# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34ca983b-2a59-425b-8c3b-b8df5cf5aa6e/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 Li2ZnSnS4 / Pc (7) / materials id 555186](https://mdr.nims.go.jp/datasets/98c94b13-57fc-41ac-a1c3-82326ea4c307) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.349270450000000, 0.000000000000000, 0.003689370000000 ] # a - [ 0.000000000000000, 6.692323590000000, 0.000000000000000 ] # b - [ -6.359004250000000, 0.000000000000000, 7.920294190000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.292912680000000, 0.334468590000000, 0.682111140000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.037557980000000, 0.837414210000000, 0.427517910000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.292912680000000, 0.665531410000000, 0.182111140000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.037557980000000, 0.162585790000000, 0.927517910000000 ] mass: 6.941000 - symbol: Zn # 5 coordinates: [ 0.792220680000000, 0.326176120000000, 0.178604670000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.792220680000000, 0.673823880000000, 0.678604670000000 ] mass: 65.380000 - symbol: Sn # 7 coordinates: [ 0.543956350000000, 0.172391740000000, 0.430285820000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.543956350000000, 0.827608260000000, 0.930285820000000 ] mass: 118.710000 - symbol: S # 9 coordinates: [ 0.670176690000000, 0.654952840000000, 0.178082830000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.918461220000000, 0.819735320000000, 0.925120380000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.159517180000000, 0.672027850000000, 0.679099260000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.428097210000000, 0.167693490000000, 0.936378000000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.428097210000000, 0.832306510000000, 0.436378000000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.918461220000000, 0.180264680000000, 0.425120380000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.159517180000000, 0.327972150000000, 0.179099260000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.670176690000000, 0.345047160000000, 0.678082830000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.157424967018911, 0.000000000000000, 0.126392531680615 ] # a* - [ -0.000000000000000, 0.149424932394819, 0.000000000000000 ] # b* - [ -0.000073330476954, 0.000000000000000, 0.126199061197422 ] # c*unit_cell: lattice: - [ 6.349270450000000, 0.000000000000000, 0.003689370000000 ] # a - [ 0.000000000000000, 6.692323590000000, 0.000000000000000 ] # b - [ -6.359004250000000, 0.000000000000000, 7.920294190000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.292912680000000, 0.334468590000000, 0.682111140000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.037557980000000, 0.837414210000000, 0.427517910000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.292912680000000, 0.665531410000000, 0.182111140000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.037557980000000, 0.162585790000000, 0.927517910000000 ] mass: 6.941000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.792220680000000, 0.326176120000000, 0.178604670000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.792220680000000, 0.673823880000000, 0.678604670000000 ] mass: 65.380000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.543956350000000, 0.172391740000000, 0.430285820000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.543956350000000, 0.827608260000000, 0.930285820000000 ] mass: 118.710000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.670176690000000, 0.654952840000000, 0.178082830000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.918461220000000, 0.819735320000000, 0.925120380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.159517180000000, 0.672027850000000, 0.679099260000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.428097210000000, 0.167693490000000, 0.936378000000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.428097210000000, 0.832306510000000, 0.436378000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.918461220000000, 0.180264680000000, 0.425120380000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.159517180000000, 0.327972150000000, 0.179099260000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.670176690000000, 0.345047160000000, 0.678082830000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 12.698540899999999, 0.000000000000000, 0.007378740000000 ] # a - [ 0.000000000000000, 13.384647180000000, 0.000000000000000 ] # b - [ -12.718008500000000, 0.000000000000000, 15.840588380000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.146456340000000, 0.167234295000000, 0.341055570000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.646456340000000, 0.167234295000000, 0.341055570000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.146456340000000, 0.667234295000000, 0.341055570000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.646456340000000, 0.667234295000000, 0.341055570000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.146456340000000, 0.167234295000000, 0.841055570000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.646456340000000, 0.167234295000000, 0.841055570000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.146456340000000, 0.667234295000000, 0.841055570000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.646456340000000, 0.667234295000000, 0.841055570000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.018778990000000, 0.418707105000000, 0.213758955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.518778990000000, 0.418707105000000, 0.213758955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.018778990000000, 0.918707105000000, 0.213758955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.518778990000000, 0.918707105000000, 0.213758955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.018778990000000, 0.418707105000000, 0.713758955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.518778990000000, 0.418707105000000, 0.713758955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.018778990000000, 0.918707105000000, 0.713758955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.518778990000000, 0.918707105000000, 0.713758955000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.146456340000000, 0.332765705000000, 0.091055570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.646456340000000, 0.332765705000000, 0.091055570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.146456340000000, 0.832765705000000, 0.091055570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.646456340000000, 0.832765705000000, 0.091055570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.146456340000000, 