# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f28374df-42cb-433b-b092-39d7d95fe1f5/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 CsAuSe3 / C2/c (15) / materials id 567913](https://mdr.nims.go.jp/datasets/e92de2f3-0da7-487f-90df-d4bb3474816a) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.251311175000000, -6.568370910000000, 0.021630585000000 ] # a - [ 3.251311175000000, 6.568370910000000, 0.021630585000000 ] # b - [ -2.749868460000000, 0.000000000000000, 7.021372540000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.153581200000000, 0.846418800000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.846418800000000, 0.153581200000000, 0.750000000000000 ] mass: 132.905452 - symbol: Au # 3 coordinates: [ 0.567497380000000, 0.432502620000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 4 coordinates: [ 0.432502620000000, 0.567497380000000, 0.250000000000000 ] mass: 196.966569 - symbol: Se # 5 coordinates: [ 0.632048270000000, 0.801135110000000, 0.048656370000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.801135110000000, 0.632048270000000, 0.548656370000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.367951730000000, 0.198864890000000, 0.951343630000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.198864890000000, 0.367951730000000, 0.451343630000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.802400170000000, 0.197599830000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.197599830000000, 0.802400170000000, 0.750000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.153384460337606, -0.076122375981962, 0.060071885850470 ] # a* - [ 0.153384460337606, 0.076122375981962, 0.060071885850470 ] # b* - [ -0.000945056137703, -0.000000000000000, 0.142052172029317 ] # c*unit_cell: lattice: - [ 6.502622350000000, 0.000000000000000, 0.043261170000000 ] # a - [ 0.000000000000000, 13.136741819999999, 0.000000000000000 ] # b - [ -2.749868460000000, 0.000000000000000, 7.021372540000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.846418800000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.653581200000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.346418800000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.153581200000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Au # 5 coordinates: [ 0.500000000000000, 0.932502620000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.000000000000000, 0.567497380000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.432502620000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.067497380000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Se # 9 coordinates: [ 0.216591690000000, 0.584543420000000, 0.048656370000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.716591690000000, 0.915456580000000, 0.548656370000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.283408310000000, 0.915456580000000, 0.951343630000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.783408310000000, 0.584543420000000, 0.451343630000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.500000000000000, 0.697599830000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.000000000000000, 0.802400170000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.716591690000000, 0.084543420000000, 0.048656370000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.216591690000000, 0.415456580000000, 0.548656370000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 17 coordinates: [ 0.783408310000000, 0.415456580000000, 0.951343630000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 18 coordinates: [ 0.283408310000000, 0.084543420000000, 0.451343630000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.197599830000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.302400170000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 14supercell: lattice: - [ 19.507867050000002, 0.000000000000000, 0.129783510000000 ] # a - [ 0.000000000000000, 13.136741819999999, 0.000000000000000 ] # b - [ -5.499736920000000, 0.000000000000000, 14.042745080000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.846418800000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333333333333, 0.846418800000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666666666667, 0.846418800000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.846418800000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333333333333, 0.846418800000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666666666667, 0.846418800000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.166666666666667, 0.653581200000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.653581200000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.833333333333333, 0.653581200000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.166666666666667, 0.653581200000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.653581200000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.833333333333333, 0.653581200000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.166666666666667, 0.346418800000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.346418800000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.833333333333333, 0.346418800000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.166666666666667, 0.346418800000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.346418800000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.833333333333333, 0.346418800000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.153581200000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.333333333333333, 0.153581200000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.666666666666667, 0.153581200000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.153581200000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 23 coordinates: [ 0.333333333333333, 0.153581200000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 24 coordinates: [ 0.666666666666667, 0.153581200000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Au # 25 coordinates: [ 0.166666666666667, 0.932502620000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 26 coordinates: [ 0.500000000000000, 0.932502620000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 