# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38027513-3109-421b-badd-f1d4618fea76/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 Yb4Mg3H14 / P-62m (189) / materials id 643108](https://mdr.nims.go.jp/datasets/c3edd3a3-d76c-4dbc-8729-8e9a5326972a) ## 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-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.091453380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.045726690000000, 5.275353380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.683217900000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729068720000000 ] mass: 173.054000 - symbol: Yb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.270931280000000 ] mass: 173.054000 - symbol: Yb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 173.054000 - symbol: Yb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 173.054000 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.430173260000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.569826740000000, 0.569826740000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.430173260000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.383967970000000, 0.716531970000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.616032030000000, 0.616032030000000, 0.716531970000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.383967970000000, 0.000000000000000, 0.716531970000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.383967970000000, 0.283468030000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.616032030000000, 0.616032030000000, 0.283468030000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.383967970000000, 0.000000000000000, 0.283468030000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.734036960000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.265963040000000, 0.265963040000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.734036960000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.000000000000000, 0.773410610000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.226589390000000, 0.226589390000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.773410610000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.164164434596723, 0.094780380380887, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.189560760761775, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149628519519018 ] # c*unit_cell: lattice: - [ 6.091453380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.045726690000000, 5.275353380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.683217900000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729068720000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.270931280000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.430173260000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.569826740000000, 0.569826740000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.430173260000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.383967970000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.616032030000000, 0.616032030000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.383967970000000, 0.000000000000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.383967970000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.616032030000000, 0.616032030000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.383967970000000, 0.000000000000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.734036960000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.265963040000000, 0.265963040000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.734036960000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.000000000000000, 0.773410610000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.226589390000000, 0.226589390000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.773410610000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 21supercell: lattice: - [ 12.182906760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.091453380000000, 10.550706760000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.683217900000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729068720000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.729068720000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729068720000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.729068720000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.270931280000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270931280000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.270931280000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.270931280000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 13 - symbol: Yb # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 13 - symbol: Yb # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 13 - symbol: Yb # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.215086630000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.215086630000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.715086630000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.715086630000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.284913370000000, 0.284913370000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.784913370000000, 0.284913370000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.284913370000000, 0.784913370000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.784913370000000, 0.784913370000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.215086630000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.715086630000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.215086630000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.715086630000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.191983985000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.500000000000000, 0.191983985000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.691983985000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.691983985000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.308016015000000, 0.308016015000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.808016015000000, 0.308016015000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.308016015000000, 0.808016015000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.808016015000000, 0.808016015000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.191983985000000, 0.000000000000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.691983985000000, 0.000000000000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.191983985000000, 0.500000000000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.691983985000000, 0.500000000000000, 0.716531970000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.000000000000000, 0.191983985000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.500000000000000, 0.191983985000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.000000000000000, 