# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3aeecae-4247-4aa5-98d8-9455cd25a361/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 Pr5AgSe8 / I-4 (82) / materials id 35264](https://mdr.nims.go.jp/datasets/18560b08-2197-4ba9-98b1-d97dbb5b87c2) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.392680980000000, 4.392680980000000, 4.467345120000000 ] # a - [ 4.392680980000000, -4.392680980000000, 4.467345120000000 ] # b - [ 4.392680980000000, 4.392680980000000, -4.467345120000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Pr # 2 coordinates: [ 0.379831660000000, 0.759331350000000, 0.876717010000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.496885350000000, 0.620168340000000, 0.379499690000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.882614340000000, 0.503114650000000, 0.123282990000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.240668650000000, 0.117385660000000, 0.620500310000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 140.907650 - symbol: Se # 7 coordinates: [ 0.276182680000000, 0.886699870000000, 0.247669790000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.971487110000000, 0.723817320000000, 0.610517190000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.610012190000000, 0.510520030000000, 0.742720240000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.489479970000000, 0.232200210000000, 0.099492160000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.132708050000000, 0.389987810000000, 0.900507840000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.113300130000000, 0.360969920000000, 0.389482810000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.639030080000000, 0.028512890000000, 0.752330210000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.767799790000000, 0.867291950000000, 0.257279760000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.113825702862674, 0.111923298193716 ] # a* - [ 0.113825702862674, 0.000000000000000, 0.111923298193716 ] # b* - [ 0.113825702862674, 0.113825702862674, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.785361959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.785361959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.934690240000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.628108350000000, 0.248608660000000, 0.131223000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.251391340000000, 0.128108350000000, 0.368777000000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.871891650000000, 0.251391340000000, 0.631223000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.248608660000000, 0.371891650000000, 0.868777000000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.128108350000000, 0.748608660000000, 0.631223000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 9 coordinates: [ 0.751391340000000, 0.628108350000000, 0.868777000000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 10 coordinates: [ 0.371891650000000, 0.751391340000000, 0.131223000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 11 coordinates: [ 0.748608660000000, 0.871891650000000, 0.368777000000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Se # 13 coordinates: [ 0.429093490000000, 0.818576300000000, 0.457606380000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.181423700000000, 0.429093490000000, 0.542393620000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.321614040000000, 0.421106200000000, 0.188905990000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.921106200000000, 0.178385960000000, 0.311094010000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.078893800000000, 0.821614040000000, 0.311094010000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.818576300000000, 0.570906510000000, 0.542393620000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.570906510000000, 0.181423700000000, 0.457606380000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.678385960000000, 0.578893800000000, 0.188905990000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.929093490000000, 0.318576300000000, 0.957606380000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.681423700000000, 0.929093490000000, 0.042393620000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.821614040000000, 0.921106200000000, 0.688905990000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.421106200000000, 0.678385960000000, 0.811094010000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 25 coordinates: [ 0.578893800000000, 0.321614040000000, 0.811094010000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.318576300000000, 0.070906510000000, 0.042393620000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 27 coordinates: [ 0.070906510000000, 0.681423700000000, 0.957606380000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.178385960000000, 0.078893800000000, 0.688905990000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 17.570723919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.570723919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.934690240000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Pr # 9 coordinates: [ 0.314054175000000, 0.124304330000000, 0.131223000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.814054175000000, 0.124304330000000, 0.131223000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.314054175000000, 0.624304330000000, 0.131223000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 12 coordinates: [ 0.814054175000000, 0.624304330000000, 0.131223000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 13 coordinates: [ 0.125695670000000, 0.064054175000000, 0.368777000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.625695670000000, 0.064054175000000, 0.368777000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 15 coordinates: [ 0.125695670000000, 0.564054175000000, 0.368777000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 16 coordinates: [ 0.625695670000000, 0.564054175000000, 0.368777000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 17 coordinates: [ 