# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4761e63b-ce88-438e-a1bf-7ffbd45ba7fa/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 TeAuI / P2_1/c (14) / materials id 27741](https://mdr.nims.go.jp/datasets/2926d3b0-54bb-47c2-9eb2-c464afb35440) ## 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, 3 ]primitive_cell: lattice: - [ 7.164882710000000, 0.000000000000000, -0.173290360000000 ] # a - [ 0.000000000000000, 7.674281980000000, 0.000000000000000 ] # b - [ -1.844084030000000, 0.000000000000000, 7.080259289999999 ] # c points: - symbol: Au # 1 coordinates: [ 0.535297600000000, 0.136500940000000, 0.768775530000000 ] mass: 196.966569 - symbol: Au # 2 coordinates: [ 0.464702400000000, 0.636500940000000, 0.731224470000000 ] mass: 196.966569 - symbol: Au # 3 coordinates: [ 0.464702400000000, 0.863499060000000, 0.231224470000000 ] mass: 196.966569 - symbol: Au # 4 coordinates: [ 0.535297600000000, 0.363499060000000, 0.268775530000000 ] mass: 196.966569 - symbol: Te # 5 coordinates: [ 0.324835050000000, 0.138447610000000, 0.013875070000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.675164950000000, 0.638447610000000, 0.486124930000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.675164950000000, 0.861552390000000, 0.986124930000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.324835050000000, 0.361552390000000, 0.513875070000000 ] mass: 127.600000 - symbol: I # 9 coordinates: [ 0.822703550000000, 0.077381890000000, 0.607207330000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.177296450000000, 0.577381890000000, 0.892792670000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.177296450000000, 0.922618110000000, 0.392792670000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.822703550000000, 0.422618110000000, 0.107207330000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.140454399688876, 0.000000000000000, 0.036581953400395 ] # a* - [ 0.000000000000000, 0.130305350077845, 0.000000000000000 ] # b* - [ 0.003437641545140, 0.000000000000000, 0.142133113867113 ] # c*unit_cell: lattice: - [ 7.164882710000000, 0.000000000000000, -0.173290360000000 ] # a - [ 0.000000000000000, 7.674281980000000, 0.000000000000000 ] # b - [ -1.844084030000000, 0.000000000000000, 7.080259290000000 ] # c points: - symbol: Au # 1 coordinates: [ 0.535297600000000, 0.136500940000000, 0.768775530000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.464702400000000, 0.636500940000000, 0.731224470000000 ] mass: 196.966569 reduced_to: 2 - symbol: Au # 3 coordinates: [ 0.464702400000000, 0.863499060000000, 0.231224470000000 ] mass: 196.966569 reduced_to: 3 - symbol: Au # 4 coordinates: [ 0.535297600000000, 0.363499060000000, 0.268775530000000 ] mass: 196.966569 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.324835050000000, 0.138447610000000, 0.013875070000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.675164950000000, 0.638447610000000, 0.486124930000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.675164950000000, 0.861552390000000, 0.986124930000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.324835050000000, 0.361552390000000, 0.513875070000000 ] mass: 127.600000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.822703550000000, 0.077381890000000, 0.607207330000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.177296450000000, 0.577381890000000, 0.892792670000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.177296450000000, 0.922618110000000, 0.392792670000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.822703550000000, 0.422618110000000, 0.107207330000000 ] mass: 126.904470 reduced_to: 12supercell: lattice: - [ 14.329765419999999, 0.000000000000000, -0.346580720000000 ] # a - [ 0.000000000000000, 15.348563960000000, 0.000000000000000 ] # b - [ -5.532252090000000, 0.000000000000000, 21.240777869999999 ] # c points: - symbol: Au # 1 coordinates: [ 0.267648800000000, 0.068250470000000, 0.256258510000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.767648800000000, 0.068250470000000, 0.256258510000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 3 coordinates: [ 0.267648800000000, 0.568250470000000, 0.256258510000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 4 coordinates: [ 0.767648800000000, 0.568250470000000, 0.256258510000000 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 5 coordinates: [ 0.267648800000000, 0.068250470000000, 0.589591843333333 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 6 coordinates: [ 0.767648800000000, 0.068250470000000, 0.589591843333333 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 7 coordinates: [ 0.267648800000000, 0.568250470000000, 0.589591843333333 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 8 coordinates: [ 0.767648800000000, 0.568250470000000, 0.589591843333333 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 9 coordinates: [ 0.267648800000000, 0.068250470000000, 0.922925176666667 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 10 coordinates: [ 0.767648800000000, 0.068250470000000, 0.922925176666667 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 11 coordinates: [ 0.267648800000000, 0.568250470000000, 