0.691983985000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.500000000000000, 0.691983985000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.308016015000000, 0.308016015000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.808016015000000, 0.308016015000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.308016015000000, 0.808016015000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.808016015000000, 0.808016015000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.191983985000000, 0.000000000000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.691983985000000, 0.000000000000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.191983985000000, 0.500000000000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.691983985000000, 0.500000000000000, 0.283468030000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.000000000000000, 0.367018480000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.500000000000000, 0.367018480000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.000000000000000, 0.867018480000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.500000000000000, 0.867018480000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.132981520000000, 0.132981520000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.632981520000000, 0.132981520000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.132981520000000, 0.632981520000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.632981520000000, 0.632981520000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.367018480000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.867018480000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.367018480000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.867018480000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.000000000000000, 0.386705305000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.500000000000000, 0.386705305000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.000000000000000, 0.886705305000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.500000000000000, 0.886705305000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.113294695000000, 0.113294695000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.613294695000000, 0.113294695000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.113294695000000, 0.613294695000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.613294695000000, 0.613294695000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.386705305000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.886705305000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.386705305000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.886705305000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 81born_effective_charge:- # 1 (Yb) - [ 1.626520400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.626520400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.741828960000000 ]- # 2 (Yb) - [ 1.626520400000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.626520400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.741828960000000 ]- # 3 (Yb) - [ 2.059681430000000, 0.012897390000000, 0.000000000000000 ] - [ -0.012897390000000, 2.059681430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.855758180000000 ]- # 4 (Yb) - [ 2.059681430014718, -0.012897390025493, 0.000000000000000 ] - [ 0.012897389974507, 2.059681429985282, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.855758180000000 ]- # 5 (Mg) - [ 1.879556340000000, -0.158941490000000, 0.000000000000000 ] - [ -0.158941490000000, 2.063086170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.634347820000000 ]- # 6 (Mg) - [ 1.879556344444650, 0.158941492984999, 0.000000000000000 ] - [ 0.158941492147240, 2.063086165555351, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.634347820000000 ]- # 7 (Mg) - [ 2.154851080555350, -0.000000002356680, 0.000000000000000 ] - [ -0.000000002775559, 1.787791429444650, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.634347820000000 ]- # 8 (H) - [ -0.869581410000000, 0.025042280000000, -0.048394230000000 ] - [ 0.025042280000000, -0.898497740000000, 0.083821270000000 ] - [ -0.002865730000000, 0.004963600000000, -0.940813630000000 ]- # 9 (H) - [ -0.869581406851317, -0.025042278248104, -0.048394234293129 ] - [ -0.025042278116110, -0.898497743148683, -0.083821267521361 ] - [ -0.002865738688560, -0.004963594983657, -0.940813630000000 ]- # 10 (H) - [ -0.912955908148683, -0.000000001850892, 0.096788464293129 ] - [ -0.000000001784894, -0.855123241851317, -0.000000002478639 ] - [ 0.005731468688560, -0.000000005016343, -0.940813630000000 ]- # 11 (H) - [ -0.869581410000000, 0.025042280000000, 0.048394230000000 ] - [ 0.025042280000000, -0.898497740000000, -0.083821270000000 ] - [ 0.002865730000000, -0.004963600000000, -0.940813630000000 ]- # 12 (H) - [ -0.869581406851317, -0.025042278248104, 0.048394234293129 ] - [ -0.025042278116110, -0.898497743148683, 0.083821267521361 ] - [ 0.002865738688560, 0.004963594983657, -0.940813630000000 ]- # 13 (H) - [ -0.912955908148683, -0.000000001850892, -0.096788464293129 ] - [ -0.000000001784894, -0.855123241851317, 0.000000002478639 ] - [ -0.005731468688560, 0.000000005016343, -0.940813630000000 ]- # 14 (H) - [ -0.941342440000000, 0.059743830000000, 0.000000000000000 ] - [ 0.059743830000000, -1.010328670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.807341030000000 ]- # 15 (H) - [ -0.941342438000621, -0.059743829003109, 0.000000000000000 ] - [ -0.059743828688207, -1.010328671999379, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.807341030000000 ]- # 16 (H) - [ -1.044821786999379, -0.000000001233067, 0.000000000000000 ] - [ -0.000000001075617, -0.906849323000621, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.807341030000000 ]- # 17 (H) - [ -1.009622890000000, 0.013001400000000, 0.000000000000000 ] - [ 0.013001400000000, -1.024635610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.823123970000000 ]- # 18 (H) - [ -1.009622887315237, -0.013001398484216, 0.000000000000000 ] - [ -0.013001398415687, -1.024635612684763, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.823123970000000 ]- # 19 (H) - [ -1.032141972684763, -0.000000001567181, 0.000000000000000 ] - [ -0.000000001532916, -1.002116527315237, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.823123970000000 ]- # 20 (H) - [ -1.001617770000000, -0.020596590000000, 0.000000000000000 ] - [ 0.020596600000000, -1.001617770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.780970490000000 ]- # 21 (H) - [ -1.001617774353631, 0.020596597540711, 0.000000000000000 ] - [ -0.020596592459289, -1.001617765646369, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.780970490000000 ]dielectric_constant: - [ 4.834752970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.834752970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.510379550000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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