] - [ 0.0030559400000000, -0.0008279600000000, -0.0006326700000000 ] - [ -0.0015910600000000, -0.0026233300000000, 0.0001399300000000 ] - [ 0.0161344100000000, 0.0599392200000000, -0.0177772900000000 ] - [ 0.0011711100000000, 0.0010504200000000, 0.0013535000000000 ] - [ 0.0001144800000000, -0.0028495300000000, 0.0006172600000000 ] - [ 0.0005108200000000, -0.0016272900000000, 0.0011656200000000 ] - [ -0.0000476200000000, 0.0001700900000000, 0.0006162000000000 ] - [ -0.0000732400000000, 0.0001954400000000, 0.0005230900000000 ] - [ 0.0000145400000000, -0.0001538500000000, 0.0004834800000000 ] - [ 0.0001188300000000, -0.0002765500000000, 0.0005596000000000 ] - [ 0.0001369500000000, 0.0001197100000000, -0.0007183000000000 ] - [ -0.0000355300000000, 0.0006267100000000, -0.0003311700000000 ] - [ -0.0000995100000000, -0.0002512000000000, -0.0006018000000000 ] - [ -0.0000322800000000, -0.0001972900000000, -0.0006336100000000 ] - [ -0.0058195900000000, -0.0998109100000000, 0.0066766400000000 ] - [ 0.0002348000000000, -0.0003698700000000, -0.0001595800000000 ] - [ -0.0000999200000000, 0.0014962700000000, 0.0001340800000000 ] - [ 0.0005020700000000, 0.0014373700000000, -0.0002007400000000 ] - [ 0.0008336500000000, 0.0001330800000000, -0.0013135900000000 ] - [ -0.0003720400000000, -0.0005401300000000, -0.0003051000000000 ] - [ -0.0003763800000000, -0.0002995500000000, -0.0000223600000000 ] - [ 0.0028911200000000, 0.0018843800000000, 0.0020138800000000 ] - [ 0.0012131000000000, 0.0009655100000000, -0.0023260400000000 ] - [ 0.0003107200000000, 0.0000979000000000, -0.0001988900000000 ] - [ -0.0034083600000000, 0.0026797600000000, 0.0022198100000000 ] - [ 0.0007219400000000, 0.0003370700000000, -0.0000012500000000 ] - [ -0.0005334200000000, -0.0033734500000000, 0.0004303300000000 ] - [ 0.0002634500000000, -0.0002500000000000, 0.0001304700000000 ] - [ -0.0014894700000000, 0.0022275200000000, -0.0006231100000000 ] - [ -0.0000082800000000, 0.0013694500000000, -0.0003427300000000 ] - [ -0.0000527100000000, 0.0002911400000000, -0.0000325400000000 ] - [ 0.0001024200000000, 0.0003935400000000, -0.0003794200000000 ] - [ 0.0000156500000000, 0.0003669700000000, 0.0000666800000000 ] - [ -0.0000815200000000, 0.0004125100000000, 0.0000276300000000 ] - [ 0.0001041600000000, -0.0001783000000000, 0.0000196900000000 ] - [ 0.0003004200000000, -0.0001936000000000, 0.0000006800000000 ] - [ 0.0003011600000000, -0.0001146600000000, 0.0000948300000000 ] - [ 0.0003196700000000, -0.0000917100000000, 0.0000169300000000 ] - [ -0.0002704800000000, -0.0002688800000000, 0.0000503900000000 ] - [ -0.0005175500000000, -0.0001248200000000, 0.0004412000000000 ] - [ -0.0002539200000000, -0.0000302000000000, 0.0000077400000000 ] - [ -0.0002709000000000, -0.0001037800000000, 0.0000673300000000 ] - [ -0.0000010000000000, 0.0002711800000000, -0.0000587600000000 ] - [ 0.0000389100000000, 0.0002208000000000, 0.0000413700000000 ] - [ 0.0000387700000000, 0.0003977900000000, 0.0000338400000000 ] - [ 0.0000605500000000, 0.0003981000000000, -0.0000044900000000 ] - [ -0.0003424700000000, -0.0001601400000000, -0.0000617700000000 ] - [ -0.0002483200000000, -0.0002206900000000, -0.0000171700000000 ] - [ -0.0002602200000000, -0.0001127000000000, -0.0000711800000000 ] - [ -0.0003997200000000, -0.0000498400000000, 0.0000709700000000 ] - [ 0.0002593500000000, -0.0002898400000000, 0.0000380600000000 ] - [ 0.0002543800000000, -0.0002874400000000, -0.0000160100000000 ] - [ 0.0002789700000000, -0.0000821900000000, 0.0000087300000000 ] - [ 0.0002231800000000, -0.0000077900000000, 0.0000275200000000 ] - [ 0.0001762500000000, 0.0142444900000000, -0.0040484500000000 ] - [ -0.0002945900000000, -0.0003030800000000, -0.0003561200000000 ] - [ -0.0022306600000000, 0.0030849700000000, 0.0005405600000000 ] - [ 0.0005511100000000, 0.0003086100000000, 0.0000698700000000 ] - [ 0.0018884200000000, -0.0013085300000000, -0.0007721300000000 ] - [ -0.0031598700000000, 0.0011808700000000, 0.0000720500000000 ] - [ -0.0022572900000000, 0.0016396700000000, 0.0000502500000000 ] - [ 0.0004835200000000, 0.0022805300000000, -0.0013326700000000 ] - [ -0.0008487500000000, -0.0007756700000000, 0.0004218700000000 ] - [ 0.0030303500000000, -0.0005207800000000, 0.0023315000000000 ] - [ -0.0003555800000000, 0.0002670200000000, 0.0000928100000000 ] - [ -0.0075024500000000, 0.0141216700000000, 0.0125745800000000 ] - [ -0.0001586700000000, 0.0000507200000000, -0.0000449000000000 ] - [ 0.0001693100000000, -0.0000703300000000, -0.0001054400000000 ] - [ 0.0000097700000000, -0.0000907300000000, -0.0000274200000000 ] - [ 0.0000976000000000, 0.0000364100000000, 0.0000377500000000 ] - [ -0.0001327900000000, 0.0004581700000000, -0.0000219000000000 ] - [ -0.0028940800000000, -0.0006272800000000, -0.0030691400000000 ] - [ -0.0002770500000000, -0.0020078600000000, 0.0010827900000000 ] - [ -0.0000673400000000, -0.0000411900000000, 0.0003133900000000 ] - [ -0.0000413000000000, 0.0000906700000000, -0.0000508400000000 ] - [ 0.0000138100000000, 0.0000184800000000, -0.0000094700000000 ] - [ 0.0000518900000000, -0.0000636900000000, -0.0000271400000000 ] - [ -0.0000790000000000, -0.0001010100000000, 0.0000106900000000 ]- atom: 17 displacement: [ 0.0050000000022814, -0.0086602540365272, 0.0000000000000000 ] forces: - [ -0.0002630100000000, -0.0054906300000000, -0.0024217300000000 ] - [ 0.0002345600000000, -0.0009310500000000, -0.0008099100000000 ] - [ -0.0030370200000000, 0.0008332000000000, -0.0004839600000000 ] - [ 0.0015837000000000, 0.0026077900000000, -0.0012428800000000 ] - [ -0.0172472400000000, -0.0613363200000000, 0.0194415200000000 ] - [ -0.0011566600000000, -0.0010342200000000, -0.0002402400000000 ] - [ -0.0001405200000000, 0.0028489100000000, 0.0005004800000000 ] - [ -0.0004944900000000, 0.0016327100000000, -0.0000450700000000 ] - [ 0.0000551900000000, -0.0001661900000000, 0.0004940300000000 ] - [ 0.0000787600000000, -0.0001926200000000, 0.0005874800000000 ] - [ -0.0000098100000000, 0.0001562500000000, 0.0006265900000000 ] - [ -0.0001148400000000, 0.0002784700000000, 0.0005493800000000 ] - [ -0.0001389400000000, -0.0001257200000000, -0.0003913900000000 ] - [ 0.0000333200000000, -0.0006233600000000, -0.0007831000000000 ] - [ 0.0001018800000000, 0.0002461200000000, -0.0005069200000000 ] - [ 0.0000321400000000, 0.0001903700000000, -0.0004763200000000 ] - [ 0.0077849000000000, 0.1012068100000000, -0.0080310900000000 ] - [ 0.0003024700000000, 0.0007285800000000, 0.0001352000000000 ] - [ 0.0006482000000000, -0.0011288200000000, -0.0001549600000000 ] - [ 0.0000358000000000, -0.0010850200000000, 0.0001721900000000 ] - [ -0.0008838400000000, -0.0007900100000000, 0.0013440300000000 ] - [ 0.0003344400000000, -0.0001046800000000, 0.0003284300000000 ] - [ 0.0003302100000000, -0.0003514400000000, 0.0000458900000000 ] - [ -0.0029024100000000, -0.0025481700000000, -0.0019911600000000 ] - [ -0.0006209700000000, -0.0006616800000000, 0.0023488100000000 ] - [ 0.0002772700000000, 0.0001900700000000, 0.0002220000000000 ] - [ 0.0039691700000000, -0.0023624100000000, -0.0021723000000000 ] - [ -0.0001306500000000, -0.0000431700000000, 0.0000234300000000 ] - [ -0.0000047200000000, 0.0037212700000000, -0.0004075400000000 ] - [ -0.0008105400000000, 0.0006202800000000, -0.0001076400000000 ] - [ 0.0009359700000000, -0.0018567700000000, 0.0006502300000000 ] - [ -0.0005377400000000, -0.0010080900000000, 0.0003634200000000 ] - [ 0.0000074500000000, 0.0003631700000000, 0.0000571100000000 ] - [ -0.0001445000000000, 0.0002578400000000, 0.0003983100000000 ] - [ -0.0000613400000000, 0.0002882900000000, -0.0000426900000000 ] - [ 0.0000366200000000, 0.0002423900000000, -0.0000032500000000 ] - [ 0.0004826300000000, -0.0001117600000000, 0.0000024400000000 ] - [ 0.0002864100000000, -0.0000969200000000, 0.0000248800000000 ] - [ 0.0002850000000000, -0.0001742800000000, -0.0000726400000000 ] - [ 0.0002657900000000, -0.0001970000000000, 0.0000065900000000 ] - [ -0.0002710500000000, -0.0000914900000000, -0.0000280600000000 ] - [ -0.0000222000000000, -0.0002389900000000, -0.0004247200000000 ] - [ -0.0002880100000000, -0.0003300500000000, 0.0000151900000000 ] - [ -0.0002702400000000, -0.0002553100000000, -0.0000445400000000 ] - [ 0.0000418900000000, 0.0003758900000000, 0.0000362300000000 ] - [ 0.0000025000000000, 0.0004278300000000, -0.0000648000000000 ] - [ 0.0000025500000000, 0.0002516500000000, -0.0000554500000000 ] - [ -0.0000197700000000, 0.0002503900000000, -0.0000172400000000 ] - [ -0.0002468900000000, -0.0001276400000000, 0.0000378300000000 ] - [ -0.0003406200000000, -0.0000673800000000, -0.0000068400000000 ] - [ -0.0003285800000000, -0.0001744300000000, 0.0000471000000000 ] - [ -0.0001882300000000, -0.0002365000000000, -0.0000934900000000 ] - [ 0.0002839400000000, -0.0000721600000000, -0.0000609500000000 ] - [ 0.0002894800000000, -0.0000758300000000, -0.0000078400000000 ] - [ 0.0002644700000000, -0.0002803800000000, -0.0000332400000000 ] - [ 0.0003200800000000, -0.0003532800000000, -0.0000496500000000 ] - [ -0.0001747600000000, -0.0152001300000000, 0.0040928800000000 ] - [ 0.0003389000000000, -0.0003583600000000, 0.0003282200000000 ] - [ 0.0022424500000000, -0.0036855400000000, -0.0005554700000000 ] - [ -0.0005261300000000, -0.0009934700000000, -0.0000928200000000 ] - [ -0.0024888600000000, 0.0016247700000000, 0.0007399000000000 ] - [ 0.0025823800000000, -0.0008900800000000, -0.0001002200000000 ] - [ 0.0016449300000000, -0.0013442300000000, -0.0000682400000000 ] - [ -0.0010920300000000, -0.0019744200000000, 0.0012755600000000 ] - [ 0.0008529100000000, 0.0007843300000000, -0.0004148200000000 ] - [ -0.0030551200000000, 0.0004950000000000, -0.0023469600000000 ] - [ 0.0003745200000000, -0.0002562400000000, -0.0000918100000000 ] - [ 0.0072458000000000, -0.0135733800000000, -0.0119548400000000 ] - [ 0.0001597000000000, -0.0000505300000000, 0.0000453900000000 ] - [ -0.0001678600000000, 0.0000664600000000, 0.0001047900000000 ] - [ -0.0000090700000000, 0.0000898200000000, 0.0000289700000000 ] - [ -0.0000944100000000, -0.0000347800000000, -0.0000377700000000 ] - [ 0.0001323800000000, -0.0004534400000000, 0.0000206500000000 ] - [ 0.0029894000000000, 0.0006640300000000, 0.0031743200000000 ] - [ 0.0002952500000000, 0.0020014100000000, -0.0010980900000000 ] - [ 0.0000600000000000, 0.0000481600000000, -0.0003156400000000 ] - [ 0.0000416400000000, -0.0000932500000000, 0.0000532400000000 ] - [ -0.0000148000000000, -0.0000206200000000, 0.0000088000000000 ] - [ -0.0000496900000000, 0.0000617100000000, 0.0000265800000000 ] - [ 0.0000805500000000, 0.0000982500000000, -0.0000098200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0036798800000000, -0.0055406700000000, -0.0010179300000000 ] - [ 0.0001170100000000, -0.0001455900000000, -0.0002601200000000 ] - [ 0.0014977500000000, -0.0003271200000000, 0.0001405400000000 ] - [ -0.0012458800000000, -0.0015542700000000, 0.0003228100000000 ] - [ -0.0213113900000000, -0.0404988800000000, 0.0339573500000000 ] - [ 0.0002069900000000, 0.0003366800000000, 0.0005645200000000 ] - [ 0.0006409200000000, -0.0001309900000000, 0.0005594000000000 ] - [ -0.0000475400000000, 0.0005960600000000, 0.0009108000000000 ] - [ 0.0003640300000000, -0.0000805100000000, 0.0003047500000000 ] - [ -0.0000670100000000, -0.0000442000000000, 0.0006033500000000 ] - [ -0.0001421200000000, 0.0001533900000000, 0.0005068500000000 ] - [ 0.0000310700000000, -0.0000944200000000, 0.0005733700000000 ] - [ -0.0006488500000000, -0.0001657100000000, -0.0001411100000000 ] - [ -0.0000893100000000, 0.0009608700000000, -0.0007484500000000 ] - [ 0.0000107600000000, -0.0001406300000000, -0.0006654300000000 ] - [ 0.0000526300000000, -0.0000214700000000, -0.0006010100000000 ] - [ 0.0283305000000000, 0.0246420800000000, -0.0622920100000000 ] - [ 0.0002719700000000, 0.0000115000000000, -0.0001184500000000 ] - [ 0.0000429500000000, 0.0002196600000000, -0.0002700300000000 ] - [ 0.0002094600000000, -0.0000689600000000, -0.0003131100000000 ] - [ -0.0013511900000000, -0.0024804400000000, 0.0019606300000000 ] - [ -0.0000564200000000, -0.0002603600000000, -0.0002188000000000 ] - [ -0.0003396100000000, -0.0003552700000000, -0.0002178900000000 ] - [ 0.0019860100000000, 0.0027211100000000, 0.0020727100000000 ] - [ 0.0004690300000000, -0.0024733500000000, 0.0020910400000000 ] - [ 0.0003247500000000, 0.0001467900000000, -0.0002548500000000 ] - [ -0.0018006600000000, 0.0014712800000000, 0.0010088100000000 ] - [ 0.0007122600000000, 0.0001387600000000, -0.0002531000000000 ] - [ -0.0008450500000000, 0.0000192800000000, 0.0011050100000000 ] - [ -0.0003398700000000, 0.0000853800000000, 0.0000263300000000 ] - [ -0.0005342700000000, 0.0007439600000000, -0.0005110500000000 ] - [ -0.0002176500000000, 0.0008886100000000, -0.0005097100000000 ] - [ 0.0000583900000000, 0.0003096100000000, 0.0000789900000000 ] - [ -0.0000180400000000, -0.0002600000000000, 0.0002668900000000 ] - [ -0.0000361600000000, 0.0003550700000000, 0.0000704100000000 ] - [ -0.0000192800000000, 0.0003339100000000, 0.0000674100000000 ] - [ 0.0009742800000000, -0.0000929100000000, 0.0002560700000000 ] - [ 0.0003201700000000, -0.0002214000000000, 0.0000706400000000 ] - [ 0.0003302700000000, -0.0001125700000000, 0.0000788100000000 ] - [ 0.0002314800000000, -0.0001253100000000, 0.0000668500000000 ] - [ -0.0002515500000000, -0.0001261800000000, 0.0000701300000000 ] - [ -0.0006655100000000, 0.0000831400000000, 0.0007777200000000 ] - [ -0.0002485500000000, -0.0001734700000000, 0.0000896500000000 ] - [ -0.0002909400000000, -0.0001290300000000, 0.0000035300000000 ] - [ -0.0000247600000000, 0.0002865700000000, 0.0000845900000000 ] - [ 0.0000660700000000, 0.0002506100000000, 0.0000518900000000 ] - [ 0.0000748000000000, 0.0003023100000000, 0.0000518500000000 ] - [ 0.0000282300000000, 0.0003456500000000, 0.0000163700000000 ] - [ -0.0001668500000000, -0.0001352100000000, 0.0002035800000000 ] - [ -0.0003120900000000, -0.0001585000000000, 0.0000346800000000 ] - [ -0.0002731800000000, -0.0001869900000000, 0.0002055200000000 ] - [ -0.0003502400000000, -0.0000792700000000, 0.0000502900000000 ] - [ 0.0002354800000000, -0.0001582700000000, 0.0000278400000000 ] - [ 0.0002897200000000, -0.0002501700000000, 0.0000282900000000 ] - [ 0.0002892100000000, -0.0002172800000000, 0.0000454600000000 ] - [ 0.0002215600000000, -0.0001986100000000, 0.0000383800000000 ] - [ -0.0007250900000000, 0.0050254800000000, -0.0038988900000000 ] - [ 0.0000846900000000, -0.0001677500000000, -0.0002556200000000 ] - [ -0.0012726000000000, -0.0004777500000000, -0.0006234800000000 ] - [ 0.0001155900000000, -0.0004665400000000, -0.0004735200000000 ] - [ 0.0025575000000000, 0.0032182500000000, -0.0039110800000000 ] - [ 0.0002433100000000, -0.0002607200000000, -0.0004788700000000 ] - [ -0.0001921300000000, 0.0004798000000000, -0.0002542500000000 ] - [ 0.0001251900000000, -0.0006897400000000, -0.0006049500000000 ] - [ 0.0006102700000000, -0.0011777400000000, 0.0022460900000000 ] - [ 0.0006803600000000, 0.0000992100000000, 0.0023940700000000 ] - [ 0.0000016200000000, 0.0000951400000000, 0.0006806300000000 ] - [ -0.0101066300000000, 0.0158125900000000, 0.0204138700000000 ] - [ 0.0000274600000000, -0.0001071400000000, -0.0002219900000000 ] - [ 0.0000220900000000, -0.0002086100000000, -0.0003123700000000 ] - [ -0.0000870200000000, 0.0000666200000000, -0.0001137700000000 ] - [ 0.0003042900000000, 0.0002718200000000, -0.0003344900000000 ] - [ 0.0000449100000000, 0.0000580000000000, 0.0005879000000000 ] - [ 0.0049739900000000, 0.0003241000000000, 0.0032965400000000 ] - [ -0.0003776100000000, -0.0001257600000000, 0.0009422600000000 ] - [ 0.0000014000000000, -0.0001079800000000, 0.0002678200000000 ] - [ -0.0000120400000000, -0.0000675300000000, -0.0002490800000000 ] - [ -0.0000445900000000, -0.0000210000000000, -0.0000446400000000 ] - [ 0.0000192800000000, 0.0000028900000000, -0.0000560200000000 ] - [ -0.0000080900000000, 0.0000300700000000, -0.0000472500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0036117100000000, 