# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/148d731d-0025-4fe6-9b51-f57d614f9c38/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 Er2CdSe4 / P3m1 (156) / materials id 532294](https://mdr.nims.go.jp/datasets/3c12d7c5-d6e3-47bf-af0e-cfad7a1b0e8e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.181524550000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.090762270000000, 7.085408100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 39.893093489999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.957495140000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789411530000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.976225860000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624303400000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.809270310000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500469470000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458512450000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.667265610000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.167196770000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.291975410000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125762770000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334048680000000 ] mass: 112.411000 - symbol: Er # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.001239280000000 ] mass: 167.259000 - symbol: Er # 14 coordinates: [ 0.671734890000000, 0.835867440000000, 0.895764010000000 ] mass: 167.259000 - symbol: Er # 15 coordinates: [ 0.164132560000000, 0.328265110000000, 0.895764010000000 ] mass: 167.259000 - symbol: Er # 16 coordinates: [ 0.164132560000000, 0.835867440000000, 0.895764010000000 ] mass: 167.259000 - symbol: Er # 17 coordinates: [ 0.003471020000000, 0.501735510000000, 0.728970740000000 ] mass: 167.259000 - symbol: Er # 18 coordinates: [ 0.498264490000000, 0.996528980000000, 0.728970740000000 ] mass: 167.259000 - symbol: Er # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.834958130000000 ] mass: 167.259000 - symbol: Er # 20 coordinates: [ 0.333081580000000, 0.166540800000000, 0.562631680000000 ] mass: 167.259000 - symbol: Er # 21 coordinates: [ 0.498264490000000, 0.501735510000000, 0.728970740000000 ] mass: 167.259000 - symbol: Er # 22 coordinates: [ 0.833459200000000, 0.666918420000000, 0.562631680000000 ] mass: 167.259000 - symbol: Er # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.646027760000000 ] mass: 167.259000 - symbol: Er # 24 coordinates: [ 0.833459200000000, 0.166540800000000, 0.562631680000000 ] mass: 167.259000 - symbol: Er # 25 coordinates: [ 0.666642800000000, 0.833321410000000, 0.396140590000000 ] mass: 167.259000 - symbol: Er # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.479346920000000 ] mass: 167.259000 - symbol: Er # 27 coordinates: [ 0.166678590000000, 0.333357200000000, 0.396140590000000 ] mass: 167.259000 - symbol: Er # 28 coordinates: [ 0.166678590000000, 0.833321410000000, 0.396140590000000 ] mass: 167.259000 - symbol: Er # 29 coordinates: [ 0.999731770000000, 0.499865880000000, 0.229672860000000 ] mass: 167.259000 - symbol: Er # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.312864410000000 ] mass: 167.259000 - symbol: Er # 31 coordinates: [ 0.500134120000000, 0.000268230000000, 0.229672860000000 ] mass: 167.259000 - symbol: Er # 32 coordinates: [ 0.500134120000000, 0.499865880000000, 0.229672860000000 ] mass: 167.259000 - symbol: Er # 33 coordinates: [ 0.334454560000000, 0.167227280000000, 0.062992300000000 ] mass: 167.259000 - symbol: Er # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.146457870000000 ] mass: 167.259000 - symbol: Er # 35 coordinates: [ 0.832772720000000, 0.665545440000000, 0.062992300000000 ] mass: 167.259000 - symbol: Er # 36 coordinates: [ 0.832772720000000, 0.167227280000000, 0.062992300000000 ] mass: 167.259000 - symbol: Se # 37 coordinates: [ 0.841447510000000, 0.158552490000000, 0.935820360000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.841447510000000, 0.682895010000000, 0.935820360000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.856829140000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.317104990000000, 0.158552490000000, 0.935820360000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.025379730000000, 0.512689850000000, 0.855152880000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.175216420000000, 0.824783580000000, 0.768766820000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.487310150000000, 0.974620270000000, 0.855152880000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.934036670000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.175216420000000, 0.350432830000000, 0.768766820000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.690422600000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.487310150000000, 0.512689850000000, 0.855152880000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.649567170000000, 0.824783580000000, 0.768766820000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.509441160000000, 0.490558840000000, 0.602808540000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.352966350000000, 0.176483170000000, 0.688517370000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.823516830000000, 0.647033650000000, 0.688517370000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.767479870000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.509441160000000, 0.018882320000000, 0.602808540000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.524453650000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.823516830000000, 0.176483170000000, 0.688517370000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.981117680000000, 0.490558840000000, 0.602808540000000 ] mass: 78.960000 - symbol: Se # 57 coordinates: [ 0.685684450000000, 0.842842220000000, 0.521949490000000 ] mass: 78.960000 - symbol: Se # 58 coordinates: [ 0.842568270000000, 0.157431730000000, 0.436357560000000 ] mass: 78.960000 - symbol: Se # 59 coordinates: [ 0.157157780000000, 0.314315550000000, 0.521949490000000 ] mass: 78.960000 - symbol: Se # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600786750000000 ] mass: 78.960000 - symbol: Se # 61 coordinates: [ 0.842568270000000, 0.685136540000000, 0.436357560000000 ] mass: 78.960000 - symbol: Se # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357933570000000 ] mass: 78.960000 - symbol: Se # 63 coordinates: [ 0.157157780000000, 0.842842220000000, 0.521949490000000 ] mass: 78.960000 - symbol: Se # 64 coordinates: [ 0.314863460000000, 0.157431730000000, 0.436357560000000 ] mass: 78.960000 - symbol: Se # 65 coordinates: [ 0.019043430000000, 0.509521710000000, 0.355479500000000 ] mass: 78.960000 - symbol: Se # 66 coordinates: [ 0.175920170000000, 0.824079830000000, 0.269870700000000 ] mass: 78.960000 - symbol: Se # 67 coordinates: [ 0.333333330000000, 0.666666670000000, 0.434155180000000 ] mass: 78.960000 - symbol: Se # 68 coordinates: [ 0.175920170000000, 0.351840370000000, 0.269870700000000 ] mass: 78.960000 - symbol: Se # 69 coordinates: [ 0.490478290000000, 0.980956570000000, 0.355479500000000 ] mass: 78.960000 - symbol: Se # 70 coordinates: [ 0.333333330000000, 0.666666670000000, 0.191565050000000 ] mass: 78.960000 - symbol: Se # 71 coordinates: [ 0.490478290000000, 0.509521710000000, 0.355479500000000 ] mass: 78.960000 - symbol: Se # 72 coordinates: [ 0.648159630000000, 0.824079830000000, 0.269870700000000 ] mass: 78.960000 - symbol: Se # 73 coordinates: [ 0.352181850000000, 0.176090920000000, 0.188985430000000 ] mass: 78.960000 - symbol: Se # 74 coordinates: [ 0.509107100000000, 0.490892900000000, 0.103404390000000 ] mass: 78.960000 - symbol: Se # 75 coordinates: [ 0.666666670000000, 0.333333330000000, 0.267715990000000 ] mass: 78.960000 - symbol: Se # 76 coordinates: [ 0.823909080000000, 0.647818150000000, 0.188985430000000 ] mass: 78.960000 - symbol: Se # 77 coordinates: [ 0.509107100000000, 0.018214190000000, 0.103404390000000 ] mass: 78.960000 - symbol: Se # 78 coordinates: [ 0.666666670000000, 0.333333330000000, 0.024508710000000 ] mass: 78.960000 - symbol: Se # 79 coordinates: [ 0.823909080000000, 0.176090920000000, 0.188985430000000 ] mass: 78.960000 - symbol: Se # 80 coordinates: [ 0.981785810000000, 0.490892900000000, 0.103404390000000 ] mass: 78.960000 - symbol: Se # 81 coordinates: [ 0.690708190000000, 0.845354100000000, 0.022136460000000 ] mass: 78.960000 - symbol: Se # 82 coordinates: [ 0.154645900000000, 0.309291810000000, 0.022136460000000 ] mass: 78.960000 - symbol: Se # 83 coordinates: [ 0.000000000000000, 0.000000000000000, 0.101016090000000 ] mass: 78.960000 - symbol: Se # 84 coordinates: [ 0.154645900000000, 0.845354100000000, 0.022136460000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.122226608731499, 0.070567565386794, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.141135130946092, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.025066995625463 ] # c*unit_cell: lattice: - [ 8.181524550000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.090762270000000, 7.085408100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 39.893093489999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.957495140000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789411530000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.976225860000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624303400000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.809270310000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500469470000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458512450000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.667265610000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.167196770000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.291975410000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125762770000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334048680000000 ] mass: 112.411000 reduced_to: 12 - symbol: Er # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.001239280000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 14 coordinates: [ 0.671734890000000, 0.835867440000000, 0.895764010000000 ] mass: 167.259000 reduced_to: 14 - symbol: Er # 15 coordinates: [ 0.164132560000000, 0.328265110000000, 0.895764010000000 ] mass: 167.259000 reduced_to: 15 - symbol: Er # 16 coordinates: [ 0.164132560000000, 0.835867440000000, 0.895764010000000 ] mass: 167.259000 reduced_to: 16 - symbol: Er # 17 coordinates: [ 0.003471020000000, 0.501735510000000, 0.728970740000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 18 coordinates: [ 0.498264490000000, 0.996528980000000, 0.728970740000000 ] mass: 167.259000 reduced_to: 18 - symbol: Er # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.834958130000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 20 coordinates: [ 0.333081580000000, 0.166540800000000, 0.562631680000000 ] mass: 167.259000 reduced_to: 20 - symbol: Er # 21 coordinates: [ 0.498264490000000, 0.501735510000000, 0.728970740000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 22 coordinates: [ 0.833459200000000, 0.666918420000000, 0.562631680000000 ] mass: 167.259000 reduced_to: 22 - symbol: Er # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.646027760000000 ] mass: 167.259000 reduced_to: 23 - symbol: Er # 24 coordinates: [ 0.833459200000000, 0.166540800000000, 0.562631680000000 ] mass: 167.259000 reduced_to: 24 - symbol: Er # 25 coordinates: [ 0.666642800000000, 0.833321410000000, 0.396140590000000 ] mass: 167.259000 reduced_to: 25 - symbol: Er # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.479346920000000 ] mass: 167.259000 reduced_to: 26 - symbol: Er # 27 coordinates: [ 0.166678590000000, 0.333357200000000, 0.396140590000000 ] mass: 167.259000 reduced_to: 27 - symbol: Er # 28 coordinates: [ 0.166678590000000, 0.833321410000000, 0.396140590000000 ] mass: 167.259000 reduced_to: 28 - symbol: Er # 29 coordinates: [ 0.999731770000000, 0.499865880000000, 0.229672860000000 ] mass: 167.259000 reduced_to: 29 - symbol: Er # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.312864410000000 ] mass: 167.259000 reduced_to: 30 - symbol: Er # 31 coordinates: [ 0.500134120000000, 0.000268230000000, 0.229672860000000 ] mass: 