# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9d20f060-fff2-4fec-b30e-767c14303b12/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 K2CuAs / Cmcm (63) / materials id 15684](https://mdr.nims.go.jp/datasets/1d207e3a-c71c-4931-a6fc-d0a5d2d6cef5) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.994400290000000, -3.742997115000000, 0.000000000000000 ] # a - [ 4.994400290000000, 3.742997115000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.830490810000000 ] # c points: - symbol: K # 1 coordinates: [ 0.020930520000000, 0.317414540000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.979069480000000, 0.682585460000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.317414540000000, 0.020930520000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.682585460000000, 0.979069480000000, 0.750000000000000 ] mass: 39.098300 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: As # 7 coordinates: [ 0.259603840000000, 0.740396160000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.740396160000000, 0.259603840000000, 0.250000000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.100112119767637, -0.133582790645565, 0.000000000000000 ] # a* - [ 0.100112119767637, 0.133582790645565, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171512147533940 ] # c*unit_cell: lattice: - [ 9.988800579999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.485994230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.830490810000000 ] # c points: - symbol: K # 1 coordinates: [ 0.669172530000000, 0.648242010000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.330827470000000, 0.351757990000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.669172530000000, 0.351757990000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.330827470000000, 0.648242010000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.169172530000000, 0.148242010000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.830827470000000, 0.851757990000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.169172530000000, 0.851757990000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.830827470000000, 0.148242010000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: As # 13 coordinates: [ 0.000000000000000, 0.740396160000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.000000000000000, 0.259603840000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.500000000000000, 0.240396160000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 16 coordinates: [ 0.500000000000000, 0.759603840000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 14supercell: lattice: - [ 19.977601159999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.971988460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.660981619999999 ] # c points: - symbol: K # 1 coordinates: [ 0.334586265000000, 0.324121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.834586265000000, 0.324121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.334586265000000, 0.824121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.834586265000000, 0.824121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.334586265000000, 0.324121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.834586265000000, 0.324121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.334586265000000, 0.824121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.834586265000000, 0.824121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.165413735000000, 0.175878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.665413735000000, 0.175878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.165413735000000, 0.675878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.665413735000000, 0.675878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.165413735000000, 0.175878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.665413735000000, 0.175878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.165413735000000, 0.675878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.665413735000000, 0.675878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.334586265000000, 0.175878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.834586265000000, 0.175878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.334586265000000, 0.675878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.834586265000000, 0.675878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.334586265000000, 0.175878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.834586265000000, 0.175878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.334586265000000, 0.675878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.834586265000000, 0.675878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.165413735000000, 0.324121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.665413735000000, 0.324121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.165413735000000, 0.824121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.665413735000000, 0.824121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.165413735000000, 0.324121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.665413735000000, 0.324121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.165413735000000, 0.824121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.665413735000000, 0.824121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 33 coordinates: [ 0.084586265000000, 0.074121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 34 coordinates: [ 0.584586265000000, 0.074121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 35 coordinates: [ 0.084586265000000, 0.574121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 36 coordinates: [ 0.584586265000000, 0.574121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 37 coordinates: [ 0.084586265000000, 0.074121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 38 coordinates: [ 0.584586265000000, 0.074121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 39 coordinates: [ 0.084586265000000, 0.574121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 40 coordinates: [ 0.584586265000000, 0.574121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 41 coordinates: [ 0.415413735000000, 0.425878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 42 coordinates: [ 0.915413735000000, 0.425878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 43 coordinates: [ 0.415413735000000, 0.925878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 44 coordinates: [ 0.915413735000000, 0.925878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 45 coordinates: [ 0.415413735000000, 