0.435945825000000, 0.125695670000000, 0.631223000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 18 coordinates: [ 0.935945825000000, 0.125695670000000, 0.631223000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 19 coordinates: [ 0.435945825000000, 0.625695670000000, 0.631223000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 20 coordinates: [ 0.935945825000000, 0.625695670000000, 0.631223000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 21 coordinates: [ 0.124304330000000, 0.185945825000000, 0.868777000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 22 coordinates: [ 0.624304330000000, 0.185945825000000, 0.868777000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 23 coordinates: [ 0.124304330000000, 0.685945825000000, 0.868777000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 24 coordinates: [ 0.624304330000000, 0.685945825000000, 0.868777000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 29 coordinates: [ 0.064054175000000, 0.374304330000000, 0.631223000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 30 coordinates: [ 0.564054175000000, 0.374304330000000, 0.631223000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 31 coordinates: [ 0.064054175000000, 0.874304330000000, 0.631223000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 32 coordinates: [ 0.564054175000000, 0.874304330000000, 0.631223000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 33 coordinates: [ 0.375695670000000, 0.314054175000000, 0.868777000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 34 coordinates: [ 0.875695670000000, 0.314054175000000, 0.868777000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 35 coordinates: [ 0.375695670000000, 0.814054175000000, 0.868777000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 36 coordinates: [ 0.875695670000000, 0.814054175000000, 0.868777000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 37 coordinates: [ 0.185945825000000, 0.375695670000000, 0.131223000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 38 coordinates: [ 0.685945825000000, 0.375695670000000, 0.131223000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 39 coordinates: [ 0.185945825000000, 0.875695670000000, 0.131223000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 40 coordinates: [ 0.685945825000000, 0.875695670000000, 0.131223000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 41 coordinates: [ 0.374304330000000, 0.435945825000000, 0.368777000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 42 coordinates: [ 0.874304330000000, 0.435945825000000, 0.368777000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 43 coordinates: [ 0.374304330000000, 0.935945825000000, 0.368777000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 44 coordinates: [ 0.874304330000000, 0.935945825000000, 0.368777000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Se # 49 coordinates: [ 0.214546745000000, 0.409288150000000, 0.457606380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.714546745000000, 0.409288150000000, 0.457606380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.214546745000000, 0.909288150000000, 0.457606380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.714546745000000, 0.909288150000000, 0.457606380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.090711850000000, 0.214546745000000, 0.542393620000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.590711850000000, 0.214546745000000, 0.542393620000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.090711850000000, 0.714546745000000, 0.542393620000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.590711850000000, 0.714546745000000, 0.542393620000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.160807020000000, 0.210553100000000, 0.188905990000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.660807020000000, 0.210553100000000, 0.188905990000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.160807020000000, 0.710553100000000, 0.188905990000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.660807020000000, 0.710553100000000, 0.188905990000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.460553100000000, 0.089192980000000, 0.311094010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.960553100000000, 0.089192980000000, 0.311094010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.460553100000000, 0.589192980000000, 0.311094010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.960553100000000, 0.589192980000000, 0.311094010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.039446900000000, 0.410807020000000, 0.311094010000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.539446900000000, 0.410807020000000, 0.311094010000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.039446900000000, 0.910807020000000, 0.311094010000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.539446900000000, 0.910807020000000, 0.311094010000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.409288150000000, 0.285453255000000, 0.542393620000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.909288150000000, 0.285453255000000, 0.542393620000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.409288150000000, 0.785453255000000, 0.542393620000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.909288150000000, 0.785453255000000, 0.542393620000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.285453255000000, 0.090711850000000, 0.457606380000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.785453255000000, 0.090711850000000, 0.457606380000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.285453255000000, 0.590711850000000, 0.457606380000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.785453255000000, 0.590711850000000, 0.457606380000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.339192980000000, 0.289446900000000, 0.188905990000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.839192980000000, 0.289446900000000, 0.188905990000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.339192980000000, 