# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bcef443b-17e2-4717-890f-7c40fc37be3f/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 AlAgSe2 / I-42d (122) / materials id 14091](https://mdr.nims.go.jp/datasets/9c33ebb2-f8e1-4c39-ad83-69f7ab53c1db) ## 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-42d" number: 122 Hall_symbol: "I -4 2bw"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, 2 ]primitive_cell: lattice: - [ -2.953824055000000, 2.953824055000000, 5.501180135000000 ] # a - [ 2.953824055000000, -2.953824055000000, 5.501180135000000 ] # b - [ 2.953824055000000, 2.953824055000000, -5.501180135000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Se # 3 coordinates: [ 0.155184440000000, 0.125000000000000, 0.530184440000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.875000000000000, 0.405184440000000, 0.030184440000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.594815560000000, 0.625000000000000, 0.469815560000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.375000000000000, 0.844815560000000, 0.969815560000000 ] mass: 78.960000 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.169272099722270, 0.090889588730037 ] # a* - [ 0.169272099722270, 0.000000000000000, 0.090889588730037 ] # b* - [ 0.169272099722270, 0.169272099722270, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.907648110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.907648110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.002360270000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.750000000000000, 0.780184440000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.780184440000000, 0.250000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.250000000000000, 0.219815560000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.219815560000000, 0.750000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.250000000000000, 0.280184440000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.280184440000000, 0.750000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 11 coordinates: [ 0.750000000000000, 0.719815560000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.719815560000000, 0.250000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Ag # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 14supercell: lattice: - [ 11.815296220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.815296220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.004720540000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Se # 33 coordinates: [ 0.375000000000000, 0.390092220000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.875000000000000, 0.390092220000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.375000000000000, 0.890092220000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.875000000000000, 0.890092220000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.375000000000000, 0.390092220000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.875000000000000, 0.390092220000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.375000000000000, 0.890092220000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.875000000000000, 0.890092220000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.390092220000000, 0.125000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.890092220000000, 0.125000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.390092220000000, 0.625000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.890092220000000, 0.625000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.390092220000000, 0.125000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.890092220000000, 0.125000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.390092220000000, 0.625000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.890092220000000, 0.625000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.125000000000000, 0.109907780000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.625000000000000, 0.109907780000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.125000000000000, 0.609907780000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.625000000000000, 0.609907780000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.125000000000000, 0.109907780000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.625000000000000, 0.109907780000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.125000000000000, 0.609907780000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.625000000000000, 0.609907780000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.109907780000000, 0.375000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.609907780000000, 0.375000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.109907780000000, 0.875000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.609907780000000, 0.875000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.109907780000000, 0.375000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.609907780000000, 0.375000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.109907780000000, 0.875000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.609907780000000, 0.875000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.125000000000000, 0.140092220000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.625000000000000, 0.140092220000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.125000000000000, 0.640092220000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.625000000000000, 0.640092220000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.125000000000000, 0.140092220000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 70 coordinates: [ 0.625000000000000, 0.140092220000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 71 coordinates: [ 0.125000000000000, 0.640092220000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 72 coordinates: [ 0.625000000000000, 0.640092220000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 73 coordinates: [ 0.140092220000000, 0.375000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.640092220000000, 0.375000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.140092220000000, 0.875000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.640092220000000, 0.875000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.140092220000000, 0.375000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 78 coordinates: [ 0.640092220000000, 0.375000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 79 coordinates: [ 0.140092220000000, 0.875000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 80 coordinates: [ 0.640092220000000, 0.875000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 81 coordinates: [ 0.375000000000000, 0.359907780000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.875000000000000, 0.359907780000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.375000000000000, 0.859907780000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.875000000000000, 0.859907780000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.375000000000000, 0.359907780000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.875000000000000, 0.359907780000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.375000000000000, 0.859907780000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.875000000000000, 0.859907780000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.359907780000000, 0.125000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.859907780000000, 0.125000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.359907780000000, 0.625000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.859907780000000, 0.625000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.359907780000000, 0.125000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 94 coordinates: [ 0.859907780000000, 0.125000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 95 coordinates: [ 0.359907780000000, 0.625000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 96 coordinates: [ 0.859907780000000, 0.625000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Ag # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 97 - symbol: Ag # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 105 - symbol: Ag # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 105born_effective_charge:- # 1 (Al) - [ 2.460774720000000, -0.109755270000000, -0.000000000000000 ] - [ 0.109755270000000, 2.460774720000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.565245580000000 ]- # 2 (Al) - [ 2.460774720000000, 0.109755270000000, 0.000000000000000 ] - [ -0.109755270000000, 2.460774720000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.565245580000000 ]- # 3 (Se) - [ -2.040569280000000, 0.000000000000000, -0.760811230000000 ] - [ 0.000000000000000, -1.691573480000000, -0.000000000000000 ] - [ -0.660633450000000, 0.000000000000000, -1.834652180000000 ]- # 4 (Se) - [ -1.691573480000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.040569280000000, -0.760811230000000 ] - [ 0.000000000000000, -0.660633450000000, -1.834652180000000 ]- # 5 (Se) - [ -2.040569280000000, 0.000000000000000, 0.760811230000000 ] - [ 0.000000000000000, -1.691573480000000, 0.000000000000000 ] - [ 0.660633450000000, -0.000000000000000, -1.834652180000000 ]- # 6 (Se) - [ -1.691573480000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.040569280000000, 0.760811230000000 ] - 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