# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7df8f0f-15c0-45f6-880e-df3df1f2c07d/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 AgTe3I / Pmna (53) / materials id 570431](https://mdr.nims.go.jp/datasets/9fd9665f-1fa3-43e1-b181-01e4cb1b3e5e) ## 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: "Pmna" number: 53 Hall_symbol: "-P 2ac 2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 16.088742610000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.621416030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.722148929999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.295479160000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.295479160000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.704520840000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.704520840000000, 0.250000000000000 ] mass: 107.868200 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.364207290000000, 0.711622890000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.126819280000000, 0.650773990000000, 0.861078590000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.500000000000000, 0.364207290000000, 0.788377110000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.873180720000000, 0.349226010000000, 0.138921410000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.500000000000000, 0.635792710000000, 0.211622890000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.373180720000000, 0.650773990000000, 0.638921410000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.373180720000000, 0.349226010000000, 0.361078590000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.000000000000000, 0.635792710000000, 0.288377110000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.126819280000000, 0.349226010000000, 0.138921410000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.873180720000000, 0.650773990000000, 0.861078590000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.626819280000000, 0.349226010000000, 0.361078590000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.626819280000000, 0.650773990000000, 0.638921410000000 ] mass: 127.600000 - symbol: I # 17 coordinates: [ 0.672890430000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.827109570000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.172890430000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.327109570000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.062155261243253, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.216383894786464, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.114650644929999 ] # c*unit_cell: lattice: - [ 16.088742610000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.621416030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.722148929999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.295479160000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.295479160000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.704520840000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.704520840000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.364207290000000, 0.711622890000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.126819280000000, 0.650773990000000, 0.861078590000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.500000000000000, 0.364207290000000, 0.788377110000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.873180720000000, 0.349226010000000, 0.138921410000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.500000000000000, 0.635792710000000, 0.211622890000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.373180720000000, 0.650773990000000, 0.638921410000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.373180720000000, 0.349226010000000, 0.361078590000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.000000000000000, 0.635792710000000, 0.288377110000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.126819280000000, 0.349226010000000, 0.138921410000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.873180720000000, 0.650773990000000, 0.861078590000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.626819280000000, 0.349226010000000, 0.361078590000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.626819280000000, 0.650773990000000, 0.638921410000000 ] mass: 127.600000 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.672890430000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.827109570000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.172890430000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.327109570000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 16.088742610000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.864248090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.444297859999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.098493053333333, 0.375000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.250000000000000, 0.431826386666667, 0.375000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.765159720000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.250000000000000, 0.098493053333333, 0.875000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.250000000000000, 0.431826386666667, 0.875000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.250000000000000, 0.765159720000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.750000000000000, 0.098493053333333, 0.375000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.750000000000000, 0.431826386666667, 0.375000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 9 coordinates: [ 0.750000000000000, 0.765159720000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 10 coordinates: [ 0.750000000000000, 0.098493053333333, 0.875000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 11 coordinates: [ 0.750000000000000, 0.431826386666667, 0.875000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 12 coordinates: [ 0.750000000000000, 0.765159720000000, 0.875000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 13 coordinates: [ 0.250000000000000, 0.234840280000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.250000000000000, 0.568173613333333, 0.125000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.250000000000000, 0.901506946666667, 0.125000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.250000000000000, 0.234840280000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.250000000000000, 0.568173613333333, 