0.789446900000000, 0.188905990000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.839192980000000, 0.789446900000000, 0.188905990000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.464546745000000, 0.159288150000000, 0.957606380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.964546745000000, 0.159288150000000, 0.957606380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.464546745000000, 0.659288150000000, 0.957606380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.964546745000000, 0.659288150000000, 0.957606380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.340711850000000, 0.464546745000000, 0.042393620000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 86 coordinates: [ 0.840711850000000, 0.464546745000000, 0.042393620000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 87 coordinates: [ 0.340711850000000, 0.964546745000000, 0.042393620000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 88 coordinates: [ 0.840711850000000, 0.964546745000000, 0.042393620000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 89 coordinates: [ 0.410807020000000, 0.460553100000000, 0.688905990000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.910807020000000, 0.460553100000000, 0.688905990000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.410807020000000, 0.960553100000000, 0.688905990000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.910807020000000, 0.960553100000000, 0.688905990000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.210553100000000, 0.339192980000000, 0.811094010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.710553100000000, 0.339192980000000, 0.811094010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 95 coordinates: [ 0.210553100000000, 0.839192980000000, 0.811094010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 96 coordinates: [ 0.710553100000000, 0.839192980000000, 0.811094010000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 97 coordinates: [ 0.289446900000000, 0.160807020000000, 0.811094010000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 98 coordinates: [ 0.789446900000000, 0.160807020000000, 0.811094010000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 99 coordinates: [ 0.289446900000000, 0.660807020000000, 0.811094010000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 100 coordinates: [ 0.789446900000000, 0.660807020000000, 0.811094010000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 101 coordinates: [ 0.159288150000000, 0.035453255000000, 0.042393620000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 102 coordinates: [ 0.659288150000000, 0.035453255000000, 0.042393620000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 103 coordinates: [ 0.159288150000000, 0.535453255000000, 0.042393620000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 104 coordinates: [ 0.659288150000000, 0.535453255000000, 0.042393620000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 105 coordinates: [ 0.035453255000000, 0.340711850000000, 0.957606380000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.535453255000000, 0.340711850000000, 0.957606380000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.035453255000000, 0.840711850000000, 0.957606380000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.535453255000000, 0.840711850000000, 0.957606380000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.089192980000000, 0.039446900000000, 0.688905990000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 110 coordinates: [ 0.589192980000000, 0.039446900000000, 0.688905990000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 111 coordinates: [ 0.089192980000000, 0.539446900000000, 0.688905990000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 112 coordinates: [ 0.589192980000000, 0.539446900000000, 0.688905990000000 ] mass: 78.960000 reduced_to: 77born_effective_charge:- # 1 (Ag) - [ 1.804172240000000, 0.149060240000000, 0.000000000000000 ] - [ -0.149060240000000, 1.804172230000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.473019320000000 ]- # 2 (Pr) - [ 4.249225300000000, 0.095298680000000, 0.056607430000000 ] - [ -0.003293440000000, 4.247139790000000, -0.080904120000000 ] - [ 0.007339380000000, 0.087734120000000, 4.028523610000000 ]- # 3 (Pr) - [ 4.247139790000000, 0.003293440000000, -0.080904120000000 ] - [ -0.095298680000000, 4.249225300000000, -0.056607430000000 ] - [ 0.087734120000000, -0.007339380000000, 4.028523610000000 ]- # 4 (Pr) - [ 4.249225300000000, 0.095298680000000, -0.056607430000000 ] - [ -0.003293440000000, 4.247139790000000, 0.080904120000000 ] - [ -0.007339380000000, -0.087734120000000, 4.028523610000000 ]- # 5 (Pr) - [ 4.247139790000000, 0.003293440000000, 0.080904120000000 ] - [ -0.095298680000000, 4.249225300000000, 0.056607430000000 ] - [ -0.087734120000000, 0.007339380000000, 4.028523610000000 ]- # 6 (Pr) - [ 4.030232790000000, 0.140973130000000, -0.000000000000000 ] - [ -0.140973130000000, 4.030232790000001, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.303414470000000 ]- # 7 (Se) - [ -3.182529960000000, -0.072098360000000, 0.211553810000000 ] - [ 0.141556700000000, -2.133242220000000, -0.312743440000000 ] - [ 0.237105700000000, -0.206235140000000, -2.988940370000000 ]- # 8 (Se) - [ -2.133242220000000, -0.141556700000000, -0.312743440000000 ] - [ 0.072098360000000, -3.182529960000001, -0.211553810000000 ] - [ -0.206235140000000, -0.237105700000000, -2.988940370000000 ]- # 9 (Se) - [ -2.978969350000000, 0.268896130000000, 0.187284210000000 ] - [ 0.298849860000000, -3.118826060000000, 0.184220190000000 ] - [ 0.133217740000000, 0.467726720000000, -2.483691690000000 ]- # 10 (Se) - [ -3.118826060000000, -0.298849860000000, -0.184220190000000 ] - [ -0.268896130000000, -2.978969350000000, 0.187284210000000 ] - [ -0.467726720000000, 0.133217740000000, -2.483691690000000 ]- # 11 (Se) - [ -3.118826060000000, -0.298849860000000, 0.184220190000000 ] - 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