27 coordinates: [ 0.833333333333333, 0.932502620000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 28 coordinates: [ 0.166666666666667, 0.932502620000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 29 coordinates: [ 0.500000000000000, 0.932502620000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 30 coordinates: [ 0.833333333333333, 0.932502620000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 31 coordinates: [ 0.000000000000000, 0.567497380000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 32 coordinates: [ 0.333333333333333, 0.567497380000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 33 coordinates: [ 0.666666666666667, 0.567497380000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 34 coordinates: [ 0.000000000000000, 0.567497380000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 35 coordinates: [ 0.333333333333333, 0.567497380000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 36 coordinates: [ 0.666666666666667, 0.567497380000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 37 coordinates: [ 0.000000000000000, 0.432502620000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 38 coordinates: [ 0.333333333333333, 0.432502620000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 39 coordinates: [ 0.666666666666667, 0.432502620000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 40 coordinates: [ 0.000000000000000, 0.432502620000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 41 coordinates: [ 0.333333333333333, 0.432502620000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 42 coordinates: [ 0.666666666666667, 0.432502620000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 43 coordinates: [ 0.166666666666667, 0.067497380000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 44 coordinates: [ 0.500000000000000, 0.067497380000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 45 coordinates: [ 0.833333333333333, 0.067497380000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 46 coordinates: [ 0.166666666666667, 0.067497380000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 47 coordinates: [ 0.500000000000000, 0.067497380000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 48 coordinates: [ 0.833333333333333, 0.067497380000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Se # 49 coordinates: [ 0.072197230000000, 0.584543420000000, 0.024328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.405530563333333, 0.584543420000000, 0.024328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.738863896666667, 0.584543420000000, 0.024328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.072197230000000, 0.584543420000000, 0.524328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.405530563333333, 0.584543420000000, 0.524328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.738863896666667, 0.584543420000000, 0.524328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.238863896666667, 0.915456580000000, 0.274328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.572197230000000, 0.915456580000000, 0.274328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.905530563333333, 0.915456580000000, 0.274328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.238863896666667, 0.915456580000000, 0.774328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.572197230000000, 0.915456580000000, 0.774328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.905530563333333, 0.915456580000000, 0.774328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.094469436666667, 0.915456580000000, 0.475671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.427802770000000, 0.915456580000000, 0.475671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.761136103333333, 0.915456580000000, 0.475671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.094469436666667, 0.915456580000000, 0.975671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.427802770000000, 0.915456580000000, 0.975671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.761136103333333, 0.915456580000000, 0.975671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.261136103333333, 0.584543420000000, 0.225671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.594469436666667, 0.584543420000000, 0.225671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.927802770000000, 0.584543420000000, 0.225671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.261136103333333, 0.584543420000000, 0.725671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.594469436666667, 0.584543420000000, 0.725671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.927802770000000, 0.584543420000000, 0.725671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.166666666666667, 0.697599830000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.697599830000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.833333333333333, 0.697599830000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.166666666666667, 0.697599830000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.500000000000000, 0.697599830000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.833333333333333, 0.697599830000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.000000000000000, 0.802400170000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.333333333333333, 0.802400170000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.666666666666667, 0.802400170000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.000000000000000, 0.802400170000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.333333333333333, 0.802400170000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.666666666666667, 0.802400170000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.238863896666667, 0.084543420000000, 0.024328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.572197230000000, 0.084543420000000, 0.024328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.905530563333333, 0.084543420000000, 0.024328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.238863896666667, 0.084543420000000, 0.524328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.572197230000000, 0.084543420000000, 0.524328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 