0.425878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 46 coordinates: [ 0.915413735000000, 0.425878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 47 coordinates: [ 0.415413735000000, 0.925878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 48 coordinates: [ 0.915413735000000, 0.925878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 49 coordinates: [ 0.084586265000000, 0.425878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 50 coordinates: [ 0.584586265000000, 0.425878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 51 coordinates: [ 0.084586265000000, 0.925878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 52 coordinates: [ 0.584586265000000, 0.925878995000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 53 coordinates: [ 0.084586265000000, 0.425878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 54 coordinates: [ 0.584586265000000, 0.425878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 55 coordinates: [ 0.084586265000000, 0.925878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 56 coordinates: [ 0.584586265000000, 0.925878995000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 57 coordinates: [ 0.415413735000000, 0.074121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 58 coordinates: [ 0.915413735000000, 0.074121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 59 coordinates: [ 0.415413735000000, 0.574121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 60 coordinates: [ 0.915413735000000, 0.574121005000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 61 coordinates: [ 0.415413735000000, 0.074121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 62 coordinates: [ 0.915413735000000, 0.074121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 63 coordinates: [ 0.415413735000000, 0.574121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 64 coordinates: [ 0.915413735000000, 0.574121005000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: Cu # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: As # 97 coordinates: [ 0.000000000000000, 0.370198080000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.500000000000000, 0.370198080000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.000000000000000, 0.870198080000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.500000000000000, 0.870198080000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.000000000000000, 0.370198080000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 102 coordinates: [ 0.500000000000000, 0.370198080000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 103 coordinates: [ 0.000000000000000, 0.870198080000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 104 coordinates: [ 0.500000000000000, 0.870198080000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 105 coordinates: [ 0.000000000000000, 0.129801920000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 106 coordinates: [ 0.500000000000000, 0.129801920000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 107 coordinates: [ 0.000000000000000, 0.629801920000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 108 coordinates: [ 0.500000000000000, 0.629801920000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 109 coordinates: [ 0.000000000000000, 0.129801920000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 110 coordinates: [ 0.500000000000000, 0.129801920000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 111 coordinates: [ 0.000000000000000, 0.629801920000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 112 coordinates: [ 0.500000000000000, 0.629801920000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 113 coordinates: [ 0.250000000000000, 0.120198080000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 114 coordinates: [ 0.750000000000000, 0.120198080000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 115 coordinates: [ 0.250000000000000, 0.620198080000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 116 coordinates: [ 0.750000000000000, 0.620198080000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 117 coordinates: [ 0.250000000000000, 0.120198080000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 118 coordinates: [ 0.750000000000000, 0.120198080000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 119 coordinates: [ 0.250000000000000, 0.620198080000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 120 coordinates: [ 0.750000000000000, 0.620198080000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 121 coordinates: [ 0.250000000000000, 0.379801920000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 122 coordinates: [ 0.750000000000000, 0.379801920000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 123 coordinates: [ 0.250000000000000, 0.879801920000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 124 coordinates: [ 0.750000000000000, 0.879801920000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 125 coordinates: [ 0.250000000000000, 0.379801920000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 126 coordinates: [ 0.750000000000000, 0.379801920000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 127 coordinates: [ 0.250000000000000, 0.879801920000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 128 coordinates: [ 0.750000000000000, 0.879801920000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.140577090000000, -0.111303450000000, 0.000000000000000 ] - [ -0.245122240000000, 1.116947250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.048600100000000 ]- # 2 (K) - [ 1.140577090000000, -0.111303450000000, 0.000000000000000 ] - [ -0.245122240000000, 1.116947250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.048600100000000 ]- # 3 (K) - [ 1.140577090000000, 0.111303450000000, 0.000000000000000 ] - [ 0.245122240000000, 1.116947250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.048600100000000 ]- # 4 (K) - [ 1.140577090000000, 0.111303450000000, 0.000000000000000 ] - [ 0.245122240000000, 1.116947250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.048600100000000 ]- # 5 (Cu) - [ -0.833744230000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.303331880000000, 0.811225110000000 ] - [ -0.000000000000000, 1.534454210000000, 0.382134170000000 ]- # 6 (Cu) - [ -0.833744230000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.303331880000000, -0.811225110000000 ] - [ 0.000000000000000, -1.534454210000000, 0.382134170000000 ]- # 7 (As) - [ -1.447409950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.537226380000000, 0.000000000000000 ] - 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