0.625000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 18 coordinates: [ 0.250000000000000, 0.901506946666667, 0.625000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 19 coordinates: [ 0.750000000000000, 0.234840280000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.750000000000000, 0.568173613333333, 0.125000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 21 coordinates: [ 0.750000000000000, 0.901506946666667, 0.125000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 22 coordinates: [ 0.750000000000000, 0.234840280000000, 0.625000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 23 coordinates: [ 0.750000000000000, 0.568173613333333, 0.625000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 24 coordinates: [ 0.750000000000000, 0.901506946666667, 0.625000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Te # 25 coordinates: [ 0.000000000000000, 0.121402430000000, 0.355811445000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.000000000000000, 0.454735763333333, 0.355811445000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.000000000000000, 0.788069096666667, 0.355811445000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.000000000000000, 0.121402430000000, 0.855811445000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.000000000000000, 0.454735763333333, 0.855811445000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 30 coordinates: [ 0.000000000000000, 0.788069096666667, 0.855811445000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 31 coordinates: [ 0.126819280000000, 0.216924663333333, 0.430539295000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.126819280000000, 0.550257996666667, 0.430539295000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 33 coordinates: [ 0.126819280000000, 0.883591330000000, 0.430539295000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 34 coordinates: [ 0.126819280000000, 0.216924663333333, 0.930539295000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 35 coordinates: [ 0.126819280000000, 0.550257996666667, 0.930539295000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 36 coordinates: [ 0.126819280000000, 0.883591330000000, 0.930539295000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 37 coordinates: [ 0.500000000000000, 0.121402430000000, 0.394188555000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.500000000000000, 0.454735763333333, 0.394188555000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.500000000000000, 0.788069096666667, 0.394188555000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.500000000000000, 0.121402430000000, 0.894188555000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.500000000000000, 0.454735763333333, 0.894188555000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.500000000000000, 0.788069096666667, 0.894188555000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.873180720000000, 0.116408670000000, 0.069460705000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.873180720000000, 0.449742003333333, 0.069460705000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.873180720000000, 0.783075336666667, 0.069460705000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 46 coordinates: [ 0.873180720000000, 0.116408670000000, 0.569460705000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 47 coordinates: [ 0.873180720000000, 0.449742003333333, 0.569460705000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 48 coordinates: [ 0.873180720000000, 0.783075336666667, 0.569460705000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 49 coordinates: [ 0.500000000000000, 0.211930903333333, 0.105811445000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.500000000000000, 0.545264236666667, 0.105811445000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.500000000000000, 0.878597570000000, 0.105811445000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.500000000000000, 0.211930903333333, 0.605811445000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.500000000000000, 0.545264236666667, 0.605811445000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.500000000000000, 0.878597570000000, 0.605811445000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.373180720000000, 0.216924663333333, 0.319460705000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.373180720000000, 0.550257996666667, 0.319460705000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.373180720000000, 0.883591330000000, 0.319460705000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.373180720000000, 0.216924663333333, 0.819460705000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.373180720000000, 0.550257996666667, 0.819460705000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.373180720000000, 0.883591330000000, 0.819460705000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.373180720000000, 0.116408670000000, 0.180539295000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.373180720000000, 0.449742003333333, 0.180539295000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.373180720000000, 0.783075336666667, 0.180539295000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.373180720000000, 0.116408670000000, 0.680539295000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.373180720000000, 0.449742003333333, 0.680539295000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 66 coordinates: [ 0.373180720000000, 0.783075336666667, 0.680539295000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 67 coordinates: [ 0.000000000000000, 0.211930903333333, 0.144188555000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.000000000000000, 0.545264236666667, 0.144188555000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.000000000000000, 0.878597570000000, 0.144188555000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 70 coordinates: [ 0.000000000000000, 0.211930903333333, 0.644188555000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 71 coordinates: [ 0.000000000000000, 0.545264236666667, 0.644188555000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 72 coordinates: [ 0.000000000000000, 0.878597570000000, 0.644188555000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 73 coordinates: [ 0.126819280000000, 0.116408670000000, 0.069460705000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.126819280000000, 0.449742003333333, 0.069460705000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.126819280000000, 