0.0054792200000000, -0.0000096000000000 ] - [ -0.0001185300000000, 0.0001327100000000, -0.0008523700000000 ] - [ -0.0014966800000000, 0.0003212100000000, -0.0012509100000000 ] - [ 0.0012440700000000, 0.0015559500000000, -0.0014372500000000 ] - [ 0.0212257100000000, 0.0403255700000000, -0.0333066700000000 ] - [ -0.0001920000000000, -0.0003250900000000, 0.0005508700000000 ] - [ -0.0006372900000000, 0.0001309500000000, 0.0005579800000000 ] - [ -0.0000157600000000, -0.0005893100000000, 0.0001880600000000 ] - [ -0.0003619100000000, 0.0000838400000000, 0.0008096500000000 ] - [ 0.0000698300000000, 0.0000465000000000, 0.0005048600000000 ] - [ 0.0001478800000000, -0.0001500800000000, 0.0006031900000000 ] - [ -0.0000268500000000, 0.0000991300000000, 0.0005363300000000 ] - [ 0.0006567900000000, 0.0001639700000000, -0.0009827900000000 ] - [ 0.0000991800000000, -0.0009888800000000, -0.0003615700000000 ] - [ -0.0000110000000000, 0.0001355400000000, -0.0004457600000000 ] - [ -0.0000525600000000, 0.0000136000000000, -0.0005080400000000 ] - [ -0.0275843400000000, -0.0246232800000000, 0.0622497900000000 ] - [ 0.0002678400000000, 0.0003468900000000, 0.0000978600000000 ] - [ 0.0004946800000000, 0.0001439900000000, 0.0002494300000000 ] - [ 0.0003452300000000, 0.0004368000000000, 0.0002938600000000 ] - [ 0.0013092100000000, 0.0018240900000000, -0.0019221200000000 ] - [ 0.0000142800000000, -0.0003854900000000, 0.0002378700000000 ] - [ 0.0002962100000000, -0.0002921300000000, 0.0002388500000000 ] - [ -0.0020168800000000, -0.0033600200000000, -0.0020365300000000 ] - [ 0.0001287000000000, 0.0027312000000000, -0.0020463600000000 ] - [ 0.0002615900000000, 0.0001412900000000, 0.0002772200000000 ] - [ 0.0023845300000000, -0.0011812100000000, -0.0009810400000000 ] - [ -0.0001196600000000, 0.0001472600000000, 0.0002788100000000 ] - [ 0.0002813800000000, 0.0003341800000000, -0.0010438400000000 ] - [ -0.0002078000000000, 0.0002815100000000, -0.0000035400000000 ] - [ -0.0000075500000000, -0.0003784700000000, 0.0005330200000000 ] - [ -0.0003217500000000, -0.0005242300000000, 0.0005343800000000 ] - [ -0.0001065300000000, 0.0003441900000000, -0.0000570600000000 ] - [ -0.0000329400000000, 0.0009239900000000, -0.0002337900000000 ] - [ -0.0000095100000000, 0.0002991700000000, -0.0000483200000000 ] - [ -0.0000269700000000, 0.0003200200000000, -0.0000460900000000 ] - [ -0.0004063600000000, -0.0001971300000000, -0.0002447800000000 ] - [ 0.0002640600000000, -0.0000656000000000, -0.0000484400000000 ] - [ 0.0002552800000000, -0.0001757900000000, -0.0000571800000000 ] - [ 0.0003539300000000, -0.0001630900000000, -0.0000467600000000 ] - [ -0.0002886600000000, -0.0002354200000000, -0.0000499400000000 ] - [ 0.0001353800000000, -0.0004514200000000, -0.0007773900000000 ] - [ -0.0002925400000000, -0.0001877500000000, -0.0000685500000000 ] - [ -0.0002482700000000, -0.0002304600000000, 0.0000159400000000 ] - [ 0.0000677300000000, 0.0003596500000000, -0.0001035000000000 ] - [ -0.0000253800000000, 0.0003996900000000, -0.0000721100000000 ] - [ -0.0000335100000000, 0.0003447900000000, -0.0000720800000000 ] - [ 0.0000132900000000, 0.0003013000000000, -0.0000358000000000 ] - [ -0.0004263500000000, -0.0001510300000000, -0.0002297000000000 ] - [ -0.0002751900000000, -0.0001279600000000, -0.0000559000000000 ] - [ -0.0003155100000000, -0.0000987900000000, -0.0002276800000000 ] - [ -0.0002370400000000, -0.0002067700000000, -0.0000720700000000 ] - [ 0.0003062500000000, -0.0002058100000000, -0.0000490600000000 ] - [ 0.0002517900000000, -0.0001111500000000, -0.0000487500000000 ] - [ 0.0002529300000000, -0.0001455100000000, -0.0000672100000000 ] - [ 0.0003219000000000, -0.0001645100000000, -0.0000588700000000 ] - [ 0.0007844700000000, -0.0056429400000000, 0.0038939500000000 ] - [ -0.0000365400000000, -0.0004823300000000, 0.0002304500000000 ] - [ 0.0013331200000000, -0.0001930700000000, 0.0005885700000000 ] - [ -0.0000596600000000, -0.0001981900000000, 0.0004624300000000 ] - [ -0.0031331600000000, -0.0028947700000000, 0.0038818500000000 ] - [ -0.0008499100000000, 0.0005611400000000, 0.0004572000000000 ] - [ -0.0003979900000000, -0.0001884800000000, 0.0002318800000000 ] - [ -0.0006736800000000, 0.0010391600000000, 0.0006073500000000 ] - [ -0.0006152500000000, 0.0011670400000000, -0.0022356800000000 ] - [ -0.0006765700000000, -0.0001131600000000, -0.0023887800000000 ] - [ 0.0000011300000000, -0.0000860900000000, -0.0006871600000000 ] - [ 0.0098391100000000, -0.0153046800000000, -0.0201778400000000 ] - [ -0.0000271900000000, 0.0001086800000000, 0.0002222800000000 ] - [ -0.0000216600000000, 0.0002099900000000, 0.0003132800000000 ] - [ 0.0000918000000000, -0.0000693000000000, 0.0001149600000000 ] - [ -0.0003144400000000, -0.0002731600000000, 0.0003324500000000 ] - [ -0.0000480300000000, -0.0000536800000000, -0.0005852700000000 ] - [ -0.0047883500000000, -0.0003129800000000, -0.0032403400000000 ] - [ 0.0003759600000000, 0.0001198500000000, -0.0009395400000000 ] - [ -0.0000008000000000, 0.0001063000000000, -0.0002789200000000 ] - [ 0.0000126500000000, 0.0000663300000000, 0.0002541300000000 ] - [ 0.0000444000000000, 0.0000184100000000, 0.0000438400000000 ] - [ -0.0000166300000000, -0.0000056200000000, 0.0000550200000000 ] - [ 0.0000112000000000, -0.0000302800000000, 0.0000453500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0106716900000000, 