# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4996051a-d3b7-4f51-9e32-3edcbf400274/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 Zn3(AsO4)2 / P2_1/c (14) / materials id 16834](https://mdr.nims.go.jp/datasets/ed164ad4-c7cf-47a1-8864-fba3048b06a3) ## 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: - [ 5.281855320000000, 0.000000000000000, -0.001109650000000 ] # a - [ 0.000000000000000, 8.476942010000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.780467660000000, 0.362622030000000, 0.965695690000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.324252160000000, 0.870436250000000, 0.254357280000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.675747840000000, 0.370436250000000, 0.245642720000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.675747840000000, 0.129563750000000, 0.745642720000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.324252160000000, 0.629563750000000, 0.754357280000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.219532340000000, 0.637377970000000, 0.034304310000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.780467660000000, 0.137377970000000, 0.465695690000000 ] mass: 15.999400 - symbol: Zn # 17 coordinates: [ 0.517669610000000, 0.860153890000000, 0.110697650000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.482330390000000, 0.360153890000000, 0.389302350000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.482330390000000, 0.139846110000000, 0.889302350000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.517669610000000, 0.639846110000000, 0.610697650000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: As # 23 coordinates: [ 0.147330690000000, 0.692043050000000, 0.193005370000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.852669310000000, 0.192043050000000, 0.306994630000000 ] mass: 74.921600 - symbol: As # 25 coordinates: [ 0.852669310000000, 0.307956950000000, 0.806994630000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.147330690000000, 0.807956950000000, 0.693005370000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.189349882443422, 0.000000000000000, 0.106956180023045 ] # a* - [ 0.000000000000000, 0.117967068645784, 0.000000000000000 ] # b* - [ 0.000027234822222, 0.000000000000000, 0.129635822682864 ] # c*unit_cell: lattice: - [ 5.281855320000000, 0.000000000000000, -0.001109650000000 ] # a - [ 0.000000000000000, 8.476942010000000, 0.000000000000000 ] # b - [ -4.357800620000000, 0.000000000000000, 7.714832700000000 ] # c points: - symbol: O # 1 coordinates: [ 0.288585720000000, 0.934660420000000, 0.863740350000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.711414280000000, 0.434660420000000, 0.636259650000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.711414280000000, 0.065339580000000, 0.136259650000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.288585720000000, 0.565339580000000, 0.363740350000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.783707990000000, 0.803071790000000, 0.616611750000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.216292010000000, 0.303071790000000, 0.883388250000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.216292010000000, 0.196928210000000, 0.383388250000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.783707990000000, 0.696928210000000, 0.116611750000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.219532340000000, 0.862622030000000, 0.534304310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.780467660000000, 0.362622030000000, 0.965695690000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.324252160000000, 0.870436250000000, 0.254357280000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.675747840000000, 0.370436250000000, 0.245642720000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.675747840000000, 0.129563750000000, 0.745642720000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.324252160000000, 0.629563750000000, 0.754357280000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.219532340000000, 0.637377970000000, 0.034304310000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.780467660000000, 0.137377970000000, 0.465695690000000 ] mass: 15.999400 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.517669610000000, 0.860153890000000, 0.110697650000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.482330390000000, 0.360153890000000, 0.389302350000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.482330390000000, 0.139846110000000, 0.889302350000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.517669610000000, 0.639846110000000, 0.610697650000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.147330690000000, 0.692043050000000, 0.193005370000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.852669310000000, 0.192043050000000, 0.306994630000000 ] mass: 74.921600 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.852669310000000, 0.307956950000000, 0.806994630000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.147330690000000, 0.807956950000000, 0.693005370000000 ] mass: 74.921600 reduced_to: 26supercell: lattice: - [ 10.563710640000000, 0.000000000000000, -0.002219300000000 ] # a - [ 0.000000000000000, 16.953884020000000, 0.000000000000000 ] # b - [ -4.357800620000000, 0.000000000000000, 7.714832700000000 ] # c points: - symbol: O # 1 coordinates: [ 0.144292860000000, 0.467330210000000, 0.863740350000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.644292860000000, 0.467330210000000, 0.863740350000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.144292860000000, 0.967330210000000, 0.863740350000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.644292860000000, 0.967330210000000, 0.863740350000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.355707140000000, 0.217330210000000, 0.636259650000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.855707140000000, 0.217330210000000, 0.636259650000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 34 coordinates: [ 0.609766170000000, 0.431311015000000, 0.534304310000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.109766170000000, 0.931311015000000, 0.534304310000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.609766170000000, 0.931311015000000, 0.534304310000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.390233830000000, 0.181311015000000, 