# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88f01f08-2f5b-408a-9ee3-6c42b1ed9dc0/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 ZnSi(CuS2)2 / Pmn2_1 (31) / materials id 977414](https://mdr.nims.go.jp/datasets/1533d8c0-2d40-4811-a309-2c9becdd8c5c) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.269634960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.345033220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.070756890000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.347913200000000, 0.656366950000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.652086800000000, 0.156366950000000 ] mass: 65.380000 - symbol: Cu # 3 coordinates: [ 0.247940330000000, 0.827309290000000, 0.665637480000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.752059670000000, 0.827309290000000, 0.665637480000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.252059670000000, 0.172690710000000, 0.165637480000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.747940330000000, 0.172690710000000, 0.165637480000000 ] mass: 63.546000 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.329582740000000, 0.655045030000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.670417260000000, 0.155045030000000 ] mass: 28.085500 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.648364990000000, 0.539627680000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.238471530000000, 0.163667040000000, 0.535411750000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.761528470000000, 0.163667040000000, 0.535411750000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.682320470000000, 0.508961880000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.351635010000000, 0.039627680000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.261528470000000, 0.836332960000000, 0.035411750000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.738471530000000, 0.836332960000000, 0.035411750000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.000000000000000, 0.317679530000000, 0.008961880000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.137558488906574, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.157603587771287, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164724105761382 ] # c*unit_cell: lattice: - [ 7.269634960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.345033220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.070756890000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.347913200000000, 0.656366950000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.652086800000000, 0.156366950000000 ] mass: 65.380000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.247940330000000, 0.827309290000000, 0.665637480000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.752059670000000, 0.827309290000000, 0.665637480000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.252059670000000, 0.172690710000000, 0.165637480000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.747940330000000, 0.172690710000000, 0.165637480000000 ] mass: 63.546000 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.329582740000000, 0.655045030000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.670417260000000, 0.155045030000000 ] mass: 28.085500 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.648364990000000, 0.539627680000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.238471530000000, 0.163667040000000, 0.535411750000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.761528470000000, 0.163667040000000, 0.535411750000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.682320470000000, 0.508961880000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.351635010000000, 0.039627680000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.261528470000000, 0.836332960000000, 0.035411750000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.738471530000000, 0.836332960000000, 0.035411750000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.000000000000000, 0.317679530000000, 0.008961880000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 14.539269920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.690066440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.141513780000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.250000000000000, 0.173956600000000, 0.328183475000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.750000000000000, 0.173956600000000, 0.328183475000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.250000000000000, 0.673956600000000, 0.328183475000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.750000000000000, 0.673956600000000, 0.328183475000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.250000000000000, 0.173956600000000, 0.828183475000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.173956600000000, 0.828183475000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.250000000000000, 0.673956600000000, 0.828183475000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.673956600000000, 0.828183475000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.326043400000000, 0.078183475000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.326043400000000, 0.078183475000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.826043400000000, 0.078183475000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.826043400000000, 0.078183475000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.326043400000000, 0.578183475000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.326043400000000, 0.578183475000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.826043400000000, 0.578183475000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 16 coordinates: [ 0.500000000000000, 0.826043400000000, 0.578183475000000 ] mass: 65.380000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.123970165000000, 0.413654645000000, 0.332818740000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.623970165000000, 0.413654645000000, 0.332818740000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.123970165000000, 0.913654645000000, 0.332818740000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.623970165000000, 0.913654645000000, 0.332818740000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.123970165000000, 0.413654645000000, 0.832818740000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.623970165000000, 0.413654645000000, 0.832818740000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.123970165000000, 