# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/61ab6e1a-d267-4b23-be1f-62f528f564e2/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 Sr2LiReN4 / P2_1/m (11) / materials id 10556](https://mdr.nims.go.jp/datasets/ac32a50d-2c71-4da5-a417-c2093905b39e) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.135600950000000, 0.000000000000000, -0.006103690000000 ] # a - [ 0.000000000000000, 5.812457420000000, 0.000000000000000 ] # b - [ -1.939223130000000, 0.000000000000000, 6.560957650000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.196001490000000, 0.250000000000000, 0.810125390000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.803998510000000, 0.750000000000000, 0.189874610000000 ] mass: 6.941000 - symbol: N # 3 coordinates: [ 0.028726360000000, 0.497023570000000, 0.247952290000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.971273640000000, 0.997023570000000, 0.752047710000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.971273640000000, 0.502976430000000, 0.752047710000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.028726360000000, 0.002976430000000, 0.247952290000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.402755750000000, 0.250000000000000, 0.127079530000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.597244250000000, 0.750000000000000, 0.872920470000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.385199140000000, 0.250000000000000, 0.566737700000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.614800860000000, 0.750000000000000, 0.433262300000000 ] mass: 14.006700 - symbol: Sr # 11 coordinates: [ 0.237338670000000, 0.750000000000000, 0.556787780000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.762661330000000, 0.250000000000000, 0.443212220000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.719404070000000, 0.250000000000000, 0.931543130000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.280595930000000, 0.750000000000000, 0.068456870000000 ] mass: 87.620000 - symbol: Re # 15 coordinates: [ 0.781580500000000, 0.750000000000000, 0.701402680000000 ] mass: 186.207000 - symbol: Re # 16 coordinates: [ 0.218419500000000, 0.250000000000000, 0.298597320000000 ] mass: 186.207000 reciprocal_lattice: # without 2pi - [ 0.163031156608904, 0.000000000000000, 0.048187140760867 ] # a* - [ 0.000000000000000, 0.172044271078720, 0.000000000000000 ] # b* - [ 0.000151668657743, 0.000000000000000, 0.152461602822446 ] # c*unit_cell: lattice: - [ 6.135600950000000, 0.000000000000000, -0.006103690000000 ] # a - [ 0.000000000000000, 5.812457420000000, 0.000000000000000 ] # b - [ -1.939223130000000, 0.000000000000000, 6.560957650000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.196001490000000, 0.250000000000000, 0.810125390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.803998510000000, 0.750000000000000, 0.189874610000000 ] mass: 6.941000 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.028726360000000, 0.497023570000000, 0.247952290000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.971273640000000, 0.997023570000000, 0.752047710000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.971273640000000, 0.502976430000000, 0.752047710000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.028726360000000, 0.002976430000000, 0.247952290000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.402755750000000, 0.250000000000000, 0.127079530000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.597244250000000, 0.750000000000000, 0.872920470000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.385199140000000, 0.250000000000000, 0.566737700000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.614800860000000, 0.750000000000000, 0.433262300000000 ] mass: 14.006700 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.237338670000000, 0.750000000000000, 0.556787780000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.762661330000000, 0.250000000000000, 0.443212220000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.719404070000000, 0.250000000000000, 0.931543130000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.280595930000000, 0.750000000000000, 0.068456870000000 ] mass: 87.620000 reduced_to: 14 - symbol: Re # 15 coordinates: [ 0.781580500000000, 0.750000000000000, 0.701402680000000 ] mass: 186.207000 reduced_to: 15 - symbol: Re # 16 coordinates: [ 0.218419500000000, 0.250000000000000, 0.298597320000000 ] mass: 186.207000 reduced_to: 16supercell: lattice: - [ 12.271201899999999, 0.000000000000000, -0.012207380000000 ] # a - [ 0.000000000000000, 11.624914840000001, 0.000000000000000 ] # b - [ -3.878446260000000, 0.000000000000000, 13.121915300000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.098000745000000, 0.125000000000000, 0.405062695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.598000745000000, 0.125000000000000, 0.405062695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.098000745000000, 0.625000000000000, 0.405062695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.598000745000000, 0.625000000000000, 0.405062695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.098000745000000, 0.125000000000000, 0.905062695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.598000745000000, 0.125000000000000, 0.905062695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.098000745000000, 0.625000000000000, 0.905062695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.598000745000000, 0.625000000000000, 0.905062695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.401999255000000, 0.375000000000000, 0.094937305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.901999255000000, 0.375000000000000, 0.094937305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.401999255000000, 0.875000000000000, 0.094937305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.901999255000000, 0.875000000000000, 0.094937305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.401999255000000, 0.375000000000000, 0.594937305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.901999255000000, 0.375000000000000, 0.594937305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.401999255000000, 0.875000000000000, 