0.332765705000000, 0.591055570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.646456340000000, 0.332765705000000, 0.591055570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.146456340000000, 0.832765705000000, 0.591055570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.646456340000000, 0.832765705000000, 0.591055570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.018778990000000, 0.081292895000000, 0.463758955000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.518778990000000, 0.081292895000000, 0.463758955000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.018778990000000, 0.581292895000000, 0.463758955000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.518778990000000, 0.581292895000000, 0.463758955000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.018778990000000, 0.081292895000000, 0.963758955000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.518778990000000, 0.081292895000000, 0.963758955000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.018778990000000, 0.581292895000000, 0.963758955000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.518778990000000, 0.581292895000000, 0.963758955000000 ] mass: 6.941000 reduced_to: 25 - symbol: Zn # 33 coordinates: [ 0.396110340000000, 0.163088060000000, 0.089302335000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.896110340000000, 0.163088060000000, 0.089302335000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.396110340000000, 0.663088060000000, 0.089302335000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.896110340000000, 0.663088060000000, 0.089302335000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.396110340000000, 0.163088060000000, 0.589302335000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 38 coordinates: [ 0.896110340000000, 0.163088060000000, 0.589302335000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 39 coordinates: [ 0.396110340000000, 0.663088060000000, 0.589302335000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 40 coordinates: [ 0.896110340000000, 0.663088060000000, 0.589302335000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 41 coordinates: [ 0.396110340000000, 0.336911940000000, 0.339302335000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.896110340000000, 0.336911940000000, 0.339302335000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.396110340000000, 0.836911940000000, 0.339302335000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.896110340000000, 0.836911940000000, 0.339302335000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.396110340000000, 0.336911940000000, 0.839302335000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 46 coordinates: [ 0.896110340000000, 0.336911940000000, 0.839302335000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 47 coordinates: [ 0.396110340000000, 0.836911940000000, 0.839302335000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 48 coordinates: [ 0.896110340000000, 0.836911940000000, 0.839302335000000 ] mass: 65.380000 reduced_to: 41 - symbol: Sn # 49 coordinates: [ 0.271978175000000, 0.086195870000000, 0.215142910000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.771978175000000, 0.086195870000000, 0.215142910000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.271978175000000, 0.586195870000000, 0.215142910000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.771978175000000, 0.586195870000000, 0.215142910000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.271978175000000, 0.086195870000000, 0.715142910000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 54 coordinates: [ 0.771978175000000, 0.086195870000000, 0.715142910000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 55 coordinates: [ 0.271978175000000, 0.586195870000000, 0.715142910000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 56 coordinates: [ 0.771978175000000, 0.586195870000000, 0.715142910000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 57 coordinates: [ 0.271978175000000, 0.413804130000000, 0.465142910000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 58 coordinates: [ 0.771978175000000, 0.413804130000000, 0.465142910000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 59 coordinates: [ 0.271978175000000, 0.913804130000000, 0.465142910000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 60 coordinates: [ 0.771978175000000, 0.913804130000000, 0.465142910000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 61 coordinates: [ 0.271978175000000, 0.413804130000000, 0.965142910000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 62 coordinates: [ 0.771978175000000, 0.413804130000000, 0.965142910000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 63 coordinates: [ 0.271978175000000, 0.913804130000000, 0.965142910000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 64 coordinates: [ 0.771978175000000, 0.913804130000000, 0.965142910000000 ] mass: 118.710000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.335088345000000, 0.327476420000000, 0.089041415000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.835088345000000, 0.327476420000000, 0.089041415000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.335088345000000, 0.827476420000000, 0.089041415000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.835088345000000, 0.827476420000000, 0.089041415000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.335088345000000, 0.327476420000000, 0.589041415000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.835088345000000, 0.327476420000000, 0.589041415000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.335088345000000, 0.827476420000000, 0.589041415000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.835088345000000, 0.827476420000000, 0.589041415000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.459230610000000, 0.409867660000000, 0.462560190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.959230610000000, 0.409867660000000, 0.462560190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.459230610000000, 0.909867660000000, 0.462560190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.959230610000000, 0.909867660000000, 0.462560190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.459230610000000, 0.409867660000000, 0.962560190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.959230610000000, 0.409867660000000, 0.962560190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.459230610000000, 0.909867660000000, 0.962560190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.959230610000000, 0.909867660000000, 0.962560190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.079758590000000, 0.336013925000000, 