0.913654645000000, 0.832818740000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.623970165000000, 0.913654645000000, 0.832818740000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.376029835000000, 0.413654645000000, 0.332818740000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.876029835000000, 0.413654645000000, 0.332818740000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.376029835000000, 0.913654645000000, 0.332818740000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.876029835000000, 0.913654645000000, 0.332818740000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.376029835000000, 0.413654645000000, 0.832818740000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.876029835000000, 0.413654645000000, 0.832818740000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.376029835000000, 0.913654645000000, 0.832818740000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.876029835000000, 0.913654645000000, 0.832818740000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.126029835000000, 0.086345355000000, 0.082818740000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.626029835000000, 0.086345355000000, 0.082818740000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.126029835000000, 0.586345355000000, 0.082818740000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.626029835000000, 0.586345355000000, 0.082818740000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.126029835000000, 0.086345355000000, 0.582818740000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.626029835000000, 0.086345355000000, 0.582818740000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.126029835000000, 0.586345355000000, 0.582818740000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.626029835000000, 0.586345355000000, 0.582818740000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.373970165000000, 0.086345355000000, 0.082818740000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.873970165000000, 0.086345355000000, 0.082818740000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.373970165000000, 0.586345355000000, 0.082818740000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.873970165000000, 0.586345355000000, 0.082818740000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.373970165000000, 0.086345355000000, 0.582818740000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.873970165000000, 0.086345355000000, 0.582818740000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.373970165000000, 0.586345355000000, 0.582818740000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.873970165000000, 0.586345355000000, 0.582818740000000 ] mass: 63.546000 reduced_to: 41 - symbol: Si # 49 coordinates: [ 0.000000000000000, 0.164791370000000, 0.327522515000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.500000000000000, 0.164791370000000, 0.327522515000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.000000000000000, 0.664791370000000, 0.327522515000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.500000000000000, 0.664791370000000, 0.327522515000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.000000000000000, 0.164791370000000, 0.827522515000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 54 coordinates: [ 0.500000000000000, 0.164791370000000, 0.827522515000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 55 coordinates: [ 0.000000000000000, 0.664791370000000, 0.827522515000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 56 coordinates: [ 0.500000000000000, 0.664791370000000, 0.827522515000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 57 coordinates: [ 0.250000000000000, 0.335208630000000, 0.077522515000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.750000000000000, 0.335208630000000, 0.077522515000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.250000000000000, 0.835208630000000, 0.077522515000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.750000000000000, 0.835208630000000, 0.077522515000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.250000000000000, 0.335208630000000, 0.577522515000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 62 coordinates: [ 0.750000000000000, 0.335208630000000, 0.577522515000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 63 coordinates: [ 0.250000000000000, 0.835208630000000, 0.577522515000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 64 coordinates: [ 0.750000000000000, 0.835208630000000, 0.577522515000000 ] mass: 28.085500 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.324182495000000, 0.269813840000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.500000000000000, 0.324182495000000, 0.269813840000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.824182495000000, 0.269813840000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.500000000000000, 0.824182495000000, 0.269813840000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.000000000000000, 0.324182495000000, 0.769813840000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.500000000000000, 0.324182495000000, 0.769813840000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.824182495000000, 0.769813840000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.500000000000000, 0.824182495000000, 0.769813840000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.119235765000000, 0.081833520000000, 0.267705875000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.619235765000000, 0.081833520000000, 0.267705875000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.119235765000000, 0.581833520000000, 0.267705875000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.619235765000000, 0.581833520000000, 0.267705875000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.119235765000000, 0.081833520000000, 0.767705875000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.619235765000000, 0.081833520000000, 0.767705875000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.119235765000000, 0.581833520000000, 0.767705875000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.619235765000000, 0.581833520000000, 0.767705875000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.380764235000000, 0.081833520000000, 0.267705875000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.880764235000000, 0.081833520000000, 0.267705875000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.380764235000000, 0.581833520000000, 