0.594937305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.901999255000000, 0.875000000000000, 0.594937305000000 ] mass: 6.941000 reduced_to: 9 - symbol: N # 17 coordinates: [ 0.014363180000000, 0.248511785000000, 0.123976145000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.514363180000000, 0.248511785000000, 0.123976145000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.014363180000000, 0.748511785000000, 0.123976145000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.514363180000000, 0.748511785000000, 0.123976145000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.014363180000000, 0.248511785000000, 0.623976145000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 22 coordinates: [ 0.514363180000000, 0.248511785000000, 0.623976145000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 23 coordinates: [ 0.014363180000000, 0.748511785000000, 0.623976145000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 24 coordinates: [ 0.514363180000000, 0.748511785000000, 0.623976145000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 25 coordinates: [ 0.485636820000000, 0.498511785000000, 0.376023855000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.985636820000000, 0.498511785000000, 0.376023855000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.485636820000000, 0.998511785000000, 0.376023855000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.985636820000000, 0.998511785000000, 0.376023855000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.485636820000000, 0.498511785000000, 0.876023855000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 30 coordinates: [ 0.985636820000000, 0.498511785000000, 0.876023855000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 31 coordinates: [ 0.485636820000000, 0.998511785000000, 0.876023855000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 32 coordinates: [ 0.985636820000000, 0.998511785000000, 0.876023855000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 33 coordinates: [ 0.485636820000000, 0.251488215000000, 0.376023855000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.985636820000000, 0.251488215000000, 0.376023855000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.485636820000000, 0.751488215000000, 0.376023855000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.985636820000000, 0.751488215000000, 0.376023855000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.485636820000000, 0.251488215000000, 0.876023855000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.985636820000000, 0.251488215000000, 0.876023855000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 39 coordinates: [ 0.485636820000000, 0.751488215000000, 0.876023855000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 40 coordinates: [ 0.985636820000000, 0.751488215000000, 0.876023855000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.014363180000000, 0.001488215000000, 0.123976145000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.514363180000000, 0.001488215000000, 0.123976145000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.014363180000000, 0.501488215000000, 0.123976145000000 ] mass: 14.006700 reduced_to: 41 - 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symbol: N # 53 coordinates: [ 0.201377875000000, 0.125000000000000, 0.563539765000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.701377875000000, 0.125000000000000, 0.563539765000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.201377875000000, 0.625000000000000, 0.563539765000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.701377875000000, 0.625000000000000, 0.563539765000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.298622125000000, 0.375000000000000, 0.436460235000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.798622125000000, 0.375000000000000, 0.436460235000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.298622125000000, 0.875000000000000, 0.436460235000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.798622125000000, 0.875000000000000, 0.436460235000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.298622125000000, 0.375000000000000, 0.936460235000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 62 coordinates: [ 0.798622125000000, 0.375000000000000, 0.936460235000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 63 coordinates: [ 0.298622125000000, 0.875000000000000, 0.936460235000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 64 coordinates: [ 0.798622125000000, 0.875000000000000, 0.936460235000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 65 coordinates: [ 0.192599570000000, 0.125000000000000, 0.283368850000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.692599570000000, 0.125000000000000, 0.283368850000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.192599570000000, 0.625000000000000, 0.283368850000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.692599570000000, 0.625000000000000, 0.283368850000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.192599570000000, 0.125000000000000, 0.783368850000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 70 coordinates: [ 0.692599570000000, 0.125000000000000, 0.783368850000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 71 coordinates: [ 0.192599570000000, 0.625000000000000, 0.783368850000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 72 coordinates: [ 0.692599570000000, 0.625000000000000, 0.783368850000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 73 coordinates: [ 0.307400430000000, 0.375000000000000, 0.216631150000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.807400430000000, 0.375000000000000, 0.216631150000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.307400430000000, 0.875000000000000, 0.216631150000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.807400430000000, 0.875000000000000, 0.216631150000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.307400430000000, 0.375000000000000, 0.716631150000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.807400430000000, 0.375000000000000, 0.716631150000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.307400430000000, 0.875000000000000, 