# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d9182aa-4ce7-4048-8ca1-627eeb010a85/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 DyCuS2 / Pnma (62) / materials id 555044](https://mdr.nims.go.jp/datasets/1bc380af-0b8f-49c0-b34a-ee8322386849) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.245394850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.890555110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.157749350000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.632460480000000, 0.250000000000000, 0.996375570000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.867539520000000, 0.750000000000000, 0.496375570000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.367539520000000, 0.750000000000000, 0.003624430000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.132460480000000, 0.250000000000000, 0.503624430000000 ] mass: 162.500000 - symbol: Cu # 5 coordinates: [ 0.458707110000000, 0.250000000000000, 0.369577370000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.541292890000000, 0.750000000000000, 0.630422630000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.958707110000000, 0.250000000000000, 0.130422630000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.041292890000000, 0.750000000000000, 0.869577370000000 ] mass: 63.546000 - symbol: S # 9 coordinates: [ 0.541835060000000, 0.750000000000000, 0.249987620000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.703311480000000, 0.750000000000000, 0.752389430000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.458164940000000, 0.250000000000000, 0.750012380000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.041835060000000, 0.750000000000000, 0.250012380000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.296688520000000, 0.250000000000000, 0.247610570000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.958164940000000, 0.250000000000000, 0.749987620000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.796688520000000, 0.250000000000000, 0.252389430000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.203311480000000, 0.750000000000000, 0.747610570000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.075497938062601, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.257032729707304, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162396996558491 ] # c*unit_cell: lattice: - [ 13.245394850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.890555110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.157749350000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.632460480000000, 0.250000000000000, 0.996375570000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.867539520000000, 0.750000000000000, 0.496375570000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.367539520000000, 0.750000000000000, 0.003624430000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.132460480000000, 0.250000000000000, 0.503624430000000 ] mass: 162.500000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.458707110000000, 0.250000000000000, 0.369577370000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.541292890000000, 0.750000000000000, 0.630422630000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.958707110000000, 0.250000000000000, 0.130422630000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.041292890000000, 0.750000000000000, 0.869577370000000 ] mass: 63.546000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.541835060000000, 0.750000000000000, 0.249987620000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.703311480000000, 0.750000000000000, 0.752389430000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.458164940000000, 0.250000000000000, 0.750012380000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.041835060000000, 0.750000000000000, 0.250012380000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.296688520000000, 0.250000000000000, 0.247610570000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.958164940000000, 0.250000000000000, 0.749987620000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.796688520000000, 0.250000000000000, 0.252389430000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.203311480000000, 0.750000000000000, 0.747610570000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 13.245394850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.562220440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.315498699999999 ] # c points: - symbol: Dy # 1 coordinates: [ 0.632460480000000, 0.062500000000000, 0.498187785000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.632460480000000, 0.312500000000000, 0.498187785000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.632460480000000, 0.562500000000000, 0.498187785000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 4 coordinates: [ 0.632460480000000, 0.812500000000000, 0.498187785000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 5 coordinates: [ 0.632460480000000, 0.062500000000000, 0.998187785000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 6 coordinates: [ 0.632460480000000, 0.312500000000000, 0.998187785000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 7 coordinates: [ 0.632460480000000, 0.562500000000000, 0.998187785000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 8 coordinates: [ 0.632460480000000, 0.812500000000000, 0.998187785000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 9 coordinates: [ 0.867539520000000, 0.187500000000000, 0.248187785000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.867539520000000, 0.437500000000000, 0.248187785000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.867539520000000, 0.687500000000000, 0.248187785000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 12 coordinates: [ 0.867539520000000, 0.937500000000000, 0.248187785000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 13 coordinates: [ 0.867539520000000, 0.187500000000000, 0.748187785000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 14 coordinates: [ 0.867539520000000, 0.437500000000000, 0.748187785000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 15 coordinates: [ 0.867539520000000, 0.687500000000000, 0.748187785000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 16 coordinates: [ 0.867539520000000, 0.937500000000000, 0.748187785000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 17 coordinates: [ 0.367539520000000, 0.187500000000000, 0.001812215000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 18 coordinates: [ 0.367539520000000, 0.437500000000000, 0.001812215000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 19 coordinates: [ 0.367539520000000, 0.687500000000000, 0.001812215000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 20 