# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/438effc3-084b-4509-9aa3-e0c95059be4c/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 CdSiAs2 / I-42d (122) / materials id 3078](https://mdr.nims.go.jp/datasets/67980b51-2524-4440-bde7-dd10d412ea02) ## 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: - [ -2.938842580000000, 2.938842580000000, 5.455292830000000 ] # a - [ 2.938842580000000, -2.938842580000000, 5.455292830000000 ] # b - [ 2.938842580000000, 2.938842580000000, -5.455292830000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: As # 3 coordinates: [ 0.163047260000000, 0.625000000000000, 0.038047260000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.875000000000000, 0.836952740000000, 0.461952740000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.375000000000000, 0.413047260000000, 0.538047260000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.586952740000000, 0.125000000000000, 0.961952740000000 ] mass: 74.921600 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.170135006006344, 0.091654108327673 ] # a* - [ 0.170135006006344, 0.000000000000000, 0.091654108327673 ] # b* - [ 0.170135006006344, 0.170135006006344, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.877685160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.877685160000000, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.910585660000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: As # 5 coordinates: [ 0.250000000000000, 0.788047260000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.211952740000000, 0.250000000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.788047260000000, 0.750000000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.750000000000000, 0.211952740000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.750000000000000, 0.288047260000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 10 coordinates: [ 0.711952740000000, 0.750000000000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 11 coordinates: [ 0.288047260000000, 0.250000000000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 12 coordinates: [ 0.250000000000000, 0.711952740000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 8 - symbol: Cd # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 14supercell: lattice: - [ 11.755370320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.755370320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.821171320000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: As # 33 coordinates: [ 0.125000000000000, 0.394023630000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.625000000000000, 0.394023630000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.125000000000000, 0.894023630000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.625000000000000, 0.894023630000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.125000000000000, 0.394023630000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 38 coordinates: [ 0.625000000000000, 0.394023630000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 39 coordinates: [ 0.125000000000000, 0.894023630000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 40 coordinates: [ 0.625000000000000, 0.894023630000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 41 coordinates: [ 0.105976370000000, 0.125000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.605976370000000, 0.125000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.105976370000000, 0.625000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 44 coordinates: [ 0.605976370000000, 0.625000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 45 coordinates: [ 0.105976370000000, 0.125000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 46 coordinates: [ 0.605976370000000, 0.125000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 47 coordinates: [ 0.105976370000000, 0.625000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 48 coordinates: [ 0.605976370000000, 0.625000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 49 coordinates: [ 0.394023630000000, 0.375000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.894023630000000, 0.375000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.394023630000000, 0.875000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.894023630000000, 0.875000000000000, 0.312500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.394023630000000, 0.375000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 54 coordinates: [ 0.894023630000000, 0.375000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 55 coordinates: [ 0.394023630000000, 0.875000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 56 coordinates: [ 0.894023630000000, 0.875000000000000, 0.812500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 57 coordinates: [ 0.375000000000000, 0.105976370000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.875000000000000, 0.105976370000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.375000000000000, 0.605976370000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.875000000000000, 0.605976370000000, 0.187500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.375000000000000, 0.105976370000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 62 coordinates: [ 0.875000000000000, 0.105976370000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 63 coordinates: [ 0.375000000000000, 0.605976370000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 64 coordinates: [ 0.875000000000000, 0.605976370000000, 0.687500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 65 coordinates: [ 0.375000000000000, 0.144023630000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 66 coordinates: [ 0.875000000000000, 0.144023630000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 67 coordinates: [ 0.375000000000000, 0.644023630000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 68 coordinates: [ 0.875000000000000, 0.644023630000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 69 coordinates: [ 0.375000000000000, 0.144023630000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 70 coordinates: [ 0.875000000000000, 0.144023630000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 71 coordinates: [ 0.375000000000000, 0.644023630000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 72 coordinates: [ 0.875000000000000, 0.644023630000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 73 coordinates: [ 0.355976370000000, 0.375000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 74 coordinates: [ 0.855976370000000, 0.375000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 75 coordinates: [ 0.355976370000000, 0.875000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 76 coordinates: [ 0.855976370000000, 0.875000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 77 coordinates: [ 0.355976370000000, 0.375000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 78 coordinates: [ 0.855976370000000, 0.375000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 79 coordinates: [ 0.355976370000000, 0.875000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 80 coordinates: [ 0.855976370000000, 0.875000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 81 coordinates: [ 0.144023630000000, 0.125000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 82 coordinates: [ 0.644023630000000, 0.125000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 83 coordinates: [ 0.144023630000000, 0.625000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 84 coordinates: [ 0.644023630000000, 0.625000000000000, 0.062500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 85 coordinates: [ 0.144023630000000, 0.125000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 86 coordinates: [ 0.644023630000000, 0.125000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 87 coordinates: [ 0.144023630000000, 0.625000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 88 coordinates: [ 0.644023630000000, 0.625000000000000, 0.562500000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 89 coordinates: [ 0.125000000000000, 0.355976370000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 90 coordinates: [ 0.625000000000000, 0.355976370000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 91 coordinates: [ 0.125000000000000, 0.855976370000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 92 coordinates: [ 0.625000000000000, 0.855976370000000, 0.437500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 93 coordinates: [ 0.125000000000000, 0.355976370000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 94 coordinates: [ 0.625000000000000, 0.355976370000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 95 coordinates: [ 0.125000000000000, 0.855976370000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 96 coordinates: [ 0.625000000000000, 0.855976370000000, 0.937500000000000 ] mass: 74.921600 reduced_to: 57 - symbol: Cd # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 105born_effective_charge:- # 1 (Si) - [ 1.745945740000000, -0.193656290000000, -0.000000000000000 ] - [ 0.193656290000000, 1.745945740000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.510308280000000 ]- # 2 (Si) - [ 1.745945740000000, 0.193656290000000, -0.000000000000000 ] - [ -0.193656290000000, 1.745945740000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.510308280000000 ]- # 3 (As) - [ -2.197149200000000, 0.000000000000000, 0.412757690000000 ] - [ 0.000000000000000, -2.102511610000000, 0.000000000000000 ] - [ 0.346112700000000, -0.000000000000000, -1.882046990000000 ]- # 4 (As) - [ -2.102511610000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.197149200000000, -0.412757690000000 ] - [ -0.000000000000000, -0.346112700000000, -1.882046990000000 ]- # 5 (As) - [ -2.102511610000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.197149200000000, 0.412757690000000 ] - [ -0.000000000000000, 0.346112700000000, -1.882046990000000 ]- # 6 (As) - [ -2.197149200000000, 0.000000000000000, -0.412757690000000 ] - [ 0.000000000000000, -2.102511610000000, -0.000000000000000 ] - 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