0.716631150000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.807400430000000, 0.875000000000000, 0.716631150000000 ] mass: 14.006700 reduced_to: 73 - symbol: Sr # 81 coordinates: [ 0.118669335000000, 0.375000000000000, 0.278393890000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.618669335000000, 0.375000000000000, 0.278393890000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.118669335000000, 0.875000000000000, 0.278393890000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.618669335000000, 0.875000000000000, 0.278393890000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.118669335000000, 0.375000000000000, 0.778393890000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 86 coordinates: [ 0.618669335000000, 0.375000000000000, 0.778393890000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 87 coordinates: [ 0.118669335000000, 0.875000000000000, 0.778393890000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 88 coordinates: [ 0.618669335000000, 0.875000000000000, 0.778393890000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 89 coordinates: [ 0.381330665000000, 0.125000000000000, 0.221606110000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.881330665000000, 0.125000000000000, 0.221606110000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.381330665000000, 0.625000000000000, 0.221606110000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.881330665000000, 0.625000000000000, 0.221606110000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.381330665000000, 0.125000000000000, 0.721606110000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 94 coordinates: [ 0.881330665000000, 0.125000000000000, 0.721606110000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 95 coordinates: [ 0.381330665000000, 0.625000000000000, 0.721606110000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 96 coordinates: [ 0.881330665000000, 0.625000000000000, 0.721606110000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 97 coordinates: [ 0.359702035000000, 0.125000000000000, 0.465771565000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.859702035000000, 0.125000000000000, 0.465771565000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.359702035000000, 0.625000000000000, 0.465771565000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.859702035000000, 0.625000000000000, 0.465771565000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.359702035000000, 0.125000000000000, 0.965771565000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.859702035000000, 0.125000000000000, 0.965771565000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.359702035000000, 0.625000000000000, 0.965771565000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.859702035000000, 0.625000000000000, 0.965771565000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.140297965000000, 0.375000000000000, 0.034228435000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.640297965000000, 0.375000000000000, 0.034228435000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.140297965000000, 0.875000000000000, 0.034228435000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.640297965000000, 0.875000000000000, 0.034228435000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.140297965000000, 0.375000000000000, 0.534228435000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 110 coordinates: [ 0.640297965000000, 0.375000000000000, 0.534228435000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 111 coordinates: [ 0.140297965000000, 0.875000000000000, 0.534228435000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 112 coordinates: [ 0.640297965000000, 0.875000000000000, 0.534228435000000 ] mass: 87.620000 reduced_to: 105 - symbol: Re # 113 coordinates: [ 0.390790250000000, 0.375000000000000, 0.350701340000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 114 coordinates: [ 0.890790250000000, 0.375000000000000, 0.350701340000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 115 coordinates: [ 0.390790250000000, 0.875000000000000, 0.350701340000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 116 coordinates: [ 0.890790250000000, 0.875000000000000, 0.350701340000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 117 coordinates: [ 0.390790250000000, 0.375000000000000, 0.850701340000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 118 coordinates: [ 0.890790250000000, 0.375000000000000, 0.850701340000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 119 coordinates: [ 0.390790250000000, 0.875000000000000, 0.850701340000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 120 coordinates: [ 0.890790250000000, 0.875000000000000, 0.850701340000000 ] mass: 186.207000 reduced_to: 113 - symbol: Re # 121 coordinates: [ 0.109209750000000, 0.125000000000000, 0.149298660000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 122 coordinates: [ 0.609209750000000, 0.125000000000000, 0.149298660000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 123 coordinates: [ 0.109209750000000, 0.625000000000000, 0.149298660000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 124 coordinates: [ 0.609209750000000, 0.625000000000000, 0.149298660000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 125 coordinates: [ 0.109209750000000, 0.125000000000000, 0.649298660000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 126 coordinates: [ 0.609209750000000, 0.125000000000000, 0.649298660000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 127 coordinates: [ 0.109209750000000, 0.625000000000000, 0.649298660000000 ] mass: 186.207000 reduced_to: 121 - symbol: Re # 128 coordinates: [ 0.609209750000000, 0.625000000000000, 0.649298660000000 ] mass: 186.207000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.131747120000000, 0.000000000000000, -0.061886860000000 ] - [ 0.000000000000000, 1.210168990000000, 0.000000000000000 ] - [ 0.026760330000000, 0.000000000000000, 1.182700500000000 ]- # 2 (Li) - [ 1.131747120000000, 0.000000000000000, -0.061886860000000 ] - [ 0.000000000000000, 1.210168990000000, 0.000000000000000 ] - [ 0.026760330000000, 0.000000000000000, 1.182700500000000 ]- # 3 (N) - 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