167.259000 reduced_to: 31 - symbol: Er # 32 coordinates: [ 0.500134120000000, 0.499865880000000, 0.229672860000000 ] mass: 167.259000 reduced_to: 32 - symbol: Er # 33 coordinates: [ 0.334454560000000, 0.167227280000000, 0.062992300000000 ] mass: 167.259000 reduced_to: 33 - symbol: Er # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.146457870000000 ] mass: 167.259000 reduced_to: 34 - symbol: Er # 35 coordinates: [ 0.832772720000000, 0.665545440000000, 0.062992300000000 ] mass: 167.259000 reduced_to: 35 - symbol: Er # 36 coordinates: [ 0.832772720000000, 0.167227280000000, 0.062992300000000 ] mass: 167.259000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.841447510000000, 0.158552490000000, 0.935820360000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.841447510000000, 0.682895010000000, 0.935820360000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.856829140000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.317104990000000, 0.158552490000000, 0.935820360000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.025379730000000, 0.512689850000000, 0.855152880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.175216420000000, 0.824783580000000, 0.768766820000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.487310150000000, 0.974620270000000, 0.855152880000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.934036670000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.175216420000000, 0.350432830000000, 0.768766820000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.690422600000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.487310150000000, 0.512689850000000, 0.855152880000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.649567170000000, 0.824783580000000, 0.768766820000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.509441160000000, 0.490558840000000, 0.602808540000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.352966350000000, 0.176483170000000, 0.688517370000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.823516830000000, 0.647033650000000, 0.688517370000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.767479870000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.509441160000000, 0.018882320000000, 0.602808540000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.524453650000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.823516830000000, 0.176483170000000, 0.688517370000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.981117680000000, 0.490558840000000, 0.602808540000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.685684450000000, 0.842842220000000, 0.521949490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.842568270000000, 0.157431730000000, 0.436357560000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.157157780000000, 0.314315550000000, 0.521949490000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600786750000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.842568270000000, 0.685136540000000, 0.436357560000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357933570000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.157157780000000, 0.842842220000000, 0.521949490000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.314863460000000, 0.157431730000000, 0.436357560000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.019043430000000, 0.509521710000000, 0.355479500000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.175920170000000, 0.824079830000000, 0.269870700000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.333333330000000, 0.666666670000000, 0.434155180000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.175920170000000, 0.351840370000000, 0.269870700000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 69 coordinates: [ 0.490478290000000, 0.980956570000000, 0.355479500000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.333333330000000, 0.666666670000000, 0.191565050000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.490478290000000, 0.509521710000000, 0.355479500000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.648159630000000, 0.824079830000000, 0.269870700000000 ] mass: 78.960000 reduced_to: 72 - symbol: Se # 73 coordinates: [ 0.352181850000000, 0.176090920000000, 0.188985430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.509107100000000, 0.490892900000000, 0.103404390000000 ] mass: 78.960000 reduced_to: 74 - symbol: Se # 75 coordinates: [ 0.666666670000000, 0.333333330000000, 0.267715990000000 ] mass: 78.960000 reduced_to: 75 - symbol: Se # 76 coordinates: [ 0.823909080000000, 0.647818150000000, 0.188985430000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.509107100000000, 0.018214190000000, 0.103404390000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.666666670000000, 0.333333330000000, 0.024508710000000 ] mass: 78.960000 reduced_to: 78 - symbol: Se # 79 coordinates: [ 0.823909080000000, 0.176090920000000, 0.188985430000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.981785810000000, 0.490892900000000, 0.103404390000000 ] mass: 78.960000 reduced_to: 80 - symbol: Se # 81 coordinates: [ 0.690708190000000, 0.845354100000000, 0.022136460000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.154645900000000, 0.309291810000000, 0.022136460000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 83 coordinates: [ 0.000000000000000, 0.000000000000000, 0.101016090000000 ] mass: 78.960000 reduced_to: 83 - symbol: Se # 84 coordinates: [ 0.154645900000000, 0.845354100000000, 0.022136460000000 ] mass: 78.960000 reduced_to: 84supercell: lattice: - [ 8.181524550000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.090762270000000, 7.085408100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 39.893093489999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.957495140000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789411530000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.976225860000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624303400000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.809270310000000 ] mass: 112.411000 reduced_to: 5 - 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