0.0130376500000000, -0.0019676700000000 ] - [ 0.0089179500000000, -0.0025504100000000, -0.0028824500000000 ] - [ -0.0001470100000000, -0.0021240200000000, -0.0005570800000000 ] - [ -0.0037434400000000, 0.0067690100000000, 0.0032011800000000 ] - [ 0.0089003100000000, 0.0025809300000000, -0.0017853800000000 ] - [ 0.0106294700000000, -0.0129996100000000, -0.0008793300000000 ] - [ -0.0001424300000000, 0.0021129700000000, 0.0005572300000000 ] - [ -0.0036894500000000, -0.0067000000000000, 0.0043135700000000 ] - [ -0.0004852100000000, 0.0004909300000000, 0.0003005100000000 ] - [ 0.0002937600000000, -0.0001204700000000, 0.0005543900000000 ] - [ -0.0002338200000000, -0.0003920800000000, 0.0006747300000000 ] - [ 0.0004080300000000, 0.0002648700000000, 0.0006885400000000 ] - [ -0.0004843200000000, -0.0004917100000000, -0.0008074200000000 ] - [ 0.0002919000000000, 0.0001202700000000, -0.0005544500000000 ] - [ 0.0004015200000000, -0.0002674600000000, -0.0004205200000000 ] - [ -0.0002364300000000, 0.0003915900000000, -0.0004361500000000 ] - [ -0.0006583400000000, -0.0013336800000000, 0.0006004200000000 ] - [ -0.0003487400000000, 0.0033260400000000, 0.0006642800000000 ] - [ -0.0003597200000000, -0.0006030300000000, -0.0000101600000000 ] - [ 0.0084054600000000, -0.0036781200000000, -0.0100025600000000 ] - [ 0.0160127700000000, -0.0039957100000000, 0.0188554800000000 ] - [ -0.0019864100000000, -0.0006210100000000, -0.0002360600000000 ] - [ 0.0003894400000000, 0.0004331400000000, 0.0000897100000000 ] - [ -0.0002742300000000, -0.0022082400000000, -0.0013118900000000 ] - [ -0.0032198400000000, -0.0006251000000000, 0.0007193000000000 ] - [ 0.0057085100000000, -0.0062220400000000, -0.0083716500000000 ] - [ 0.0001574000000000, 0.0000140500000000, -0.0000670400000000 ] - [ 0.0014831300000000, -0.0004263700000000, -0.0004173800000000 ] - [ -0.0009006100000000, -0.0029805100000000, 0.0006929900000000 ] - [ -0.0012030200000000, 0.0017066600000000, 0.0006254400000000 ] - [ -0.0009118500000000, 0.0009751300000000, 0.0000104900000000 ] - [ 0.0078524600000000, 0.0039625800000000, -0.0099410200000000 ] - [ 0.0000999100000000, 0.0003151300000000, -0.0000955800000000 ] - [ -0.0001050400000000, 0.0003025500000000, 0.0001146900000000 ] - [ -0.0000404500000000, 0.0004429800000000, 0.0000923000000000 ] - [ -0.0001670800000000, 0.0002216000000000, -0.0001803200000000 ] - [ 0.0004312500000000, -0.0001952300000000, 0.0001802300000000 ] - [ 0.0001594700000000, -0.0001527600000000, -0.0000024600000000 ] - [ 0.0001809400000000, -0.0001203400000000, 0.0000910700000000 ] - [ 0.0004716500000000, -0.0001560800000000, -0.0003781600000000 ] - [ -0.0000791800000000, 0.0000405000000000, 0.0003203600000000 ] - [ -0.0003918400000000, -0.0002411100000000, -0.0000788800000000 ] - [ -0.0003190100000000, -0.0000139200000000, 0.0000323900000000 ] - [ -0.0002961800000000, -0.0003787500000000, 0.0000376100000000 ] - [ 0.0001443800000000, 0.0003354000000000, -0.0001175300000000 ] - [ -0.0000614200000000, 0.0003481700000000, 0.0000919900000000 ] - [ -0.0001224800000000, 0.0004290800000000, -0.0002027400000000 ] - [ 0.0000029400000000, 0.0002085400000000, 0.0000712300000000 ] - [ -0.0001553700000000, -0.0000916400000000, 0.0001593900000000 ] - [ -0.0004275900000000, -0.0001353200000000, -0.0000247700000000 ] - [ -0.0001155800000000, -0.0001303700000000, -0.0004031400000000 ] - [ -0.0004079700000000, -0.0001663300000000, 0.0000688800000000 ] - [ 0.0004631100000000, -0.0004036100000000, 0.0002981300000000 ] - [ 0.0001498100000000, -0.0001213200000000, -0.0001003800000000 ] - [ 0.0002459400000000, 0.0000170200000000, 0.0000155900000000 ] - [ 0.0002217300000000, -0.0003477000000000, 0.0000113300000000 ] - [ -0.0019346600000000, -0.0000355900000000, -0.0002590100000000 ] - [ 0.0153478600000000, 0.0033756000000000, 0.0180701300000000 ] - [ 0.0004306900000000, -0.0010866900000000, 0.0000678300000000 ] - [ -0.0002241000000000, 0.0015318700000000, -0.0013321900000000 ] - [ 0.0050943100000000, 0.0067176200000000, -0.0086017800000000 ] - [ -0.0038328600000000, 0.0009060200000000, 0.0006987000000000 ] - [ -0.0004345800000000, 0.0002770400000000, -0.0000910000000000 ] - [ 0.0008860100000000, 0.0007060100000000, -0.0004453400000000 ] - [ -0.0828398400000000, -0.0002243400000000, -0.0000091300000000 ] - [ 0.0045695100000000, 0.0000039400000000, -0.0002864500000000 ] - [ 0.0007900500000000, -0.0021790300000000, 0.0001447300000000 ] - [ 0.0008001500000000, 0.0021793800000000, 0.0001412600000000 ] - [ -0.0008143800000000, -0.0000010700000000, 0.0000003800000000 ] - [ 0.0007144900000000, -0.0000006000000000, 0.0001853600000000 ] - [ 0.0000421400000000, -0.0003893900000000, -0.0000917700000000 ] - [ 0.0000425300000000, 0.0003885100000000, -0.0000922600000000 ] - [ -0.0018397300000000, 0.0000077600000000, 0.0012953100000000 ] - [ 0.0009880900000000, -0.0000012500000000, -0.0000001300000000 ] - [ 0.0004430700000000, -0.0013220800000000, -0.0006530100000000 ] - [ 0.0004162700000000, 0.0012988800000000, -0.0006440700000000 ] - [ 0.0000236200000000, 0.0001040000000000, -0.0000048700000000 ] - [ 0.0000237600000000, -0.0001072300000000, -0.0000073800000000 ] - [ 0.0000840700000000, -0.0000012400000000, -0.0000004000000000 ] - [ -0.0001572900000000, -0.0000008300000000, 