# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9dfe5e1b-3248-4ef8-b220-f6b9805353db/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 Cs2Te3As / P2_1/c (14) / materials id 574138](https://mdr.nims.go.jp/datasets/9566c975-11c7-4aa9-9d59-b5796c4cdf14) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.687158260000000, 0.000000000000000, 0.028904840000000 ] # a - [ 0.000000000000000, 9.290506940000000, 0.000000000000000 ] # b - [ -5.506015770000000, 0.000000000000000, 9.877418990000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.266246910000000, 0.605641430000000, 0.969596990000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.733753090000000, 0.394358570000000, 0.030403010000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.257386800000000, 0.091448870000000, 0.802906650000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.257386800000000, 0.408551130000000, 0.302906650000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.742613200000000, 0.908551130000000, 0.197093350000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.266246910000000, 0.894358570000000, 0.469596990000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.733753090000000, 0.105641430000000, 0.530403010000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.742613200000000, 0.591448870000000, 0.697093350000000 ] mass: 132.905452 - symbol: Te # 9 coordinates: [ 0.999421230000000, 0.216199490000000, 0.388395610000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.691877610000000, 0.490446070000000, 0.346150650000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.000578770000000, 0.716199490000000, 0.111604390000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.000578770000000, 0.783800510000000, 0.611604390000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.999421230000000, 0.283800510000000, 0.888395610000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.308122390000000, 0.990446070000000, 0.153849350000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.691877610000000, 0.009553930000000, 0.846150650000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.477343070000000, 0.271983780000000, 0.669811460000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.522656930000000, 0.728016220000000, 0.330188540000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.522656930000000, 0.771983780000000, 0.830188540000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.308122390000000, 0.509553930000000, 0.653849350000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.477343070000000, 0.228016220000000, 0.169811460000000 ] mass: 127.600000 - symbol: As # 21 coordinates: [ 0.041112330000000, 0.398306090000000, 0.575919200000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.041112330000000, 0.101693910000000, 0.075919200000000 ] mass: 74.921600 - symbol: As # 23 coordinates: [ 0.958887670000000, 0.898306090000000, 0.924080800000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.958887670000000, 0.601693910000000, 0.424080800000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.093429384048029, 0.000000000000000, 0.052080777627297 ] # a* - [ 0.000000000000000, 0.107636752919750, 0.000000000000000 ] # b* - [ -0.000273407597667, 0.000000000000000, 0.101088615808086 ] # c*unit_cell: lattice: - [ 10.687158260000000, 0.000000000000000, 0.028904840000000 ] # a - [ 0.000000000000000, 9.290506940000000, 0.000000000000000 ] # b - [ -5.506015770000000, 0.000000000000000, 9.877418990000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.266246910000000, 0.605641430000000, 0.969596990000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.733753090000000, 0.394358570000000, 0.030403010000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.257386800000000, 0.091448870000000, 0.802906650000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.257386800000000, 0.408551130000000, 0.302906650000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.742613200000000, 0.908551130000000, 0.197093350000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.266246910000000, 0.894358570000000, 0.469596990000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.733753090000000, 0.105641430000000, 0.530403010000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.742613200000000, 0.591448870000000, 0.697093350000000 ] mass: 132.905452 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.999421230000000, 0.216199490000000, 0.388395610000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.691877610000000, 0.490446070000000, 0.346150650000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.000578770000000, 0.716199490000000, 0.111604390000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.000578770000000, 0.783800510000000, 0.611604390000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.999421230000000, 0.283800510000000, 0.888395610000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.308122390000000, 0.990446070000000, 0.153849350000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.691877610000000, 0.009553930000000, 0.846150650000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.477343070000000, 0.271983780000000, 0.669811460000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.522656930000000, 0.728016220000000, 0.330188540000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.522656930000000, 