0.922925176666667 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 12 coordinates: [ 0.767648800000000, 0.568250470000000, 0.922925176666667 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 13 coordinates: [ 0.232351200000000, 0.318250470000000, 0.243741490000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.732351200000000, 0.318250470000000, 0.243741490000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 15 coordinates: [ 0.232351200000000, 0.818250470000000, 0.243741490000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 16 coordinates: [ 0.732351200000000, 0.818250470000000, 0.243741490000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 17 coordinates: [ 0.232351200000000, 0.318250470000000, 0.577074823333333 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 18 coordinates: [ 0.732351200000000, 0.318250470000000, 0.577074823333333 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 19 coordinates: [ 0.232351200000000, 0.818250470000000, 0.577074823333333 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 20 coordinates: [ 0.732351200000000, 0.818250470000000, 0.577074823333333 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 21 coordinates: [ 0.232351200000000, 0.318250470000000, 0.910408156666667 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 22 coordinates: [ 0.732351200000000, 0.318250470000000, 0.910408156666667 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 23 coordinates: [ 0.232351200000000, 0.818250470000000, 0.910408156666667 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 24 coordinates: [ 0.732351200000000, 0.818250470000000, 0.910408156666667 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 25 coordinates: [ 0.232351200000000, 0.431749530000000, 0.077074823333333 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 26 coordinates: [ 0.732351200000000, 0.431749530000000, 0.077074823333333 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 27 coordinates: [ 0.232351200000000, 0.931749530000000, 0.077074823333333 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 28 coordinates: [ 0.732351200000000, 0.931749530000000, 0.077074823333333 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 29 coordinates: [ 0.232351200000000, 0.431749530000000, 0.410408156666667 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 30 coordinates: [ 0.732351200000000, 0.431749530000000, 0.410408156666667 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 31 coordinates: [ 0.232351200000000, 0.931749530000000, 0.410408156666667 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 32 coordinates: [ 0.732351200000000, 0.931749530000000, 0.410408156666667 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 33 coordinates: [ 0.232351200000000, 0.431749530000000, 0.743741490000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 34 coordinates: [ 0.732351200000000, 0.431749530000000, 0.743741490000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 35 coordinates: [ 0.232351200000000, 0.931749530000000, 0.743741490000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 36 coordinates: [ 0.732351200000000, 0.931749530000000, 0.743741490000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 37 coordinates: [ 0.267648800000000, 0.181749530000000, 0.089591843333333 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 38 coordinates: [ 0.767648800000000, 0.181749530000000, 0.089591843333333 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 39 coordinates: [ 0.267648800000000, 0.681749530000000, 0.089591843333333 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 40 coordinates: [ 0.767648800000000, 0.681749530000000, 0.089591843333333 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 41 coordinates: [ 0.267648800000000, 0.181749530000000, 0.422925176666667 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 42 coordinates: [ 0.767648800000000, 0.181749530000000, 0.422925176666667 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 43 coordinates: [ 0.267648800000000, 0.681749530000000, 0.422925176666667 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 44 coordinates: [ 0.767648800000000, 0.681749530000000, 0.422925176666667 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 45 coordinates: [ 0.267648800000000, 0.181749530000000, 0.756258510000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 46 coordinates: [ 0.767648800000000, 0.181749530000000, 0.756258510000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 47 coordinates: [ 0.267648800000000, 0.681749530000000, 0.756258510000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 48 coordinates: [ 0.767648800000000, 0.681749530000000, 0.756258510000000 ] mass: 196.966569 reduced_to: 37 - symbol: Te # 49 coordinates: [ 0.162417525000000, 0.069223805000000, 0.004625023333333 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.662417525000000, 0.069223805000000, 0.004625023333333 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.162417525000000, 0.569223805000000, 0.004625023333333 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.662417525000000, 0.569223805000000, 0.004625023333333 