0.0000138200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0072579600000000, 0.0118308100000000, -0.0061677200000000 ] - [ -0.0138747700000000, 0.0003701700000000, -0.0061677200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018454700000000 ] - [ 0.0066168100000000, -0.0122009800000000, -0.0061677200000000 ] - [ -0.0138899700000000, -0.0003716200000000, -0.0050892600000000 ] - [ 0.0072668200000000, -0.0118432500000000, -0.0050892600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007336300000000 ] - [ 0.0066231500000000, 0.0122148700000000, -0.0050892600000000 ] - [ -0.0000315000000000, 0.0006427600000000, 0.0007681400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007005400000000 ] - [ 0.0005724000000000, -0.0002941000000000, 0.0007681400000000 ] - [ -0.0005409000000000, -0.0003486600000000, 0.0007681400000000 ] - [ -0.0000302400000000, -0.0006431600000000, -0.0003354300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004024200000000 ] - [ -0.0005418700000000, 0.0003477700000000, -0.0003354300000000 ] - [ 0.0005721100000000, 0.0002953900000000, -0.0003354300000000 ] - [ 0.0024389100000000, 0.0019110600000000, 0.0022225300000000 ] - [ -0.0000942600000000, 0.0026634400000000, 0.0023680200000000 ] - [ -0.0001876200000000, 0.0000193800000000, 0.0006597600000000 ] - [ -0.0099921700000000, 0.0080864100000000, 0.0200982900000000 ] - [ 0.0125278100000000, -0.0052577100000000, 0.0204956700000000 ] - [ 0.0023248600000000, 0.0005845800000000, 0.0024146800000000 ] - [ 0.0000742000000000, -0.0008264400000000, 0.0007072900000000 ] - [ 0.0004015700000000, 0.0023860200000000, 0.0022596800000000 ] - [ -0.0022671400000000, -0.0008452300000000, 0.0022596800000000 ] - [ -0.0017105900000000, 0.0134782500000000, 0.0204956700000000 ] - [ 0.0006786200000000, 0.0004774800000000, 0.0007072900000000 ] - [ -0.0016686900000000, 0.0017211000000000, 0.0024146800000000 ] - [ -0.0006561700000000, -0.0023056800000000, 0.0024146800000000 ] - [ 0.0018655600000000, -0.0015407800000000, 0.0022596800000000 ] - [ -0.0007528200000000, 0.0003489700000000, 0.0007072900000000 ] - [ -0.0108172100000000, -0.0082205500000000, 0.0204956700000000 ] - [ -0.0000628200000000, 0.0003580900000000, -0.0001980600000000 ] - [ -0.0000451700000000, 0.0003257900000000, -0.0000901700000000 ] - [ 0.0000201100000000, 0.0001843500000000, -0.0003093000000000 ] - [ -0.0001227900000000, 0.0002904900000000, -0.0002883300000000 ] - [ 0.0003129700000000, -0.0000389000000000, -0.0002883300000000 ] - [ 0.0003047300000000, -0.0001237800000000, -0.0000901700000000 ] - [ 0.0003415200000000, -0.0001246500000000, -0.0001980600000000 ] - [ 0.0001496000000000, -0.0001095900000000, -0.0003093000000000 ] - [ -0.0001697100000000, -0.0000747600000000, -0.0003093000000000 ] - [ -0.0002595600000000, -0.0002020100000000, -0.0000901700000000 ] - [ -0.0001901800000000, -0.0002515900000000, -0.0002883300000000 ] - [ -0.0002787100000000, -0.0002334500000000, -0.0001980600000000 ] - [ -0.0000270900000000, 0.0003068400000000, -0.0002475800000000 ] - [ -0.0000102900000000, 0.0003383500000000, -0.0001396800000000 ] - [ -0.0000877100000000, 0.0003739900000000, -0.0003384000000000 ] - [ 0.0000551200000000, 0.0004805000000000, -0.0003582800000000 ] - [ -0.0002800300000000, -0.0002629600000000, -0.0003384000000000 ] - [ -0.0002878700000000, -0.0001780900000000, -0.0001396800000000 ] - [ -0.0004436900000000, -0.0001925100000000, -0.0003582800000000 ] - [ -0.0002521900000000, -0.0001768800000000, -0.0002475800000000 ] - [ 0.0003885700000000, -0.0002879900000000, -0.0003582800000000 ] - [ 0.0002981700000000, -0.0001602600000000, -0.0001396800000000 ] - [ 0.0002792700000000, -0.0001299600000000, -0.0002475800000000 ] - [ 0.0003677400000000, -0.0001110300000000, -0.0003384000000000 ] - [ 0.0023537300000000, -0.0012500900000000, 0.0023680200000000 ] - [ 0.0119991200000000, 0.0046102700000000, 0.0200982900000000 ] - [ 0.0001106000000000, 0.0001527900000000, 0.0006597600000000 ] - [ 0.0004355700000000, -0.0030676900000000, 0.0022225300000000 ] - [ -0.0020069500000000, -0.0126966800000000, 0.0200982900000000 ] - [ -0.0028744800000000, 0.0011566300000000, 0.0022225300000000 ] - [ 0.0000770200000000, -0.0001721700000000, 0.0006597600000000 ] - [ -0.0022594800000000, -0.0014133500000000, 0.0023680200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0947975500000000 ] - [ -0.0002860600000000, 0.0000023300000000, -0.0042115600000000 ] - [ 0.0001410100000000, -0.0002489000000000, -0.0042115600000000 ] - [ 0.0001450400000000, 0.0002465700000000, -0.0042115600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014326700000000 ] - [ 0.0001846300000000, 0.0000000600000000, 0.0005368800000000 ] - [ -0.0000923700000000, 0.0001598700000000, 0.0005368800000000 ] - [ -0.0000922600000000, -0.0001599300000000, 0.0005368800000000 ] - [ 0.0010900600000000, 0.0000149700000000, -0.0026815000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018257500000000 ] - [ -0.0005320700000000, -0.0009515000000000, -0.0026815000000000 ] - [ -0.0005579900000000, 0.0009365400000000, -0.0026815000000000 ] - [ 0.0000211800000000, -0.0000362600000000, 0.0003618100000000 ] - [ 0.0000208100000000, 0.0000364700000000, 0.0003618100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001591600000000 ] - [ -0.0000419900000000, -0.0000002100000000, 