0.771983780000000, 0.830188540000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.308122390000000, 0.509553930000000, 0.653849350000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.477343070000000, 0.228016220000000, 0.169811460000000 ] mass: 127.600000 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.041112330000000, 0.398306090000000, 0.575919200000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.041112330000000, 0.101693910000000, 0.075919200000000 ] mass: 74.921600 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.958887670000000, 0.898306090000000, 0.924080800000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.958887670000000, 0.601693910000000, 0.424080800000000 ] mass: 74.921600 reduced_to: 24supercell: lattice: - [ 21.374316520000001, 0.000000000000000, 0.057809680000000 ] # a - [ 0.000000000000000, 18.581013880000000, 0.000000000000000 ] # b - [ -5.506015770000000, 0.000000000000000, 9.877418990000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.133123455000000, 0.302820715000000, 0.969596990000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.633123455000000, 0.302820715000000, 0.969596990000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.133123455000000, 0.802820715000000, 0.969596990000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.633123455000000, 0.802820715000000, 0.969596990000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.366876545000000, 0.197179285000000, 0.030403010000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.866876545000000, 0.197179285000000, 0.030403010000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.366876545000000, 0.697179285000000, 0.030403010000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.866876545000000, 0.697179285000000, 0.030403010000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.128693400000000, 0.045724435000000, 0.802906650000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.628693400000000, 0.045724435000000, 0.802906650000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.128693400000000, 0.545724435000000, 0.802906650000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.628693400000000, 0.545724435000000, 0.802906650000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.128693400000000, 0.204275565000000, 0.302906650000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.628693400000000, 0.204275565000000, 0.302906650000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.128693400000000, 0.704275565000000, 0.302906650000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.628693400000000, 0.704275565000000, 0.302906650000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.371306600000000, 0.454275565000000, 0.197093350000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.871306600000000, 0.454275565000000, 0.197093350000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.371306600000000, 0.954275565000000, 0.197093350000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.871306600000000, 0.954275565000000, 0.197093350000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.133123455000000, 0.447179285000000, 0.469596990000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.633123455000000, 0.447179285000000, 0.469596990000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.133123455000000, 0.947179285000000, 0.469596990000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.633123455000000, 0.947179285000000, 0.469596990000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.366876545000000, 0.052820715000000, 0.530403010000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.866876545000000, 0.052820715000000, 0.530403010000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.366876545000000, 0.552820715000000, 0.530403010000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.866876545000000, 0.552820715000000, 0.530403010000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.371306600000000, 0.295724435000000, 0.697093350000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.871306600000000, 0.295724435000000, 0.697093350000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.371306600000000, 0.795724435000000, 0.697093350000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.871306600000000, 0.795724435000000, 0.697093350000000 ] mass: 132.905452 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.499710615000000, 0.108099745000000, 0.388395610000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.999710615000000, 0.108099745000000, 0.388395610000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.499710615000000, 0.608099745000000, 0.388395610000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.999710615000000, 0.608099745000000, 0.388395610000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.345938805000000, 0.245223035000000, 0.346150650000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.845938805000000, 0.245223035000000, 0.346150650000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.345938805000000, 0.745223035000000, 0.346150650000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.845938805000000, 0.745223035000000, 0.346150650000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.000289385000000, 0.358099745000000, 0.111604390000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.500289385000000, 