# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ddb62e7-f0bd-4a2f-bdce-c886bcefab7f/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 SiAs2 / Pbam (55) / materials id 978553](https://mdr.nims.go.jp/datasets/ae796750-4317-4fff-8ac6-f874e120ce1f) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.733749000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.916539550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.685990200000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.792896640000000, 0.233391820000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.207103360000000, 0.766608180000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.707103360000000, 0.733391820000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.292896640000000, 0.266608180000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.577946690000000, 0.358910280000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.422053310000000, 0.641089720000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.922053310000000, 0.858910280000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.077946690000000, 0.141089720000000, 0.500000000000000 ] mass: 28.085500 - symbol: As # 9 coordinates: [ 0.901130420000000, 0.380672490000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.098869580000000, 0.619327510000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.598869580000000, 0.880672490000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.401130420000000, 0.119327510000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.772250020000000, 0.455864340000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.227749980000000, 0.544135660000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.727749980000000, 0.955864340000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.272250020000000, 0.044135660000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 17 coordinates: [ 0.934456140000000, 0.102364300000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.065543860000000, 0.897635700000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.565543860000000, 0.602364300000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.434456140000000, 0.397635700000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 21 coordinates: [ 0.641715660000000, 0.206412810000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.358284340000000, 0.793587190000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 23 coordinates: [ 0.858284340000000, 0.706412810000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.141715660000000, 0.293587190000000, 0.500000000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.102735338665503, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.067039677443151, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.271297519998832 ] # c*unit_cell: lattice: - [ 9.733749000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.916539550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.685990200000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.792896640000000, 0.233391820000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.207103360000000, 0.766608180000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.707103360000000, 0.733391820000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.292896640000000, 0.266608180000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.577946690000000, 0.358910280000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.422053310000000, 0.641089720000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.922053310000000, 0.858910280000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.077946690000000, 0.141089720000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.901130420000000, 0.380672490000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.098869580000000, 0.619327510000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.598869580000000, 0.880672490000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.401130420000000, 0.119327510000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.772250020000000, 0.455864340000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.227749980000000, 0.544135660000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.727749980000000, 0.955864340000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.272250020000000, 0.044135660000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.934456140000000, 0.102364300000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.065543860000000, 0.897635700000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.565543860000000, 0.602364300000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.434456140000000, 0.397635700000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.641715660000000, 0.206412810000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.358284340000000, 0.793587190000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.858284340000000, 0.706412810000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.141715660000000, 0.293587190000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 24supercell: lattice: - [ 19.467497999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.916539550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.057970600000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.396448320000000, 0.233391820000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.896448320000000, 0.233391820000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.396448320000000, 0.233391820000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.896448320000000, 0.233391820000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.396448320000000, 0.233391820000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.896448320000000, 0.233391820000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.103551680000000, 0.766608180000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.603551680000000, 0.766608180000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.103551680000000, 0.766608180000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 10 coordinates: [ 0.603551680000000, 0.766608180000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 11 coordinates: [ 0.103551680000000, 0.766608180000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 12 coordinates: [ 0.603551680000000, 0.766608180000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 13 coordinates: [ 0.353551680000000, 0.733391820000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.853551680000000, 0.733391820000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.353551680000000, 0.733391820000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.853551680000000, 0.733391820000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.353551680000000, 0.733391820000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 18 coordinates: [ 0.853551680000000, 0.733391820000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 19 coordinates: [ 0.146448320000000, 0.266608180000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.646448320000000, 0.266608180000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.146448320000000, 0.266608180000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 22 coordinates: [ 0.646448320000000, 0.266608180000000, 0.333333333333333 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 23 coordinates: [ 0.146448320000000, 0.266608180000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.646448320000000, 0.266608180000000, 0.666666666666667 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 25 coordinates: [ 0.288973345000000, 0.358910280000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.788973345000000, 0.358910280000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.288973345000000, 0.358910280000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.788973345000000, 0.358910280000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.288973345000000, 0.358910280000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.788973345000000, 0.358910280000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.211026655000000, 0.641089720000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.711026655000000, 0.641089720000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.211026655000000, 