# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39c91ac5-c358-4ee5-aea2-fe0c73c34a19/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 ZnSiP2 / I-42d (122) / materials id 4763](https://mdr.nims.go.jp/datasets/1313e146-e776-4e2a-84f8-e2385be7f4fe) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.677188020000000, 2.677188020000000, 5.221390325000000 ] # a - [ 2.677188020000000, -2.677188020000000, 5.221390325000000 ] # b - [ 2.677188020000000, 2.677188020000000, -5.221390325000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: P # 3 coordinates: [ 0.875000000000000, 0.860116830000000, 0.485116830000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.375000000000000, 0.389883170000000, 0.514883170000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.610116830000000, 0.125000000000000, 0.985116830000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.139883170000000, 0.625000000000000, 0.014883170000000 ] mass: 30.973762 - symbol: Zn # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.186763124690809, 0.095759935357830 ] # a* - [ 0.186763124690809, 0.000000000000000, 0.095759935357830 ] # b* - [ 0.186763124690809, 0.186763124690809, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.354376040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.354376040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.442780650000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: P # 5 coordinates: [ 0.235116830000000, 0.250000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.764883170000000, 0.750000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.750000000000000, 0.235116830000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.250000000000000, 0.764883170000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.735116830000000, 0.750000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 10 coordinates: [ 0.264883170000000, 0.250000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 11 coordinates: [ 0.250000000000000, 0.735116830000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 12 coordinates: [ 0.750000000000000, 0.264883170000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 8 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 14supercell: lattice: - [ 10.708752080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.708752080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.885561299999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: P # 33 coordinates: [ 0.117558415000000, 0.125000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.617558415000000, 0.125000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.117558415000000, 0.625000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.617558415000000, 0.625000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.117558415000000, 0.125000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 38 coordinates: [ 0.617558415000000, 0.125000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 39 coordinates: [ 0.117558415000000, 0.625000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 40 coordinates: [ 0.617558415000000, 0.625000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 41 coordinates: [ 0.382441585000000, 0.375000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.882441585000000, 0.375000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.382441585000000, 0.875000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.882441585000000, 0.875000000000000, 0.312500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.382441585000000, 0.375000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 46 coordinates: [ 0.882441585000000, 0.375000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 47 coordinates: [ 0.382441585000000, 0.875000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 48 coordinates: [ 0.882441585000000, 0.875000000000000, 0.812500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 49 coordinates: [ 0.375000000000000, 0.117558415000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.875000000000000, 0.117558415000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.375000000000000, 0.617558415000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.875000000000000, 0.617558415000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.375000000000000, 0.117558415000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 54 coordinates: [ 0.875000000000000, 0.117558415000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 55 coordinates: [ 0.375000000000000, 0.617558415000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 56 coordinates: [ 0.875000000000000, 0.617558415000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 57 coordinates: [ 0.125000000000000, 0.382441585000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.625000000000000, 0.382441585000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.125000000000000, 0.882441585000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.625000000000000, 0.882441585000000, 0.187500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.125000000000000, 0.382441585000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 62 coordinates: [ 0.625000000000000, 0.382441585000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 63 coordinates: [ 0.125000000000000, 0.882441585000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 64 coordinates: [ 0.625000000000000, 0.882441585000000, 0.687500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 65 coordinates: [ 0.367558415000000, 0.375000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 66 coordinates: [ 0.867558415000000, 0.375000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 67 coordinates: [ 0.367558415000000, 0.875000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 68 coordinates: [ 0.867558415000000, 0.875000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 69 coordinates: [ 0.367558415000000, 0.375000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 70 coordinates: [ 0.867558415000000, 0.375000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 71 coordinates: [ 0.367558415000000, 0.875000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 72 coordinates: [ 0.867558415000000, 0.875000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 73 coordinates: [ 0.132441585000000, 0.125000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 74 coordinates: [ 0.632441585000000, 0.125000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 75 coordinates: [ 0.132441585000000, 0.625000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 76 coordinates: [ 0.632441585000000, 0.625000000000000, 0.062500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 77 coordinates: [ 0.132441585000000, 0.125000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 78 coordinates: [ 0.632441585000000, 0.125000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 79 coordinates: [ 0.132441585000000, 0.625000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 80 coordinates: [ 0.632441585000000, 0.625000000000000, 0.562500000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 81 coordinates: [ 0.125000000000000, 0.367558415000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 82 coordinates: [ 0.625000000000000, 0.367558415000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 83 coordinates: [ 0.125000000000000, 0.867558415000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 84 coordinates: [ 0.625000000000000, 0.867558415000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 85 coordinates: [ 0.125000000000000, 0.367558415000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 86 coordinates: [ 0.625000000000000, 0.367558415000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 87 coordinates: [ 0.125000000000000, 0.867558415000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 88 coordinates: [ 0.625000000000000, 0.867558415000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 89 coordinates: [ 0.375000000000000, 0.132441585000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 90 coordinates: [ 0.875000000000000, 0.132441585000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 91 coordinates: [ 0.375000000000000, 0.632441585000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 92 coordinates: [ 0.875000000000000, 0.632441585000000, 0.437500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 93 coordinates: [ 0.375000000000000, 0.132441585000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 94 coordinates: [ 0.875000000000000, 0.132441585000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 95 coordinates: [ 0.375000000000000, 0.632441585000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 96 coordinates: [ 0.875000000000000, 0.632441585000000, 0.937500000000000 ] mass: 30.973762 reduced_to: 57 - symbol: Zn # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 105born_effective_charge:- # 1 (Si) - [ 2.110302190000000, 0.097866780000000, -0.000000000000000 ] - [ -0.097866770000000, 2.110302190000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.374360960000000 ]- # 2 (Si) - [ 2.110302190000000, -0.097866780000000, 0.000000000000000 ] - [ 0.097866770000000, 2.110302190000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.374360960000000 ]- # 3 (P) - [ -1.850895760000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.974683860000000, -0.218889260000000 ] - [ -0.000000000000000, -0.138497750000000, -1.913626590000000 ]- # 4 (P) - [ -1.850895760000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.974683860000000, 0.218889260000000 ] - [ 0.000000000000000, 0.138497750000000, -1.913626590000000 ]- # 5 (P) - [ -1.974683860000000, 0.000000000000000, -0.218889260000000 ] - [ 0.000000000000000, -1.850895760000000, 0.000000000000000 ] - [ -0.138497750000000, 0.000000000000000, -1.913626590000000 ]- # 6 (P) - [ -1.974683860000000, 0.000000000000000, 0.218889260000000 ] - [ -0.000000000000000, -1.850895760000000, 0.000000000000000 ] - [ 0.138497750000000, -0.000000000000000, -1.913626590000000 ]- # 7 (Zn) - [ 1.715277430000000, -0.026501520000000, 0.000000000000000 ] - 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