# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7084759-fd12-421b-833c-a96a9f23312c/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 Pb4SeBr6 / Imm2 (44) / materials id 655489](https://mdr.nims.go.jp/datasets/f54047ba-8714-478a-953c-bdb690caa059) ## 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: "Imm2" number: 44 Hall_symbol: "I 2 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.159476725000000, 7.733165955000000, 4.885447295000000 ] # a - [ 2.159476725000000, -7.733165955000000, 4.885447295000000 ] # b - [ 2.159476725000000, 7.733165955000000, -4.885447295000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.502571210000000, 0.002571210000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.514133130000000, 0.773612650000000, 0.740520480000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.025593360000000, 0.025593360000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.033092170000000, 0.773612650000000, 0.259479520000000 ] mass: 207.200000 - symbol: Se # 5 coordinates: [ 0.212156450000000, 0.712156450000000, 0.500000000000000 ] mass: 78.960000 - symbol: Br # 6 coordinates: [ 0.328893420000000, 0.466136850000000, 0.862756570000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.603380280000000, 0.466136850000000, 0.137243430000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.910567800000000, 0.290844290000000, 0.619723510000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.671120780000000, 0.290844290000000, 0.380276490000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.881974040000000, 0.072590050000000, 0.809383990000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.263206060000000, 0.072590050000000, 0.190616010000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.064656571824470, 0.102344774144166 ] # a* - [ 0.231537573066457, 0.000000000000000, 0.102344774144166 ] # b* - [ 0.231537573066457, 0.064656571824470, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.318953450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.466331909999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.770894589999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.002571210000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.240520480000000, 0.273612650000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.525593360000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.759479520000000, 0.273612650000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.502571210000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.000000000000000, 0.740520480000000, 0.773612650000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025593360000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.259479520000000, 0.773612650000000 ] mass: 207.200000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.712156450000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.212156450000000 ] mass: 78.960000 reduced_to: 9 - symbol: Br # 11 coordinates: [ 0.000000000000000, 0.862756570000000, 0.466136850000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.000000000000000, 0.137243430000000, 0.466136850000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.619723510000000, 0.290844290000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.380276490000000, 0.290844290000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.500000000000000, 0.309383990000000, 0.572590050000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.690616010000000, 0.572590050000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.500000000000000, 0.362756570000000, 0.966136850000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 18 coordinates: [ 0.500000000000000, 0.637243430000000, 0.966136850000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 19 coordinates: [ 0.500000000000000, 0.119723510000000, 0.790844290000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.880276490000000, 0.790844290000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 21 coordinates: [ 0.000000000000000, 0.809383990000000, 0.072590050000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 22 coordinates: [ 0.000000000000000, 0.190616010000000, 0.072590050000000 ] mass: 79.904000 reduced_to: 16supercell: lattice: - [ 12.956860350000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.466331909999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.541789179999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.001285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.333333333333333, 0.500000000000000, 0.001285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.666666666666667, 0.500000000000000, 0.001285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.501285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.501285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.501285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 7 coordinates: [ 0.166666666666667, 0.240520480000000, 0.136806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.500000000000000, 0.240520480000000, 0.136806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 9 coordinates: [ 0.833333333333333, 0.240520480000000, 0.136806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 10 coordinates: [ 0.166666666666667, 0.240520480000000, 0.636806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 11 coordinates: [ 0.500000000000000, 0.240520480000000, 0.636806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 12 coordinates: [ 0.833333333333333, 0.240520480000000, 0.636806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.262796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.262796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.262796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.166666666666667, 0.500000000000000, 0.762796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.762796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 18 coordinates: [ 0.833333333333333, 0.500000000000000, 0.762796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 19 coordinates: [ 0.166666666666667, 0.759479520000000, 0.136806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.759479520000000, 0.136806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.833333333333333, 0.759479520000000, 0.136806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 22 coordinates: [ 0.166666666666667, 