0.267705875000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.880764235000000, 0.581833520000000, 0.267705875000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.380764235000000, 0.081833520000000, 0.767705875000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.880764235000000, 0.081833520000000, 0.767705875000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.380764235000000, 0.581833520000000, 0.767705875000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.880764235000000, 0.581833520000000, 0.767705875000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.250000000000000, 0.341160235000000, 0.254480940000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.750000000000000, 0.341160235000000, 0.254480940000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.250000000000000, 0.841160235000000, 0.254480940000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.750000000000000, 0.841160235000000, 0.254480940000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.250000000000000, 0.341160235000000, 0.754480940000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.750000000000000, 0.341160235000000, 0.754480940000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.250000000000000, 0.841160235000000, 0.754480940000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.750000000000000, 0.841160235000000, 0.754480940000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.250000000000000, 0.175817505000000, 0.019813840000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.750000000000000, 0.175817505000000, 0.019813840000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.250000000000000, 0.675817505000000, 0.019813840000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.750000000000000, 0.675817505000000, 0.019813840000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.250000000000000, 0.175817505000000, 0.519813840000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.750000000000000, 0.175817505000000, 0.519813840000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.250000000000000, 0.675817505000000, 0.519813840000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.750000000000000, 0.675817505000000, 0.519813840000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.130764235000000, 0.418166480000000, 0.017705875000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.630764235000000, 0.418166480000000, 0.017705875000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.130764235000000, 0.918166480000000, 0.017705875000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.630764235000000, 0.918166480000000, 0.017705875000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.130764235000000, 0.418166480000000, 0.517705875000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.630764235000000, 0.418166480000000, 0.517705875000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.130764235000000, 0.918166480000000, 0.517705875000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.630764235000000, 0.918166480000000, 0.517705875000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.369235765000000, 0.418166480000000, 0.017705875000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.869235765000000, 0.418166480000000, 0.017705875000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.369235765000000, 0.918166480000000, 0.017705875000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.869235765000000, 0.918166480000000, 0.017705875000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.369235765000000, 0.418166480000000, 0.517705875000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.869235765000000, 0.418166480000000, 0.517705875000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.369235765000000, 0.918166480000000, 0.517705875000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.869235765000000, 0.918166480000000, 0.517705875000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.000000000000000, 0.158839765000000, 0.004480940000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.500000000000000, 0.158839765000000, 0.004480940000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.000000000000000, 0.658839765000000, 0.004480940000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.500000000000000, 0.658839765000000, 0.004480940000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.000000000000000, 0.158839765000000, 0.504480940000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.500000000000000, 0.158839765000000, 0.504480940000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.000000000000000, 0.658839765000000, 0.504480940000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.500000000000000, 0.658839765000000, 0.504480940000000 ] mass: 32.065000 reduced_to: 121born_effective_charge:- # 1 (Zn) - [ 2.248863170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.815119260000000, 0.084595010000000 ] - [ 0.000000000000000, -0.150938360000000, 2.165867350000000 ]- # 2 (Zn) - [ 2.248863170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.815119260000000, -0.084595010000000 ] - [ 0.000000000000000, 0.150938360000000, 2.165867350000000 ]- # 3 (Cu) - [ 0.600815510000000, 0.079887300000000, -0.074192120000000 ] - [ -0.014090370000000, 0.572386520000000, 0.042857820000000 ] - [ 0.043063710000000, -0.082536420000000, 0.620715450000000 ]- # 4 (Cu) - [ 0.600815510000000, -0.079887300000000, 0.074192120000000 ] - [ 0.014090370000000, 0.572386520000000, 0.042857820000000 ] - [ -0.043063710000000, -0.082536420000000, 0.620715450000000 ]- # 5 (Cu) - [ 0.600815510000000, 0.079887300000000, 0.074192120000000 ] - [ -0.014090370000000, 0.572386520000000, -0.042857820000000 ] - [ -0.043063710000000, 0.082536420000000, 0.620715450000000 ]- # 6 (Cu) - [ 0.600815510000000, -0.079887300000000, -0.074192120000000 ] - [ 0.014090370000000, 0.572386520000000, -0.042857820000000 ] - [ 0.043063710000000, 0.082536420000000, 0.620715450000000 ]- # 7 (Si) - [ 2.832051440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.705197300000000, 0.042815490000000 ] - [ 0.000000000000000, -0.006784140000000, 3.007742850000000 ]- # 8 (Si) - [ 2.832051440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.705197300000000, -0.042815490000000 ] - [ 0.000000000000000, 0.006784140000000, 3.007742850000000 ]- # 9 (S) - [ -0.806738680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.982437510000000, 0.616641000000000 ] - 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