# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c1e3e57-554e-48c5-9c9e-f2c56ef87b20/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 Ta2Pt3Se8 / Pbam (55) / materials id 4425](https://mdr.nims.go.jp/datasets/2d6c837f-2883-48bf-91ec-03c9b47df3fc) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 10.848831360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.027047720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.554337870000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.939309090000000, 0.377149830000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.060690910000000, 0.622850170000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.439309090000000, 0.122850170000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.560690910000000, 0.877149830000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.735704680000000, 0.207691530000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.264295320000000, 0.792308470000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.235704680000000, 0.292308470000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.764295320000000, 0.707691530000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.532244460000000, 0.340033180000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.467755540000000, 0.659966820000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.774607980000000, 0.003571020000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.225392020000000, 0.996428980000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.274607980000000, 0.496428980000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.725392020000000, 0.503571020000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.967755540000000, 0.840033180000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.032244460000000, 0.159966820000000, 0.000000000000000 ] mass: 78.960000 - symbol: Ta # 17 coordinates: [ 0.702014600000000, 0.377272910000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 18 coordinates: [ 0.297985400000000, 0.622727090000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 19 coordinates: [ 0.202014600000000, 0.122727090000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 20 coordinates: [ 0.797985400000000, 0.877272910000000, 0.500000000000000 ] mass: 180.947880 - symbol: Pt # 21 coordinates: [ 0.860147380000000, 0.278278500000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 22 coordinates: [ 0.139852620000000, 0.721721500000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 23 coordinates: [ 0.360147380000000, 0.221721500000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 24 coordinates: [ 0.639852620000000, 0.778278500000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.092175826761123, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.066546670951811, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.281346353828765 ] # c*unit_cell: lattice: - [ 10.848831360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.027047720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.554337870000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.939309090000000, 0.377149830000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.060690910000000, 0.622850170000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.439309090000000, 0.122850170000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.560690910000000, 0.877149830000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.735704680000000, 0.207691530000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.264295320000000, 0.792308470000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.235704680000000, 0.292308470000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.764295320000000, 0.707691530000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.532244460000000, 0.340033180000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.467755540000000, 0.659966820000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.774607980000000, 0.003571020000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.225392020000000, 0.996428980000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.274607980000000, 0.496428980000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.725392020000000, 0.503571020000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.967755540000000, 0.840033180000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.032244460000000, 0.159966820000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 16 - symbol: Ta # 17 coordinates: [ 0.702014600000000, 0.377272910000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.297985400000000, 0.622727090000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 18 - symbol: Ta # 19 coordinates: [ 0.202014600000000, 0.122727090000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 19 - symbol: Ta # 20 coordinates: [ 0.797985400000000, 0.877272910000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 20 - symbol: Pt # 21 coordinates: [ 0.860147380000000, 0.278278500000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 21 - symbol: Pt # 22 coordinates: [ 0.139852620000000, 0.721721500000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 22 - symbol: Pt # 23 coordinates: [ 0.360147380000000, 0.221721500000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 23 - symbol: Pt # 24 coordinates: [ 0.639852620000000, 0.778278500000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 24 - symbol: Pt # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 26supercell: lattice: - [ 10.848831360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.027047720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.217351480000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.939309090000000, 0.377149830000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.939309090000000, 0.377149830000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.939309090000000, 0.377149830000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.939309090000000, 0.377149830000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.060690910000000, 0.622850170000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.060690910000000, 0.622850170000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.060690910000000, 0.622850170000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.060690910000000, 0.622850170000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 9 coordinates: [ 0.439309090000000, 0.122850170000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.439309090000000, 0.122850170000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.439309090000000, 0.122850170000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.439309090000000, 0.122850170000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.560690910000000, 0.877149830000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.560690910000000, 0.877149830000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.560690910000000, 0.877149830000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.560690910000000, 0.877149830000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.735704680000000, 0.207691530000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.735704680000000, 0.207691530000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.735704680000000, 0.207691530000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.735704680000000, 0.207691530000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.264295320000000, 0.792308470000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.264295320000000, 0.792308470000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.264295320000000, 0.792308470000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.264295320000000, 0.792308470000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.235704680000000, 0.292308470000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.235704680000000, 0.292308470000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.235704680000000, 0.292308470000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.235704680000000, 0.292308470000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.764295320000000, 0.707691530000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.764295320000000, 0.707691530000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.764295320000000, 0.707691530000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.764295320000000, 0.707691530000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.532244460000000, 0.340033180000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.532244460000000, 0.340033180000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.532244460000000, 0.340033180000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.532244460000000, 0.340033180000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.467755540000000, 0.659966820000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.467755540000000, 