0.759479520000000, 0.636806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 23 coordinates: [ 0.500000000000000, 0.759479520000000, 0.636806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 24 coordinates: [ 0.833333333333333, 0.759479520000000, 0.636806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 25 coordinates: [ 0.166666666666667, 0.000000000000000, 0.251285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.251285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 27 coordinates: [ 0.833333333333333, 0.000000000000000, 0.251285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.751285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.751285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.751285605000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 31 coordinates: [ 0.000000000000000, 0.740520480000000, 0.386806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 32 coordinates: [ 0.333333333333333, 0.740520480000000, 0.386806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 33 coordinates: [ 0.666666666666667, 0.740520480000000, 0.386806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 34 coordinates: [ 0.000000000000000, 0.740520480000000, 0.886806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 35 coordinates: [ 0.333333333333333, 0.740520480000000, 0.886806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 36 coordinates: [ 0.666666666666667, 0.740520480000000, 0.886806325000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.012796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.012796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.012796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.512796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 41 coordinates: [ 0.333333333333333, 0.000000000000000, 0.512796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 42 coordinates: [ 0.666666666666667, 0.000000000000000, 0.512796680000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.259479520000000, 0.386806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 44 coordinates: [ 0.333333333333333, 0.259479520000000, 0.386806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 45 coordinates: [ 0.666666666666667, 0.259479520000000, 0.386806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 46 coordinates: [ 0.000000000000000, 0.259479520000000, 0.886806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 47 coordinates: [ 0.333333333333333, 0.259479520000000, 0.886806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 48 coordinates: [ 0.666666666666667, 0.259479520000000, 0.886806325000000 ] mass: 207.200000 reduced_to: 19 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.356078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.356078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.356078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.856078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.333333333333333, 0.500000000000000, 0.856078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.666666666666667, 0.500000000000000, 0.856078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.106078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.106078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.106078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 58 coordinates: [ 0.166666666666667, 0.000000000000000, 0.606078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.606078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 60 coordinates: [ 0.833333333333333, 0.000000000000000, 0.606078225000000 ] mass: 78.960000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.862756570000000, 0.233068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.333333333333333, 0.862756570000000, 0.233068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.666666666666667, 0.862756570000000, 0.233068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.000000000000000, 0.862756570000000, 0.733068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.333333333333333, 0.862756570000000, 0.733068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.666666666666667, 0.862756570000000, 0.733068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.000000000000000, 0.137243430000000, 0.233068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.333333333333333, 0.137243430000000, 0.233068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 69 coordinates: [ 0.666666666666667, 0.137243430000000, 0.233068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 70 coordinates: [ 0.000000000000000, 0.137243430000000, 0.733068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 71 coordinates: [ 0.333333333333333, 0.137243430000000, 0.733068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 72 coordinates: [ 0.666666666666667, 0.137243430000000, 0.733068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 73 coordinates: [ 0.000000000000000, 0.619723510000000, 0.145422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.333333333333333, 0.619723510000000, 0.145422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.666666666666667, 0.619723510000000, 0.145422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.000000000000000, 0.619723510000000, 0.645422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.333333333333333, 0.619723510000000, 0.645422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.666666666666667, 0.619723510000000, 0.645422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.000000000000000, 0.380276490000000, 0.145422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 80 coordinates: [ 0.333333333333333, 0.380276490000000, 0.145422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 81 coordinates: [ 0.666666666666667, 0.380276490000000, 0.145422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 82 coordinates: [ 0.000000000000000, 0.380276490000000, 0.645422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 83 coordinates: [ 0.333333333333333, 0.380276490000000, 0.645422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 84 coordinates: [ 0.666666666666667, 0.380276490000000, 0.645422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 85 coordinates: [ 0.166666666666667, 0.309383990000000, 0.286295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.500000000000000, 0.309383990000000, 