0.358099745000000, 0.111604390000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.000289385000000, 0.858099745000000, 0.111604390000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.500289385000000, 0.858099745000000, 0.111604390000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.000289385000000, 0.391900255000000, 0.611604390000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.500289385000000, 0.391900255000000, 0.611604390000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.000289385000000, 0.891900255000000, 0.611604390000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.500289385000000, 0.891900255000000, 0.611604390000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.499710615000000, 0.141900255000000, 0.888395610000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.999710615000000, 0.141900255000000, 0.888395610000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.499710615000000, 0.641900255000000, 0.888395610000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.999710615000000, 0.641900255000000, 0.888395610000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.154061195000000, 0.495223035000000, 0.153849350000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.654061195000000, 0.495223035000000, 0.153849350000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.154061195000000, 0.995223035000000, 0.153849350000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.654061195000000, 0.995223035000000, 0.153849350000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.345938805000000, 0.004776965000000, 0.846150650000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.845938805000000, 0.004776965000000, 0.846150650000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.345938805000000, 0.504776965000000, 0.846150650000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.845938805000000, 0.504776965000000, 0.846150650000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.238671535000000, 0.135991890000000, 0.669811460000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.738671535000000, 0.135991890000000, 0.669811460000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.238671535000000, 0.635991890000000, 0.669811460000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.738671535000000, 0.635991890000000, 0.669811460000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.261328465000000, 0.364008110000000, 0.330188540000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.761328465000000, 0.364008110000000, 0.330188540000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.261328465000000, 0.864008110000000, 0.330188540000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.761328465000000, 0.864008110000000, 0.330188540000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.261328465000000, 0.385991890000000, 0.830188540000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.761328465000000, 0.385991890000000, 0.830188540000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.261328465000000, 0.885991890000000, 0.830188540000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.761328465000000, 0.885991890000000, 0.830188540000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.154061195000000, 0.254776965000000, 0.653849350000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.654061195000000, 0.254776965000000, 0.653849350000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.154061195000000, 0.754776965000000, 0.653849350000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.654061195000000, 0.754776965000000, 0.653849350000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.238671535000000, 0.114008110000000, 0.169811460000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.738671535000000, 0.114008110000000, 0.169811460000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.238671535000000, 0.614008110000000, 0.169811460000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.738671535000000, 0.614008110000000, 0.169811460000000 ] mass: 127.600000 reduced_to: 77 - symbol: As # 81 coordinates: [ 0.020556165000000, 0.199153045000000, 0.575919200000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.520556165000000, 0.199153045000000, 0.575919200000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.020556165000000, 0.699153045000000, 0.575919200000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.520556165000000, 0.699153045000000, 0.575919200000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.020556165000000, 0.050846955000000, 0.075919200000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.520556165000000, 0.050846955000000, 0.075919200000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.020556165000000, 0.550846955000000, 0.075919200000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.520556165000000, 0.550846955000000, 0.075919200000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 89 coordinates: [ 0.479443835000000, 0.449153045000000, 0.924080800000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 90 coordinates: [ 0.979443835000000, 0.449153045000000, 0.924080800000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 91 coordinates: [ 0.479443835000000, 0.949153045000000, 0.924080800000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 92 coordinates: [ 