90 coordinates: [ 0.905530563333333, 0.084543420000000, 0.524328185000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 91 coordinates: [ 0.072197230000000, 0.415456580000000, 0.274328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 92 coordinates: [ 0.405530563333333, 0.415456580000000, 0.274328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 93 coordinates: [ 0.738863896666667, 0.415456580000000, 0.274328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 94 coordinates: [ 0.072197230000000, 0.415456580000000, 0.774328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 95 coordinates: [ 0.405530563333333, 0.415456580000000, 0.774328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 96 coordinates: [ 0.738863896666667, 0.415456580000000, 0.774328185000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 97 coordinates: [ 0.261136103333333, 0.415456580000000, 0.475671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 98 coordinates: [ 0.594469436666667, 0.415456580000000, 0.475671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 99 coordinates: [ 0.927802770000000, 0.415456580000000, 0.475671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 100 coordinates: [ 0.261136103333333, 0.415456580000000, 0.975671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 101 coordinates: [ 0.594469436666667, 0.415456580000000, 0.975671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 102 coordinates: [ 0.927802770000000, 0.415456580000000, 0.975671815000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 103 coordinates: [ 0.094469436666667, 0.084543420000000, 0.225671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 104 coordinates: [ 0.427802770000000, 0.084543420000000, 0.225671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 105 coordinates: [ 0.761136103333333, 0.084543420000000, 0.225671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 106 coordinates: [ 0.094469436666667, 0.084543420000000, 0.725671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 107 coordinates: [ 0.427802770000000, 0.084543420000000, 0.725671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 108 coordinates: [ 0.761136103333333, 0.084543420000000, 0.725671815000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 109 coordinates: [ 0.000000000000000, 0.197599830000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.333333333333333, 0.197599830000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.666666666666667, 0.197599830000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.000000000000000, 0.197599830000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 113 coordinates: [ 0.333333333333333, 0.197599830000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 114 coordinates: [ 0.666666666666667, 0.197599830000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 115 coordinates: [ 0.166666666666667, 0.302400170000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 116 coordinates: [ 0.500000000000000, 0.302400170000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 117 coordinates: [ 0.833333333333333, 0.302400170000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 118 coordinates: [ 0.166666666666667, 0.302400170000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 119 coordinates: [ 0.500000000000000, 0.302400170000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 120 coordinates: [ 0.833333333333333, 0.302400170000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79born_effective_charge:- # 1 (Cs) - [ 1.581110600000000, -0.000000000000000, -0.155250490000000 ] - [ 0.000000000000000, 1.569952110000000, -0.000000000000000 ] - [ -0.107696820000000, -0.000000000000000, 1.434900440000000 ]- # 2 (Cs) - [ 1.581110600000000, -0.000000000000000, -0.155250490000000 ] - [ 0.000000000000000, 1.569952110000000, -0.000000000000000 ] - [ -0.107696820000000, -0.000000000000000, 1.434900440000000 ]- # 3 (Au) - [ 0.832339770000000, 0.000000000000000, -1.144067740000000 ] - [ 0.000000000000000, -0.725669020000000, -0.000000000000000 ] - [ -0.280669070000000, -0.000000000000000, -0.386444080000000 ]- # 4 (Au) - [ 0.832339770000000, 0.000000000000000, -1.144067740000000 ] - [ 0.000000000000000, -0.725669020000000, -0.000000000000000 ] - [ -0.280669070000000, -0.000000000000000, -0.386444080000000 ]- # 5 (Se) - [ -0.963434420000000, 0.021322390000000, 0.140622610000000 ] - [ -0.064189680000000, -0.376269300000000, 0.696947860000000 ] - [ 0.049032600000000, 0.581609620000000, -0.847504870000000 ]- # 6 (Se) - [ -0.963434420000000, -0.021322390000000, 0.140622610000000 ] - [ 0.064189680000000, -0.376269300000000, -0.696947860000000 ] - [ 0.049032600000000, -0.581609620000000, -0.847504870000000 ]- # 7 (Se) - [ -0.963434420000000, 0.021322390000000, 0.140622610000000 ] - [ -0.064189680000000, -0.376269300000000, 0.696947860000000 ] - [ 0.049032600000000, 0.581609620000000, -0.847504870000000 ]- # 8 (Se) - [ -0.963434420000000, -0.021322390000000, 0.140622610000000 ] - [ 0.064189680000000, -0.376269300000000, -0.696947860000000 ] - [ 0.049032600000000, -0.581609620000000, -0.847504870000000 ]- # 9 (Se) - [ -0.486581530000000, -0.000000000000000, 1.018073010000000 ] - [ -0.000000000000000, -0.091744490000000, 0.000000000000000 ] - [ 0.290300680000000, 0.000000000000000, 0.646553390000000 ]- # 10 (Se) - [ -0.486581530000000, -0.000000000000000, 1.018073010000000 ] - [ -0.000000000000000, -0.091744490000000, 0.000000000000000 ] - [ 0.290300680000000, 0.000000000000000, 0.646553390000000 ]dielectric_constant: - [ 9.126878610000000, 0.000000000000000, 1.915973080000000 ] - [ 0.000000000000000, 8.355460440000000, 0.000000000000000 ] - [ 1.915997960000000, 0.000000000000000, 9.405281629999999 ]displacements:- atom: 1 displacement: [ 0.0099997787032455, 0.0000000000000000, 0.0000665273336139 ] forces: - [ -0.0165039600000000, 0.0065776900000000, 0.0072182400000000 ] - [ 0.0013884000000000, 0.0022725400000000, -0.0023202700000000 ] - [ -0.0008983000000000, 0.0022668900000000, 0.0022721200000000 ] - [ 0.0000108000000000, 0.0066209700000000, -0.0002533200000000 ] - 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