0.286295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.833333333333333, 0.309383990000000, 0.286295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.166666666666667, 0.309383990000000, 0.786295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.500000000000000, 0.309383990000000, 0.786295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.833333333333333, 0.309383990000000, 0.786295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.166666666666667, 0.690616010000000, 0.286295025000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 92 coordinates: [ 0.500000000000000, 0.690616010000000, 0.286295025000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 93 coordinates: [ 0.833333333333333, 0.690616010000000, 0.286295025000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 94 coordinates: [ 0.166666666666667, 0.690616010000000, 0.786295025000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 95 coordinates: [ 0.500000000000000, 0.690616010000000, 0.786295025000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 96 coordinates: [ 0.833333333333333, 0.690616010000000, 0.786295025000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 97 coordinates: [ 0.166666666666667, 0.362756570000000, 0.483068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 98 coordinates: [ 0.500000000000000, 0.362756570000000, 0.483068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 99 coordinates: [ 0.833333333333333, 0.362756570000000, 0.483068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 100 coordinates: [ 0.166666666666667, 0.362756570000000, 0.983068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 101 coordinates: [ 0.500000000000000, 0.362756570000000, 0.983068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 102 coordinates: [ 0.833333333333333, 0.362756570000000, 0.983068425000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 103 coordinates: [ 0.166666666666667, 0.637243430000000, 0.483068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 104 coordinates: [ 0.500000000000000, 0.637243430000000, 0.483068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 105 coordinates: [ 0.833333333333333, 0.637243430000000, 0.483068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 106 coordinates: [ 0.166666666666667, 0.637243430000000, 0.983068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 107 coordinates: [ 0.500000000000000, 0.637243430000000, 0.983068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 108 coordinates: [ 0.833333333333333, 0.637243430000000, 0.983068425000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 109 coordinates: [ 0.166666666666667, 0.119723510000000, 0.395422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.119723510000000, 0.395422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 111 coordinates: [ 0.833333333333333, 0.119723510000000, 0.395422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 112 coordinates: [ 0.166666666666667, 0.119723510000000, 0.895422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 113 coordinates: [ 0.500000000000000, 0.119723510000000, 0.895422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 114 coordinates: [ 0.833333333333333, 0.119723510000000, 0.895422145000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 115 coordinates: [ 0.166666666666667, 0.880276490000000, 0.395422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 116 coordinates: [ 0.500000000000000, 0.880276490000000, 0.395422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 117 coordinates: [ 0.833333333333333, 0.880276490000000, 0.395422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 118 coordinates: [ 0.166666666666667, 0.880276490000000, 0.895422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 119 coordinates: [ 0.500000000000000, 0.880276490000000, 0.895422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 120 coordinates: [ 0.833333333333333, 0.880276490000000, 0.895422145000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 121 coordinates: [ 0.000000000000000, 0.809383990000000, 0.036295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 122 coordinates: [ 0.333333333333333, 0.809383990000000, 0.036295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 123 coordinates: [ 0.666666666666667, 0.809383990000000, 0.036295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 124 coordinates: [ 0.000000000000000, 0.809383990000000, 0.536295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 125 coordinates: [ 0.333333333333333, 0.809383990000000, 0.536295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 126 coordinates: [ 0.666666666666667, 0.809383990000000, 0.536295025000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 127 coordinates: [ 0.000000000000000, 0.190616010000000, 0.036295025000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 128 coordinates: [ 0.333333333333333, 0.190616010000000, 0.036295025000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 129 coordinates: [ 0.666666666666667, 0.190616010000000, 0.036295025000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 130 coordinates: [ 0.000000000000000, 0.190616010000000, 0.536295025000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 131 coordinates: [ 0.333333333333333, 0.190616010000000, 0.536295025000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 132 coordinates: [ 0.666666666666667, 0.190616010000000, 0.536295025000000 ] mass: 79.904000 reduced_to: 91born_effective_charge:- # 1 (Pb) - [ 3.270595670000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.668722410000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.781211920000000 ]- # 2 (Pb) - [ 4.489032100000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.527365530000000, 0.234172070000000 ] - [ -0.000000000000000, 0.474348540000000, 3.727999350000000 ]- # 3 (Pb) - [ 3.451657210000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.784337650000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.120658690000000 ]- # 4 (Pb) - [ 4.489032100000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.527365530000000, -0.234172070000000 ] - [ 0.000000000000000, -0.474348540000000, 3.727999350000000 ]- # 5 (Se) - [ -2.425325910000000, 0.000000000000000, 0.000000000000000 ] - 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