0.783075336666667, 0.069460705000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.126819280000000, 0.116408670000000, 0.569460705000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.126819280000000, 0.449742003333333, 0.569460705000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.126819280000000, 0.783075336666667, 0.569460705000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.873180720000000, 0.216924663333333, 0.430539295000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.873180720000000, 0.550257996666667, 0.430539295000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 81 coordinates: [ 0.873180720000000, 0.883591330000000, 0.430539295000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 82 coordinates: [ 0.873180720000000, 0.216924663333333, 0.930539295000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 83 coordinates: [ 0.873180720000000, 0.550257996666667, 0.930539295000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 84 coordinates: [ 0.873180720000000, 0.883591330000000, 0.930539295000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 85 coordinates: [ 0.626819280000000, 0.116408670000000, 0.180539295000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.626819280000000, 0.449742003333333, 0.180539295000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.626819280000000, 0.783075336666667, 0.180539295000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.626819280000000, 0.116408670000000, 0.680539295000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.626819280000000, 0.449742003333333, 0.680539295000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.626819280000000, 0.783075336666667, 0.680539295000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.626819280000000, 0.216924663333333, 0.319460705000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.626819280000000, 0.550257996666667, 0.319460705000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.626819280000000, 0.883591330000000, 0.319460705000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.626819280000000, 0.216924663333333, 0.819460705000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.626819280000000, 0.550257996666667, 0.819460705000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.626819280000000, 0.883591330000000, 0.819460705000000 ] mass: 127.600000 reduced_to: 91 - symbol: I # 97 coordinates: [ 0.672890430000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.672890430000000, 0.333333333333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.672890430000000, 0.666666666666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.672890430000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.672890430000000, 0.333333333333333, 0.500000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.672890430000000, 0.666666666666667, 0.500000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.827109570000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 104 coordinates: [ 0.827109570000000, 0.333333333333333, 0.250000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 105 coordinates: [ 0.827109570000000, 0.666666666666667, 0.250000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 106 coordinates: [ 0.827109570000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 107 coordinates: [ 0.827109570000000, 0.333333333333333, 0.750000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 108 coordinates: [ 0.827109570000000, 0.666666666666667, 0.750000000000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 109 coordinates: [ 0.172890430000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.172890430000000, 0.333333333333333, 0.250000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.172890430000000, 0.666666666666667, 0.250000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.172890430000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.172890430000000, 0.333333333333333, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 114 coordinates: [ 0.172890430000000, 0.666666666666667, 0.750000000000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 115 coordinates: [ 0.327109570000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 116 coordinates: [ 0.327109570000000, 0.333333333333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 117 coordinates: [ 0.327109570000000, 0.666666666666667, 0.000000000000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 118 coordinates: [ 0.327109570000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 119 coordinates: [ 0.327109570000000, 0.333333333333333, 0.500000000000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 120 coordinates: [ 0.327109570000000, 0.666666666666667, 0.500000000000000 ] mass: 126.904470 reduced_to: 115born_effective_charge:- # 1 (Ag) - [ 1.158245940000000, 0.000000000000000, 0.190336890000000 ] - [ 0.000000000000000, 0.775754580000000, 0.000000000000000 ] - [ 0.144932930000000, 0.000000000000000, 1.640058550000000 ]- # 2 (Ag) - [ 1.158245940000000, 0.000000000000000, -0.190336890000000 ] - [ 0.000000000000000, 0.775754580000000, 0.000000000000000 ] - [ -0.144932930000000, 0.000000000000000, 1.640058550000000 ]- # 3 (Ag) - [ 1.158245940000000, 0.000000000000000, -0.190336890000000 ] - [ 0.000000000000000, 0.775754580000000, 0.000000000000000 ] - [ -0.144932930000000, 0.000000000000000, 1.640058550000000 ]- # 4 (Ag) - [ 1.158245940000000, 0.000000000000000, 0.190336890000000 ] - [ 0.000000000000000, 0.775754580000000, 0.000000000000000 ] - [ 0.144932930000000, 0.000000000000000, 1.640058550000000 ]- # 5 (Te) - [ 0.585616270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.150135590000000, 0.411384940000000 ] - [ 0.000000000000000, -0.390950240000000, 0.139834230000000 ]- # 6 (Te) - [ 0.308577220000000, 0.375311720000000, 0.401299840000000 ] - [ 0.724474670000000, 0.348591370000000, -0.404501730000000 ] - [ 0.423069440000000, -0.158413620000000, 0.940565180000000 ]- # 7 (Te) - [ 0.585616270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.150135590000000, -0.411384940000000 ] - [ 0.000000000000000, 0.390950240000000, 0.139834230000000 ]- # 8 (Te) - [ 0.308577220000000, 0.375311720000000, 0.401299840000000 ] - [ 0.724474670000000, 0.348591370000000, -0.404501730000000 ] - [ 0.423069440000000, -0.158413620000000, 0.940565180000000 ]- # 9 (Te) - 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