0.641089720000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 34 coordinates: [ 0.711026655000000, 0.641089720000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 35 coordinates: [ 0.211026655000000, 0.641089720000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 36 coordinates: [ 0.711026655000000, 0.641089720000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 37 coordinates: [ 0.461026655000000, 0.858910280000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.961026655000000, 0.858910280000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.461026655000000, 0.858910280000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.961026655000000, 0.858910280000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.461026655000000, 0.858910280000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 42 coordinates: [ 0.961026655000000, 0.858910280000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 43 coordinates: [ 0.038973345000000, 0.141089720000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.538973345000000, 0.141089720000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.038973345000000, 0.141089720000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 46 coordinates: [ 0.538973345000000, 0.141089720000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 47 coordinates: [ 0.038973345000000, 0.141089720000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 48 coordinates: [ 0.538973345000000, 0.141089720000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 43 - symbol: As # 49 coordinates: [ 0.450565210000000, 0.380672490000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.950565210000000, 0.380672490000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.450565210000000, 0.380672490000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.950565210000000, 0.380672490000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.450565210000000, 0.380672490000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 49 - symbol: As # 54 coordinates: [ 0.950565210000000, 0.380672490000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 49 - symbol: As # 55 coordinates: [ 0.049434790000000, 0.619327510000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.549434790000000, 0.619327510000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.049434790000000, 0.619327510000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 55 - symbol: As # 58 coordinates: [ 0.549434790000000, 0.619327510000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 55 - symbol: As # 59 coordinates: [ 0.049434790000000, 0.619327510000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 55 - symbol: As # 60 coordinates: [ 0.549434790000000, 0.619327510000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 55 - symbol: As # 61 coordinates: [ 0.299434790000000, 0.880672490000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.799434790000000, 0.880672490000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.299434790000000, 0.880672490000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.799434790000000, 0.880672490000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.299434790000000, 0.880672490000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 61 - symbol: As # 66 coordinates: [ 0.799434790000000, 0.880672490000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 61 - symbol: As # 67 coordinates: [ 0.200565210000000, 0.119327510000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 68 coordinates: [ 0.700565210000000, 0.119327510000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 67 - symbol: As # 69 coordinates: [ 0.200565210000000, 0.119327510000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 67 - symbol: As # 70 coordinates: [ 0.700565210000000, 0.119327510000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 67 - symbol: As # 71 coordinates: [ 0.200565210000000, 0.119327510000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 67 - symbol: As # 72 coordinates: [ 0.700565210000000, 0.119327510000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 67 - symbol: As # 73 coordinates: [ 0.386125010000000, 0.455864340000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.886125010000000, 0.455864340000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.386125010000000, 0.455864340000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.886125010000000, 0.455864340000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.386125010000000, 0.455864340000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.886125010000000, 0.455864340000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.113874990000000, 0.544135660000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 79 - symbol: As # 80 coordinates: [ 0.613874990000000, 0.544135660000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 79 - symbol: As # 81 coordinates: [ 0.113874990000000, 0.544135660000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 82 coordinates: [ 0.613874990000000, 0.544135660000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 79 - symbol: As # 83 coordinates: [ 0.113874990000000, 0.544135660000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 79 - symbol: As # 84 coordinates: [ 0.613874990000000, 0.544135660000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 79 - symbol: As # 85 coordinates: [ 0.363874990000000, 0.955864340000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.863874990000000, 0.955864340000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 85 - symbol: As # 87 coordinates: [ 0.363874990000000, 0.955864340000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 88 coordinates: [ 0.863874990000000, 0.955864340000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 89 coordinates: [ 0.363874990000000, 0.955864340000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 85 - symbol: As # 90 coordinates: [ 0.863874990000000, 0.955864340000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 85 - symbol: As # 91 coordinates: [ 0.136125010000000, 0.044135660000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 91 - symbol: As # 92 coordinates: [ 0.636125010000000, 0.044135660000000, 0.166666666666667 ] mass: 74.921600 reduced_to: 91 - symbol: As # 93 coordinates: [ 0.136125010000000, 0.044135660000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 94 coordinates: [ 0.636125010000000, 0.044135660000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 95 coordinates: [ 0.136125010000000, 0.044135660000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 91 - symbol: As # 96 coordinates: [ 0.636125010000000, 0.044135660000000, 0.833333333333333 ] mass: 74.921600 reduced_to: 91 - symbol: As # 97 coordinates: [ 0.467228070000000, 0.102364300000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.967228070000000, 0.102364300000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.467228070000000, 0.102364300000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.967228070000000, 0.102364300000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.467228070000000, 0.102364300000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 97 - symbol: As # 102 coordinates: [ 0.967228070000000, 0.102364300000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 97 - symbol: As # 103 coordinates: [ 0.032771930000000, 0.897635700000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 104 coordinates: [ 0.532771930000000, 0.897635700000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 103 - symbol: As # 105 coordinates: [ 0.032771930000000, 0.897635700000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 103 - symbol: As # 106 coordinates: [ 0.532771930000000, 0.897635700000000, 0.333333333333333 ] mass: 74.921600 reduced_to: 103 - symbol: As # 107 coordinates: [ 0.032771930000000, 0.897635700000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 103 - symbol: As # 108 coordinates: [ 0.532771930000000, 0.897635700000000, 0.666666666666667 ] mass: 74.921600 reduced_to: 103 - symbol: As # 109 coordinates: [ 0.282771930000000, 0.602364300000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 110 coordinates: [ 0.782771930000000, 0.602364300000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 109 - 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