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.162417525000000, 0.069223805000000, 0.337958356666667 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.662417525000000, 0.069223805000000, 0.337958356666667 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.162417525000000, 0.569223805000000, 0.337958356666667 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.662417525000000, 0.569223805000000, 0.337958356666667 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.162417525000000, 0.069223805000000, 0.671291690000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 58 coordinates: [ 0.662417525000000, 0.069223805000000, 0.671291690000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 59 coordinates: [ 0.162417525000000, 0.569223805000000, 0.671291690000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 60 coordinates: [ 0.662417525000000, 0.569223805000000, 0.671291690000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 61 coordinates: [ 0.337582475000000, 0.319223805000000, 0.162041643333333 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.837582475000000, 0.319223805000000, 0.162041643333333 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.337582475000000, 0.819223805000000, 0.162041643333333 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.837582475000000, 0.819223805000000, 0.162041643333333 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.337582475000000, 0.319223805000000, 0.495374976666667 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 66 coordinates: [ 0.837582475000000, 0.319223805000000, 0.495374976666667 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 67 coordinates: [ 0.337582475000000, 0.819223805000000, 0.495374976666667 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 68 coordinates: [ 0.837582475000000, 0.819223805000000, 0.495374976666667 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 69 coordinates: [ 0.337582475000000, 0.319223805000000, 0.828708310000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 70 coordinates: [ 0.837582475000000, 0.319223805000000, 0.828708310000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 71 coordinates: [ 0.337582475000000, 0.819223805000000, 0.828708310000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 72 coordinates: [ 0.837582475000000, 0.819223805000000, 0.828708310000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 73 coordinates: [ 0.337582475000000, 0.430776195000000, 0.328708310000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.837582475000000, 0.430776195000000, 0.328708310000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.337582475000000, 0.930776195000000, 0.328708310000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.837582475000000, 0.930776195000000, 0.328708310000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.337582475000000, 0.430776195000000, 0.662041643333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.837582475000000, 0.430776195000000, 0.662041643333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.337582475000000, 0.930776195000000, 0.662041643333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.837582475000000, 0.930776195000000, 0.662041643333333 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.337582475000000, 0.430776195000000, 0.995374976666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 82 coordinates: [ 0.837582475000000, 0.430776195000000, 0.995374976666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 83 coordinates: [ 0.337582475000000, 0.930776195000000, 0.995374976666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 84 coordinates: [ 0.837582475000000, 0.930776195000000, 0.995374976666667 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 85 coordinates: [ 0.162417525000000, 0.180776195000000, 0.171291690000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.662417525000000, 0.180776195000000, 0.171291690000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.162417525000000, 0.680776195000000, 0.171291690000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.662417525000000, 0.680776195000000, 0.171291690000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.162417525000000, 0.180776195000000, 0.504625023333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.662417525000000, 0.180776195000000, 0.504625023333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.162417525000000, 0.680776195000000, 0.504625023333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 92 coordinates: [ 0.662417525000000, 0.680776195000000, 0.504625023333333 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 93 coordinates: [ 0.162417525000000, 0.180776195000000, 0.837958356666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 94 coordinates: [ 0.662417525000000, 0.180776195000000, 0.837958356666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 95 coordinates: [ 0.162417525000000, 0.680776195000000, 0.837958356666667 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 96 coordinates: [ 0.662417525000000, 0.680776195000000, 0.837958356666667 ] mass: 127.600000 reduced_to: 85 - symbol: I # 97 coordinates: [ 0.411351775000000, 0.038690945000000, 