0.339549630000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.579758590000000, 0.336013925000000, 0.339549630000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.079758590000000, 0.836013925000000, 0.339549630000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.579758590000000, 0.836013925000000, 0.339549630000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.079758590000000, 0.336013925000000, 0.839549630000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.579758590000000, 0.336013925000000, 0.839549630000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.079758590000000, 0.836013925000000, 0.839549630000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.579758590000000, 0.836013925000000, 0.839549630000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.214048605000000, 0.083846745000000, 0.468189000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.714048605000000, 0.083846745000000, 0.468189000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.214048605000000, 0.583846745000000, 0.468189000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.714048605000000, 0.583846745000000, 0.468189000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.214048605000000, 0.083846745000000, 0.968189000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.714048605000000, 0.083846745000000, 0.968189000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.214048605000000, 0.583846745000000, 0.968189000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.714048605000000, 0.583846745000000, 0.968189000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.214048605000000, 0.416153255000000, 0.218189000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.714048605000000, 0.416153255000000, 0.218189000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.214048605000000, 0.916153255000000, 0.218189000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.714048605000000, 0.916153255000000, 0.218189000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.214048605000000, 0.416153255000000, 0.718189000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.714048605000000, 0.416153255000000, 0.718189000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.214048605000000, 0.916153255000000, 0.718189000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.714048605000000, 0.916153255000000, 0.718189000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.459230610000000, 0.090132340000000, 0.212560190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.959230610000000, 0.090132340000000, 0.212560190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.459230610000000, 0.590132340000000, 0.212560190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.959230610000000, 0.590132340000000, 0.212560190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.459230610000000, 0.090132340000000, 0.712560190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.959230610000000, 0.090132340000000, 0.712560190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.459230610000000, 0.590132340000000, 0.712560190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.959230610000000, 0.590132340000000, 0.712560190000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.079758590000000, 0.163986075000000, 0.089549630000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.579758590000000, 0.163986075000000, 0.089549630000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.079758590000000, 0.663986075000000, 0.089549630000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.579758590000000, 0.663986075000000, 0.089549630000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.079758590000000, 0.163986075000000, 0.589549630000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.579758590000000, 0.163986075000000, 0.589549630000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.079758590000000, 0.663986075000000, 0.589549630000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.579758590000000, 0.663986075000000, 0.589549630000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.335088345000000, 0.172523580000000, 0.339041415000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.835088345000000, 0.172523580000000, 0.339041415000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.335088345000000, 0.672523580000000, 0.339041415000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.835088345000000, 0.672523580000000, 0.339041415000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.335088345000000, 0.172523580000000, 0.839041415000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.835088345000000, 0.172523580000000, 0.839041415000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.335088345000000, 0.672523580000000, 0.839041415000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.835088345000000, 0.672523580000000, 0.839041415000000 ] mass: 32.065000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.023911790000000, 0.001325200000000, 0.175139440000000 ] - [ 0.012262280000000, 0.991454270000000, -0.227318170000000 ] - [ -0.181847380000000, 0.094038900000000, 1.003270660000000 ]- # 2 (Li) - [ 1.034348940000000, -0.170275510000000, -0.069783290000000 ] - [ 0.102570010000000, 0.921381840000000, 0.112195200000000 ] - [ 0.062486240000000, -0.028019640000000, 1.123393880000000 ]- # 3 (Li) - [ 1.023911790000000, -0.001325200000000, 0.175139440000000 ] - [ -0.012262280000000, 0.991454270000000, 0.227318170000000 ] - [ -0.181847380000000, -0.094038900000000, 1.003270660000000 ]- # 4 (Li) - [ 1.034348940000000, 0.170275510000000, -0.069783290000000 ] - [ -0.102570010000000, 0.921381840000000, -0.112195200000000 ] - [ 0.062486240000000, 0.028019640000000, 1.123393880000000 ]- # 5 (Zn) - [ 2.006929210000000, 0.171934730000000, -0.333967020000000 ] - [ -0.092092280000000, 2.049384640000000, 0.424243640000000 ] - [ 0.408052120000000, -0.224421240000000, 1.823534150000000 ]- # 6 (Zn) - [ 2.006929210000000, -0.171934730000000, -0.333967020000000 ] - [ 0.092092280000000, 2.049384640000000, -0.424243640000000 ] - [ 0.408052120000000, 0.224421240000000, 1.823534150000000 ]- # 7 (Sn) - [ 3.155930640000000, -0.177969520000000, 0.370198370000000 ] - [ 0.127678400000000, 2.928367070000000, 0.441646490000000 ] - [ -0.394845050000000, -0.238071050000000, 2.838601670000000 ]- # 8 (Sn) - [ 3.155930640000001, 0.177969520000000, 0.370198370000000 ] - [ -0.127678400000000, 2.928367070000000, -0.441646490000000 ] - [ -0.394845050000000, 0.238071050000000, 2.838601670000000 ]- # 9 (S) - [ -1.546720470000000, 0.027068120000000, 0.127659760000000 ] - [ 0.006188970000000, -1.977372780000000, 0.283199120000000 ] - 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