0.0003618100000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027381700000000, -0.0059639700000000, -0.0003564300000000 ] - [ 0.0034110600000000, 0.0003464500000000, -0.0017065700000000 ] - [ -0.0023656500000000, -0.0021810100000000, 0.0003928600000000 ] - [ 0.0000882800000000, 0.0004854200000000, -0.0005567700000000 ] - [ 0.0034541000000000, -0.0003527300000000, -0.0005991900000000 ] - [ 0.0027083400000000, 0.0059199300000000, 0.0007533700000000 ] - [ -0.0023758500000000, 0.0021827200000000, 0.0015166900000000 ] - [ 0.0000867900000000, -0.0004887600000000, 0.0005567900000000 ] - [ -0.0003081500000000, 0.0000193700000000, 0.0005552100000000 ] - [ 0.0003366500000000, -0.0000323200000000, 0.0005353700000000 ] - [ 0.0000187100000000, -0.0001852900000000, 0.0005713600000000 ] - [ 0.0000438600000000, 0.0001640400000000, 0.0005578700000000 ] - [ -0.0003106100000000, -0.0000206900000000, -0.0005552500000000 ] - [ 0.0003311500000000, 0.0000306900000000, -0.0005739600000000 ] - [ 0.0000421500000000, -0.0001674200000000, -0.0005521700000000 ] - [ 0.0000167500000000, 0.0001841300000000, -0.0005384700000000 ] - [ 0.0001239200000000, -0.0000647700000000, 0.0000334600000000 ] - [ 0.0015637400000000, -0.0024005300000000, 0.0047793800000000 ] - [ 0.0005372300000000, 0.0000038800000000, -0.0003886900000000 ] - [ 0.0003939600000000, 0.0001793300000000, -0.0000094500000000 ] - [ 0.0004409200000000, 0.0003777700000000, 0.0000351700000000 ] - [ -0.0016119700000000, -0.0011868200000000, 0.0000943100000000 ] - [ 0.0008849900000000, -0.0002545500000000, -0.0021495800000000 ] - [ -0.0000264000000000, -0.0004384500000000, -0.0000812200000000 ] - [ -0.0012743700000000, 0.0014091500000000, 0.0003095700000000 ] - [ -0.0007374600000000, 0.0018563000000000, -0.0026861600000000 ] - [ 0.0008442700000000, 0.0000838500000000, -0.0000595500000000 ] - [ 0.0002497400000000, 0.0002007100000000, 0.0001051200000000 ] - [ 0.0011892300000000, 0.0028049600000000, 0.0049843200000000 ] - [ -0.0004338600000000, 0.0004204000000000, 0.0000600400000000 ] - [ -0.0000069900000000, 0.0003593500000000, -0.0003642500000000 ] - [ -0.0001485600000000, 0.0001844100000000, 0.0000120800000000 ] - [ 0.0000765100000000, 0.0003159300000000, -0.0000398500000000 ] - [ -0.0001028700000000, 0.0003398400000000, 0.0000058000000000 ] - [ -0.0000702600000000, 0.0004233200000000, 0.0000421600000000 ] - [ -0.0000133900000000, 0.0002848900000000, 0.0000167400000000 ] - [ 0.0004054700000000, -0.0001422300000000, 0.0000748600000000 ] - [ 0.0000646100000000, -0.0001586800000000, -0.0000099800000000 ] - [ 0.0002831700000000, -0.0001106600000000, 0.0000502000000000 ] - [ 0.0002956100000000, -0.0001798200000000, -0.0000017800000000 ] - [ -0.0001752900000000, -0.0001729400000000, -0.0000019400000000 ] - [ -0.0003354100000000, -0.0002012800000000, -0.0000341500000000 ] - [ -0.0002660000000000, -0.0001189000000000, 0.0000287900000000 ] - [ -0.0003124800000000, -0.0002958900000000, 0.0000003000000000 ] - [ 0.0001204700000000, 0.0003333900000000, -0.0000620100000000 ] - [ -0.0000595300000000, 0.0003101400000000, -0.0000161500000000 ] - [ 0.0000305000000000, 0.0003654900000000, -0.0000051000000000 ] - [ -0.0000265500000000, 0.0002273700000000, 0.0000206700000000 ] - [ -0.0001814800000000, -0.0001461100000000, 0.0000526900000000 ] - [ -0.0005233000000000, -0.0001295100000000, -0.0000320900000000 ] - [ -0.0002909400000000, -0.0001074900000000, -0.0000237000000000 ] - [ -0.0003038500000000, -0.0001765800000000, 0.0000283300000000 ] - [ 0.0003662500000000, -0.0001887900000000, -0.0000232200000000 ] - [ 0.0002057800000000, -0.0001607100000000, -0.0000552200000000 ] - [ 0.0002289500000000, -0.0000653100000000, -0.0000206000000000 ] - [ 0.0002754000000000, -0.0002422400000000, 0.0000070900000000 ] - [ -0.0015727400000000, 0.0005402200000000, 0.0000684700000000 ] - [ 0.0004821900000000, -0.0010278800000000, 0.0000142800000000 ] - [ 0.0009411300000000, -0.0003836500000000, -0.0021802400000000 ] - [ 0.0000140900000000, -0.0002108800000000, -0.0001063300000000 ] - [ -0.0013715200000000, -0.0016112700000000, -0.0027455200000000 ] - [ -0.0018573400000000, -0.0011213000000000, 0.0002802300000000 ] - [ 0.0002584800000000, 0.0002069200000000, -0.0000839800000000 ] - [ -0.0003349300000000, 0.0000887000000000, 0.0000797100000000 ] - [ -0.0018389700000000, -0.0000068600000000, 0.0010902600000000 ] - [ 0.0009882200000000, 0.0000023800000000, 0.0000002400000000 ] - [ 0.0004212000000000, -0.0013020800000000, -0.0005419600000000 ] - [ 0.0004394500000000, 0.0013175800000000, -0.0005485700000000 ] - [ -0.0001586100000000, -0.0000007500000000, -0.0000422400000000 ] - [ 0.0000830800000000, -0.0000008400000000, 0.0000005600000000 ] - [ 0.0000238100000000, -0.0001068000000000, 0.0000194900000000 ] - [ 0.0000240900000000, 0.0001056300000000, 0.0000218800000000 ] - [ -0.0069152800000000, 0.0000379200000000, -0.0000010000000000 ] - [ 0.0006598200000000, 0.0000044100000000, -0.0000557100000000 ] - [ 0.0000647800000000, -0.0003455100000000, 0.0000281300000000 ] - [ 0.0000637600000000, 0.0003405600000000, 0.0000240900000000 ] - [ 0.0000112900000000, -0.0000328600000000, 0.0000058900000000 ] - [ 0.0000104400000000, 0.0000296800000000, 0.0000040300000000 ] - [ -0.0000417100000000, -0.0000009000000000, -0.0000091100000000 ] - [ 0.0000097100000000, -0.0000012200000000, 