coordinates: [ 0.367539520000000, 0.937500000000000, 0.001812215000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 21 coordinates: [ 0.367539520000000, 0.187500000000000, 0.501812215000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 22 coordinates: [ 0.367539520000000, 0.437500000000000, 0.501812215000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 23 coordinates: [ 0.367539520000000, 0.687500000000000, 0.501812215000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 24 coordinates: [ 0.367539520000000, 0.937500000000000, 0.501812215000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 25 coordinates: [ 0.132460480000000, 0.062500000000000, 0.251812215000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.132460480000000, 0.312500000000000, 0.251812215000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 27 coordinates: [ 0.132460480000000, 0.562500000000000, 0.251812215000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 28 coordinates: [ 0.132460480000000, 0.812500000000000, 0.251812215000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 29 coordinates: [ 0.132460480000000, 0.062500000000000, 0.751812215000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 30 coordinates: [ 0.132460480000000, 0.312500000000000, 0.751812215000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 31 coordinates: [ 0.132460480000000, 0.562500000000000, 0.751812215000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 32 coordinates: [ 0.132460480000000, 0.812500000000000, 0.751812215000000 ] mass: 162.500000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.458707110000000, 0.062500000000000, 0.184788685000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.458707110000000, 0.312500000000000, 0.184788685000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.458707110000000, 0.562500000000000, 0.184788685000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.458707110000000, 0.812500000000000, 0.184788685000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.458707110000000, 0.062500000000000, 0.684788685000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.458707110000000, 0.312500000000000, 0.684788685000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.458707110000000, 0.562500000000000, 0.684788685000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.458707110000000, 0.812500000000000, 0.684788685000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.541292890000000, 0.187500000000000, 0.315211315000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.541292890000000, 0.437500000000000, 0.315211315000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.541292890000000, 0.687500000000000, 0.315211315000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.541292890000000, 0.937500000000000, 0.315211315000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.541292890000000, 0.187500000000000, 0.815211315000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.541292890000000, 0.437500000000000, 0.815211315000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.541292890000000, 0.687500000000000, 0.815211315000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.541292890000000, 0.937500000000000, 0.815211315000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 49 coordinates: [ 0.958707110000000, 0.062500000000000, 0.065211315000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.958707110000000, 0.312500000000000, 0.065211315000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.958707110000000, 0.562500000000000, 0.065211315000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.958707110000000, 0.812500000000000, 0.065211315000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.958707110000000, 0.062500000000000, 0.565211315000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.958707110000000, 0.312500000000000, 0.565211315000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.958707110000000, 0.562500000000000, 0.565211315000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.958707110000000, 0.812500000000000, 0.565211315000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 57 coordinates: [ 0.041292890000000, 0.187500000000000, 0.434788685000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.041292890000000, 0.437500000000000, 0.434788685000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.041292890000000, 0.687500000000000, 0.434788685000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.041292890000000, 0.937500000000000, 0.434788685000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.041292890000000, 0.187500000000000, 0.934788685000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 62 coordinates: [ 0.041292890000000, 0.437500000000000, 0.934788685000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 63 coordinates: [ 0.041292890000000, 0.687500000000000, 0.934788685000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 64 coordinates: [ 0.041292890000000, 0.937500000000000, 0.934788685000000 ] mass: 63.546000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.541835060000000, 0.187500000000000, 0.124993810000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.541835060000000, 0.437500000000000, 0.124993810000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.541835060000000, 0.687500000000000, 0.124993810000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.541835060000000, 0.937500000000000, 0.124993810000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.541835060000000, 0.187500000000000, 0.624993810000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.541835060000000, 0.437500000000000, 0.624993810000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.541835060000000, 0.687500000000000, 0.624993810000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.541835060000000, 0.937500000000000, 0.624993810000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.703311480000000, 0.187500000000000, 0.376194715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.703311480000000, 0.437500000000000, 0.376194715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.703311480000000, 0.687500000000000, 0.376194715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.703311480000000, 0.937500000000000, 0.376194715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.703311480000000, 0.187500000000000, 0.876194715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.703311480000000, 0.437500000000000, 0.876194715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.703311480000000, 0.687500000000000, 0.876194715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.703311480000000, 0.937500000000000, 0.876194715000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.458164940000000, 