0.202402443333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.911351775000000, 0.038690945000000, 0.202402443333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.411351775000000, 0.538690945000000, 0.202402443333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.911351775000000, 0.538690945000000, 0.202402443333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.411351775000000, 0.038690945000000, 0.535735776666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.911351775000000, 0.038690945000000, 0.535735776666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.411351775000000, 0.538690945000000, 0.535735776666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.911351775000000, 0.538690945000000, 0.535735776666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.411351775000000, 0.038690945000000, 0.869069110000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.911351775000000, 0.038690945000000, 0.869069110000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.411351775000000, 0.538690945000000, 0.869069110000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.911351775000000, 0.538690945000000, 0.869069110000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.088648225000000, 0.288690945000000, 0.297597556666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.588648225000000, 0.288690945000000, 0.297597556666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.088648225000000, 0.788690945000000, 0.297597556666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.588648225000000, 0.788690945000000, 0.297597556666667 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.088648225000000, 0.288690945000000, 0.630930890000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 114 coordinates: [ 0.588648225000000, 0.288690945000000, 0.630930890000000 ] mass: 126.904470 reduced_to: 109 - 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symbol: I # 124 coordinates: [ 0.588648225000000, 0.961309055000000, 0.130930890000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 125 coordinates: [ 0.088648225000000, 0.461309055000000, 0.464264223333333 ] mass: 126.904470 reduced_to: 121 - symbol: I # 126 coordinates: [ 0.588648225000000, 0.461309055000000, 0.464264223333333 ] mass: 126.904470 reduced_to: 121 - symbol: I # 127 coordinates: [ 0.088648225000000, 0.961309055000000, 0.464264223333333 ] mass: 126.904470 reduced_to: 121 - symbol: I # 128 coordinates: [ 0.588648225000000, 0.961309055000000, 0.464264223333333 ] mass: 126.904470 reduced_to: 121 - symbol: I # 129 coordinates: [ 0.088648225000000, 0.461309055000000, 0.797597556666667 ] mass: 126.904470 reduced_to: 121 - symbol: I # 130 coordinates: [ 0.588648225000000, 0.461309055000000, 0.797597556666667 ] mass: 126.904470 reduced_to: 121 - symbol: I # 131 coordinates: [ 0.088648225000000, 0.961309055000000, 0.797597556666667 ] mass: 126.904470 reduced_to: 121 - symbol: I # 132 coordinates: [ 0.588648225000000, 0.961309055000000, 0.797597556666667 ] mass: 126.904470 reduced_to: 121 - symbol: I # 133 coordinates: [ 0.411351775000000, 0.211309055000000, 0.035735776666667 ] mass: 126.904470 reduced_to: 133 - symbol: I # 134 coordinates: [ 0.911351775000000, 0.211309055000000, 0.035735776666667 ] mass: 126.904470 reduced_to: 133 - symbol: I # 135 coordinates: [ 0.411351775000000, 0.711309055000000, 0.035735776666667 ] mass: 126.904470 reduced_to: 133 - symbol: I # 136 coordinates: [ 0.911351775000000, 0.711309055000000, 0.035735776666667 ] mass: 126.904470 reduced_to: 133 - symbol: I # 137 coordinates: [ 0.411351775000000, 0.211309055000000, 0.369069110000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 138 coordinates: [ 0.911351775000000, 0.211309055000000, 0.369069110000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 139 coordinates: [ 0.411351775000000, 0.711309055000000, 0.369069110000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 140 coordinates: [ 0.911351775000000, 0.711309055000000, 0.369069110000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 141 coordinates: [ 0.411351775000000, 0.211309055000000, 0.702402443333333 ] mass: 126.904470 reduced_to: 133 - symbol: I # 142 coordinates: [ 0.911351775000000, 0.211309055000000, 0.702402443333333 ] mass: 126.904470 reduced_to: 133 - symbol: I # 143 coordinates: [ 0.411351775000000, 0.711309055000000, 0.702402443333333 ] mass: 126.904470 reduced_to: 133 - symbol: I # 144 coordinates: [ 0.911351775000000, 0.711309055000000, 0.702402443333333 ] mass: 126.904470 reduced_to: 133born_effective_charge:- # 1 (Au) - [ 0.464288740000000, -0.046201890000000, -0.159407050000000 ] - [ -0.026512950000000, 0.362753110000000, 0.110536290000000 ] - [ -0.130359790000000, 0.428636120000000, 0.574812820000000 ]- # 2 (Au) - [ 0.464288740000000, 0.046201890000000, -0.159407050000000 ] - [ 0.026512950000000, 0.362753110000000, -0.110536290000000 ] - [ -0.130359790000000, -0.428636120000000, 0.574812820000000 ]- # 3 (Au) - [ 0.464288740000000, -0.046201890000000, -0.159407050000000 ] - [ -0.026512950000000, 0.362753110000000, 0.110536290000000 ] - [ -0.130359790000000, 0.428636120000000, 0.574812820000000 ]- # 4 (Au) - 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