0.0000003000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0020086700000000, -0.0047135900000000, -0.0026704200000000 ] - [ -0.0050864300000000, 0.0006172300000000, -0.0026704200000000 ] - [ 0.0030777500000000, 0.0040963600000000, -0.0026704200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006970600000000 ] - [ -0.0050797500000000, -0.0006072200000000, -0.0015609700000000 ] - [ 0.0020140000000000, 0.0047028100000000, -0.0015609700000000 ] - [ 0.0030657500000000, -0.0040955800000000, -0.0015609700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004009300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009098100000000 ] - [ 0.0001252500000000, -0.0000154900000000, 0.0005593000000000 ] - [ -0.0000492100000000, 0.0001162100000000, 0.0005593000000000 ] - [ -0.0000760400000000, -0.0001007200000000, 0.0005593000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001901000000000 ] - [ 0.0001250700000000, 0.0000154000000000, -0.0005388300000000 ] - [ -0.0000758800000000, 0.0001006100000000, -0.0005388300000000 ] - [ -0.0000492000000000, -0.0001160200000000, -0.0005388300000000 ] - [ 0.0006584100000000, 0.0003778600000000, 0.0005626700000000 ] - [ 0.0022088300000000, -0.0022584500000000, 0.0032118600000000 ] - [ -0.0001029600000000, 0.0012231000000000, 0.0009160700000000 ] - [ 0.0001757900000000, 0.0004870100000000, 0.0002494000000000 ] - [ -0.0000403000000000, 0.0000947100000000, 0.0006125600000000 ] - [ 0.0010710400000000, -0.0001426500000000, 0.0009676900000000 ] - [ -0.0031830900000000, 0.0002307800000000, 0.0033265300000000 ] - [ 0.0002956600000000, -0.0002686200000000, 0.0002989900000000 ] - [ -0.0004119800000000, 0.0009988700000000, 0.0009676900000000 ] - [ 0.0013916800000000, -0.0028720300000000, 0.0033265300000000 ] - [ -0.0000618700000000, -0.0000822500000000, 0.0006125600000000 ] - [ 0.0000848000000000, 0.0003903600000000, 0.0002989900000000 ] - [ 0.0017914000000000, 0.0026412500000000, 0.0033265300000000 ] - [ 0.0001021700000000, -0.0000124500000000, 0.0006125600000000 ] - [ -0.0006590600000000, -0.0008562200000000, 0.0009676900000000 ] - [ -0.0003804600000000, -0.0001217400000000, 0.0002989900000000 ] - [ -0.0000718000000000, 0.0003247100000000, -0.0002254000000000 ] - [ -0.0000465400000000, 0.0003362900000000, -0.0000300500000000 ] - [ -0.0000095500000000, 0.0002759300000000, -0.0000210800000000 ] - [ -0.0000290700000000, 0.0003404000000000, -0.0000184900000000 ] - [ 0.0003171100000000, -0.0001001800000000, -0.0002254000000000 ] - [ 0.0002437400000000, -0.0001297000000000, -0.0000210800000000 ] - [ 0.0003093300000000, -0.0001450200000000, -0.0000184900000000 ] - [ 0.0003145100000000, -0.0001278400000000, -0.0000300500000000 ] - [ -0.0002453100000000, -0.0002245300000000, -0.0002254000000000 ] - [ -0.0002802600000000, -0.0001953800000000, -0.0000184900000000 ] - [ -0.0002679600000000, -0.0002084500000000, -0.0000300500000000 ] - [ -0.0002341900000000, -0.0001462300000000, -0.0000210800000000 ] - [ -0.0000329700000000, 0.0003386600000000, -0.0002773500000000 ] - [ -0.0000072700000000, 0.0003284400000000, -0.0000807600000000 ] - [ 0.0000099700000000, 0.0003238900000000, -0.0000694000000000 ] - [ 0.0000296500000000, 0.0003880600000000, -0.0000713700000000 ] - [ -0.0002768000000000, -0.0001978800000000, -0.0002773500000000 ] - [ -0.0003508900000000, -0.0001683600000000, -0.0000713700000000 ] - [ -0.0002808100000000, -0.0001705200000000, -0.0000807600000000 ] - [ -0.0002854800000000, -0.0001533100000000, -0.0000694000000000 ] - [ 0.0003097700000000, -0.0001407800000000, -0.0002773500000000 ] - [ 0.0002755100000000, -0.0001705800000000, -0.0000694000000000 ] - [ 0.0003212500000000, -0.0002197100000000, -0.0000713700000000 ] - [ 0.0002880700000000, -0.0001579300000000, -0.0000807600000000 ] - [ 0.0011107100000000, -0.0005223900000000, 0.0009160700000000 ] - [ -0.0000019700000000, -0.0007591300000000, 0.0005626700000000 ] - [ -0.0030602900000000, -0.0007836700000000, 0.0032118600000000 ] - [ 0.0003338700000000, -0.0003957500000000, 0.0002494000000000 ] - [ 0.0008514600000000, 0.0030421200000000, 0.0032118600000000 ] - [ -0.0010077500000000, -0.0007007100000000, 0.0009160700000000 ] - [ -0.0006564500000000, 0.0003812700000000, 0.0005626700000000 ] - [ -0.0005096600000000, -0.0000912700000000, 0.0002494000000000 ] - [ 0.0012952800000000, 0.0000051700000000, -0.0026813800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018252800000000 ] - [ -0.0006431600000000, -0.0011243300000000, -0.0026813800000000 ] - [ -0.0006521200000000, 0.0011191600000000, -0.0026813800000000 ] - [ 0.0000134000000000, -0.0000009400000000, 0.0003622600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001589800000000 ] - [ -0.0000075100000000, -0.0000111400000000, 0.0003622600000000 ] - [ -0.0000058900000000, 0.0000120700000000, 0.0003622600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065102100000000 ] - [ -0.0000543000000000, 0.0000002600000000, -0.0004157000000000 ] - [ 0.0000269200000000, -0.0000471500000000, -0.0004157000000000 ] - [ 0.0000273800000000, 0.0000468900000000, -0.0004157000000000 ] - [ 0.0000048900000000, 0.0000068700000000, 0.0001614800000000 ] - [ 0.0000035000000000, -0.0000076600000000, 0.0001614800000000 ] - [ -0.0000083900000000, 0.0000008000000000, 0.0001614800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000500900000000 ]