0.659966820000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.467755540000000, 0.659966820000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.467755540000000, 0.659966820000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.774607980000000, 0.003571020000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.774607980000000, 0.003571020000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.774607980000000, 0.003571020000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.774607980000000, 0.003571020000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.225392020000000, 0.996428980000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.225392020000000, 0.996428980000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.225392020000000, 0.996428980000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.225392020000000, 0.996428980000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.274607980000000, 0.496428980000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.274607980000000, 0.496428980000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.274607980000000, 0.496428980000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.274607980000000, 0.496428980000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.725392020000000, 0.503571020000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.725392020000000, 0.503571020000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.725392020000000, 0.503571020000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.725392020000000, 0.503571020000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.967755540000000, 0.840033180000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.967755540000000, 0.840033180000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.967755540000000, 0.840033180000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.967755540000000, 0.840033180000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.032244460000000, 0.159966820000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.032244460000000, 0.159966820000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.032244460000000, 0.159966820000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.032244460000000, 0.159966820000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 61 - symbol: Ta # 65 coordinates: [ 0.702014600000000, 0.377272910000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 66 coordinates: [ 0.702014600000000, 0.377272910000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 67 coordinates: [ 0.702014600000000, 0.377272910000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 68 coordinates: [ 0.702014600000000, 0.377272910000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 69 coordinates: [ 0.297985400000000, 0.622727090000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 69 - symbol: Ta # 70 coordinates: [ 0.297985400000000, 0.622727090000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 69 - symbol: Ta # 71 coordinates: [ 0.297985400000000, 0.622727090000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 69 - symbol: Ta # 72 coordinates: [ 0.297985400000000, 0.622727090000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 69 - symbol: Ta # 73 coordinates: [ 0.202014600000000, 0.122727090000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 74 coordinates: [ 0.202014600000000, 0.122727090000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 75 coordinates: [ 0.202014600000000, 0.122727090000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 76 coordinates: [ 0.202014600000000, 0.122727090000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 77 coordinates: [ 0.797985400000000, 0.877272910000000, 0.125000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 78 coordinates: [ 0.797985400000000, 0.877272910000000, 0.375000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 79 coordinates: [ 0.797985400000000, 0.877272910000000, 0.625000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 80 coordinates: [ 0.797985400000000, 0.877272910000000, 0.875000000000000 ] mass: 180.947880 reduced_to: 77 - symbol: Pt # 81 coordinates: [ 0.860147380000000, 0.278278500000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 82 coordinates: [ 0.860147380000000, 0.278278500000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 83 coordinates: [ 0.860147380000000, 0.278278500000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 84 coordinates: [ 0.860147380000000, 0.278278500000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 81 - symbol: Pt # 85 coordinates: [ 0.139852620000000, 0.721721500000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 86 coordinates: [ 0.139852620000000, 0.721721500000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 87 coordinates: [ 0.139852620000000, 0.721721500000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 88 coordinates: [ 0.139852620000000, 0.721721500000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 89 coordinates: [ 0.360147380000000, 0.221721500000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 90 coordinates: [ 0.360147380000000, 0.221721500000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 91 coordinates: [ 0.360147380000000, 0.221721500000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 92 coordinates: [ 0.360147380000000, 0.221721500000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 89 - symbol: Pt # 93 coordinates: [ 0.639852620000000, 0.778278500000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 93 - symbol: Pt # 94 coordinates: [ 0.639852620000000, 0.778278500000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 93 - symbol: Pt # 95 coordinates: [ 0.639852620000000, 0.778278500000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 93 - symbol: Pt # 96 coordinates: [ 0.639852620000000, 0.778278500000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 93 - symbol: Pt # 97 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 102 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 104 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 101born_effective_charge:- # 1 (Se) - [ -0.732338500000000, -0.217593040000000, 0.000000000000000 ] - [ 0.215501430000000, -0.099777680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.931516560000000 ]- # 2 (Se) - [ -0.732338500000000, -0.217593040000000, 0.000000000000000 ] - [ 0.215501430000000, -0.099777680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.931516560000000 ]- # 3 (Se) - [ -0.732338500000000, 0.217593040000000, 0.000000000000000 ] - [ -0.215501430000000, -0.099777680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.931516560000000 ]- # 4 (Se) - [ -0.732338500000000, 0.217593040000000, 0.000000000000000 ] - [ -0.215501430000000, -0.099777680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.931516560000000 ]- # 5 (Se) - [ 0.571860330000000, 0.257827590000000, 0.000000000000000 ] - [ 0.301193900000000, -0.167990250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.901295470000000 ]- # 6 (Se) - [ 0.571860330000000, 0.257827590000000, 0.000000000000000 ] - [ 0.301193900000000, -0.167990250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.901295470000000 ]- # 7 (Se) - [ 0.571860330000000, -0.257827590000000, 0.000000000000000 ] - [ -0.301193900000000, -0.167990250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.901295470000000 ]- # 8 (Se) - [ 0.571860330000000, -0.257827590000000, 0.000000000000000 ] - [ -0.301193900000000, -0.167990250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.901295470000000 ]- # 9 (Se) - [ 0.068511660000000, -0.186985140000000, 0.000000000000000 ] - [ -0.373106320000000, -0.253068450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.565973600000000 ]- # 10 (Se) - [ 0.068511660000000, -0.186985140000000, 0.000000000000000 ] - [ -0.373106320000000, -0.253068450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.565973600000000 ]- # 11 (Se) - [ -0.272691680000000, -0.172235660000000, 0.000000000000000 ] - [ -0.621905870000000, -0.776555670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.246473080000000 ]- # 12 (Se) - [ -0.272691680000000, -0.172235660000000, 0.000000000000000 ] - [ -0.621905870000000, -0.776555670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.246473080000000 ]- # 13 (Se) - [ -0.272691680000000, 0.172235660000000, 0.000000000000000 ] - [ 0.621905870000000, -0.776555670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.246473080000000 ]- # 14 (Se) - [ -0.272691680000000, 0.172235660000000, 0.000000000000000 ] - [ 0.621905870000000, -0.776555670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.246473080000000 ]- # 15 (Se) - [ 0.068511660000000, 0.186985140000000, 0.000000000000000 ] - [ 0.373106320000000, -0.253068450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.565973600000000 ]- # 16 (Se) - [ 0.068511660000000, 0.186985140000000, 0.000000000000000 ] - 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