0.062500000000000, 0.375006190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.458164940000000, 0.312500000000000, 0.375006190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.458164940000000, 0.562500000000000, 0.375006190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.458164940000000, 0.812500000000000, 0.375006190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.458164940000000, 0.062500000000000, 0.875006190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.458164940000000, 0.312500000000000, 0.875006190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.458164940000000, 0.562500000000000, 0.875006190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.458164940000000, 0.812500000000000, 0.875006190000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.041835060000000, 0.187500000000000, 0.125006190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.041835060000000, 0.437500000000000, 0.125006190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.041835060000000, 0.687500000000000, 0.125006190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.041835060000000, 0.937500000000000, 0.125006190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.041835060000000, 0.187500000000000, 0.625006190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.041835060000000, 0.437500000000000, 0.625006190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.041835060000000, 0.687500000000000, 0.625006190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.041835060000000, 0.937500000000000, 0.625006190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.296688520000000, 0.062500000000000, 0.123805285000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.296688520000000, 0.312500000000000, 0.123805285000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.296688520000000, 0.562500000000000, 0.123805285000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.296688520000000, 0.812500000000000, 0.123805285000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.296688520000000, 0.062500000000000, 0.623805285000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.296688520000000, 0.312500000000000, 0.623805285000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.296688520000000, 0.562500000000000, 0.623805285000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.296688520000000, 0.812500000000000, 0.623805285000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.958164940000000, 0.062500000000000, 0.374993810000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.958164940000000, 0.312500000000000, 0.374993810000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.958164940000000, 0.562500000000000, 0.374993810000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.958164940000000, 0.812500000000000, 0.374993810000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.958164940000000, 0.062500000000000, 0.874993810000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.958164940000000, 0.312500000000000, 0.874993810000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.958164940000000, 0.562500000000000, 0.874993810000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.958164940000000, 0.812500000000000, 0.874993810000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.796688520000000, 0.062500000000000, 0.126194715000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.796688520000000, 0.312500000000000, 0.126194715000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.796688520000000, 0.562500000000000, 0.126194715000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.796688520000000, 0.812500000000000, 0.126194715000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.796688520000000, 0.062500000000000, 0.626194715000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.796688520000000, 0.312500000000000, 0.626194715000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.796688520000000, 0.562500000000000, 0.626194715000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.796688520000000, 0.812500000000000, 0.626194715000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.203311480000000, 0.187500000000000, 0.373805285000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.203311480000000, 0.437500000000000, 0.373805285000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.203311480000000, 0.687500000000000, 0.373805285000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.203311480000000, 0.937500000000000, 0.373805285000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.203311480000000, 0.187500000000000, 0.873805285000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.203311480000000, 0.437500000000000, 0.873805285000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.203311480000000, 0.687500000000000, 0.873805285000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.203311480000000, 0.937500000000000, 0.873805285000000 ] mass: 32.065000 reduced_to: 121born_effective_charge:- # 1 (Dy) - [ 4.135411170000000, 0.000000000000000, 0.237444920000000 ] - [ 0.000000000000000, 4.793213610000000, 0.000000000000000 ] - [ 0.412468730000000, 0.000000000000000, 4.009450530000000 ]- # 2 (Dy) - [ 4.135411170000000, 0.000000000000000, -0.237444920000000 ] - [ 0.000000000000000, 4.793213610000000, 0.000000000000000 ] - [ -0.412468730000000, 0.000000000000000, 4.009450530000000 ]- # 3 (Dy) - [ 4.135411170000000, 0.000000000000000, 0.237444920000000 ] - [ 0.000000000000000, 4.793213610000000, 0.000000000000000 ] - [ 0.412468730000000, 0.000000000000000, 4.009450530000000 ]- # 4 (Dy) - [ 4.135411170000000, 0.000000000000000, -0.237444920000000 ] - [ 0.000000000000000, 4.793213610000000, 0.000000000000000 ] - [ -0.412468730000000, 0.000000000000000, 4.009450530000000 ]- # 5 (Cu) - [ 0.487424200000000, 0.000000000000000, 0.050230410000000 ] - [ 0.000000000000000, 0.835025020000000, 0.000000000000000 ] - [ 0.124156740000000, 0.000000000000000, 0.681450670000000 ]- # 6 (Cu) - [ 0.487424200000000, 0.000000000000000, 0.050230410000000 ] - [ 0.000000000000000, 0.835025020000000, 0.000000000000000 ] - [ 0.124156740000000, 0.000000000000000, 0.681450670000000 ]- # 7 (Cu) - [ 0.487424200000000, 0.000000000000000, -0.050230410000000 ] - [ 0.000000000000000, 0.835025020000000, 0.000000000000000 ] - [ -0.124156740000000, 0.000000000000000, 0.681450670000000 ]- # 8 (Cu) - [ 0.487424200000000, 0.000000000000000, -0.050230410000000 ] - [ 0.000000000000000, 0.835025020000000, 0.000000000000000 ] - [ -0.124156740000000, 0.000000000000000, 0.681450670000000 ]- # 9 (S) - [ -1.969619880000000, 0.000000000000000, 0.284176420000000 ] - [ 0.000000000000000, -2.962077380000000, 0.000000000000000 ] - 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