0.979443835000000, 0.949153045000000, 0.924080800000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 93 coordinates: [ 0.479443835000000, 0.300846955000000, 0.424080800000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 94 coordinates: [ 0.979443835000000, 0.300846955000000, 0.424080800000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 95 coordinates: [ 0.479443835000000, 0.800846955000000, 0.424080800000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 96 coordinates: [ 0.979443835000000, 0.800846955000000, 0.424080800000000 ] mass: 74.921600 reduced_to: 93born_effective_charge:- # 1 (Cs) - [ 1.365200590000000, -0.010659470000000, -0.056271740000000 ] - [ -0.044654350000000, 1.492461540000000, 0.389528130000000 ] - [ 0.001470010000000, -0.058301000000000, 1.428531520000000 ]- # 2 (Cs) - [ 1.365200590000000, -0.010659470000000, -0.056271740000000 ] - [ -0.044654350000000, 1.492461540000000, 0.389528130000000 ] - [ 0.001470010000000, -0.058301000000000, 1.428531520000000 ]- # 3 (Cs) - [ 1.376468440000000, 0.008094430000000, -0.230814130000000 ] - [ 0.108609460000000, 1.173654190000000, -0.116932350000000 ] - [ -0.045366930000000, 0.078308750000000, 1.364625000000000 ]- # 4 (Cs) - [ 1.376468440000000, -0.008094430000000, -0.230814130000000 ] - [ -0.108609460000000, 1.173654190000000, 0.116932350000000 ] - [ -0.045366930000000, -0.078308750000000, 1.364625000000000 ]- # 5 (Cs) - [ 1.376468440000000, 0.008094430000000, -0.230814130000000 ] - [ 0.108609460000000, 1.173654190000000, -0.116932350000000 ] - [ -0.045366930000000, 0.078308750000000, 1.364625000000000 ]- # 6 (Cs) - [ 1.365200590000000, 0.010659470000000, -0.056271740000000 ] - [ 0.044654350000000, 1.492461540000000, -0.389528130000000 ] - [ 0.001470010000000, 0.058301000000000, 1.428531520000000 ]- # 7 (Cs) - [ 1.365200590000000, 0.010659470000000, -0.056271740000000 ] - [ 0.044654350000000, 1.492461540000000, -0.389528130000000 ] - [ 0.001470010000000, 0.058301000000000, 1.428531520000000 ]- # 8 (Cs) - [ 1.376468440000000, -0.008094430000000, -0.230814130000000 ] - [ -0.108609460000000, 1.173654190000000, 0.116932350000000 ] - [ -0.045366930000000, -0.078308750000000, 1.364625000000000 ]- # 9 (Te) - [ -1.333659900000000, 0.033493440000000, -0.796404220000000 ] - [ 0.311077990000000, -2.475986720000000, -0.659711950000000 ] - [ -0.238344990000000, -0.645307590000000, -1.690378740000000 ]- # 10 (Te) - [ -0.646620850000000, 0.496728750000000, -0.530876130000000 ] - [ -0.108684400000000, -0.252925290000000, 0.742727520000000 ] - [ -0.254822990000000, 0.818412980000000, -1.092229900000000 ]- # 11 (Te) - [ -1.333659900000000, -0.033493440000000, -0.796404220000000 ] - [ -0.311077990000000, -2.475986720000000, 0.659711950000000 ] - [ -0.238344990000000, 0.645307590000000, -1.690378740000001 ]- # 12 (Te) - [ -1.333659900000000, 0.033493440000000, -0.796404220000000 ] - [ 0.311077990000000, -2.475986720000000, -0.659711950000000 ] - [ -0.238344990000000, -0.645307590000000, -1.690378740000001 ]- # 13 (Te) - [ -1.333659900000000, -0.033493440000000, -0.796404220000000 ] - [ -0.311077990000000, -2.475986720000000, 0.659711950000000 ] - [ -0.238344990000000, 0.645307590000000, -1.690378740000001 ]- # 14 (Te) - [ -0.646620850000000, -0.496728750000000, -0.530876130000000 ] - [ 0.108684400000000, -0.252925290000000, -0.742727520000000 ] - [ -0.254822990000000, -0.818412980000000, -1.092229900000000 ]- # 15 (Te) - [ -0.646620850000000, -0.496728750000000, -0.530876130000000 ] - [ 0.108684400000000, -0.252925290000000, -0.742727520000000 ] - [ -0.254822990000000, -0.818412980000000, -1.092229900000000 ]- # 16 (Te) - [ -1.419962590000000, -0.623621820000000, 0.236435160000000 ] - [ -0.286599510000000, -0.324562580000000, -0.700617340000000 ] - [ -0.091319730000000, -0.560516450000000, -0.763524670000000 ]- # 17 (Te) - [ -1.419962590000000, -0.623621820000000, 0.236435160000000 ] - [ -0.286599510000000, -0.324562580000000, -0.700617340000000 ] - [ -0.091319730000000, -0.560516450000000, -0.763524670000000 ]- # 18 (Te) - [ -1.419962590000000, 0.623621820000000, 0.236435160000000 ] - [ 0.286599510000000, -0.324562580000000, 0.700617340000000 ] - [ -0.091319730000000, 0.560516450000000, -0.763524670000000 ]- # 19 (Te) - [ -0.646620850000000, 0.496728750000000, -0.530876130000000 ] - [ -0.108684400000000, -0.252925290000000, 0.742727520000000 ] - [ -0.254822990000000, 0.818412980000000, -1.092229900000000 ]- # 20 (Te) - [ -1.419962590000000, 0.623621820000000, 0.236435160000000 ] - [ 0.286599510000000, -0.324562580000000, 0.700617340000000 ] - [ -0.091319730000000, 0.560516450000000, -0.763524670000000 ]- # 21 (As) - [ 0.658574320000000, -0.140852570000000, 1.377931060000000 ] - [ -0.175045700000000, 0.387358870000000, 0.267661030000000 ] - [ 0.628384640000000, 0.413362310000000, 0.752976790000000 ]- # 22 (As) - [ 0.658574320000000, 0.140852570000000, 1.377931060000000 ] - [ 0.175045700000000, 0.387358870000000, -0.267661030000000 ] - [ 0.628384640000000, -0.413362310000000, 0.752976790000000 ]- # 23 (As) - [ 0.658574320000000, 0.140852570000000, 1.377931060000000 ] - [ 0.175045700000000, 0.387358870000000, -0.267661030000000 ] - [ 0.628384640000000, -0.413362310000000, 0.752976790000000 ]- # 24 (As) - 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