0.965695690000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.890233830000000, 0.181311015000000, 0.965695690000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.390233830000000, 0.681311015000000, 0.965695690000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.890233830000000, 0.681311015000000, 0.965695690000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.162126080000000, 0.435218125000000, 0.254357280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.662126080000000, 0.435218125000000, 0.254357280000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 52 coordinates: [ 0.837873920000000, 0.564781875000000, 0.745642720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.162126080000000, 0.314781875000000, 0.754357280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.662126080000000, 0.314781875000000, 0.754357280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.162126080000000, 0.814781875000000, 0.754357280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.662126080000000, 0.814781875000000, 0.754357280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.109766170000000, 0.318688985000000, 0.034304310000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.609766170000000, 0.318688985000000, 0.034304310000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.109766170000000, 0.818688985000000, 0.034304310000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.609766170000000, 0.818688985000000, 0.034304310000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.390233830000000, 0.068688985000000, 0.465695690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.890233830000000, 0.068688985000000, 0.465695690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.390233830000000, 0.568688985000000, 0.465695690000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.890233830000000, 0.568688985000000, 0.465695690000000 ] mass: 15.999400 reduced_to: 61 - symbol: Zn # 65 coordinates: [ 0.258834805000000, 0.430076945000000, 0.110697650000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.758834805000000, 0.430076945000000, 0.110697650000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.258834805000000, 0.930076945000000, 0.110697650000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.758834805000000, 0.930076945000000, 0.110697650000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.241165195000000, 0.180076945000000, 0.389302350000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.741165195000000, 0.180076945000000, 0.389302350000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.241165195000000, 0.680076945000000, 0.389302350000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.741165195000000, 0.680076945000000, 0.389302350000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.241165195000000, 0.069923055000000, 0.889302350000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.741165195000000, 0.069923055000000, 0.889302350000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.241165195000000, 0.569923055000000, 0.889302350000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.741165195000000, 0.569923055000000, 0.889302350000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.258834805000000, 0.319923055000000, 0.610697650000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 78 coordinates: [ 0.758834805000000, 0.319923055000000, 0.610697650000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 79 coordinates: [ 0.258834805000000, 0.819923055000000, 0.610697650000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 80 coordinates: [ 0.758834805000000, 0.819923055000000, 0.610697650000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: As # 89 coordinates: [ 0.073665345000000, 0.346021525000000, 0.193005370000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 90 coordinates: [ 0.573665345000000, 0.346021525000000, 0.193005370000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 91 coordinates: [ 0.073665345000000, 0.846021525000000, 0.193005370000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 92 coordinates: [ 0.573665345000000, 0.846021525000000, 0.193005370000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 93 coordinates: [ 0.426334655000000, 0.096021525000000, 0.306994630000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 94 coordinates: [ 0.926334655000000, 0.096021525000000, 0.306994630000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 95 coordinates: [ 0.426334655000000, 0.596021525000000, 0.306994630000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 96 coordinates: [ 0.926334655000000, 0.596021525000000, 0.306994630000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 97 coordinates: [ 0.426334655000000, 0.153978475000000, 0.806994630000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.926334655000000, 0.153978475000000, 0.806994630000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.426334655000000, 0.653978475000000, 0.806994630000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.926334655000000, 0.653978475000000, 0.806994630000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.073665345000000, 0.403978475000000, 0.693005370000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 102 coordinates: [ 0.573665345000000, 0.403978475000000, 0.693005370000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 103 coordinates: [ 0.073665345000000, 0.903978475000000, 0.693005370000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 104 coordinates: [ 0.573665345000000, 0.903978475000000, 0.693005370000000 ] mass: 74.921600 reduced_to: 101born_effective_charge:- # 1 (O) - [ -1.082036790000000, -0.142346770000000, -0.032209130000000 ] - [ -0.264951030000000, -1.940845350000000, -0.486943820000000 ] - [ -0.098408350000000, -0.474337790000000, -2.250425550000000 ]- # 2 (O) - [ -1.082036790000000, 0.142346770000000, -0.032209130000000 ] - [ 0.264951030000000, -1.940845350000000, 0.486943820000000 ] - [ -0.098408350000000, 0.474337790000000, -2.250425550000000 ]- # 3 (O) - [ -1.082036790000000, -0.142346770000000, -0.032209130000000 ] - [ -0.264951030000000, -1.940845350000000, -0.486943820000000 ] - [ -0.098408350000000, -0.474337790000000, -2.250425550000000 ]- # 4 (O) - [ -1.082036790000000, 0.142346770000000, -0.032209130000000 ] - [ 0.264951030000000, -1.940845350000000, 0.486943820000000 ] - [ -0.098408350000000, 0.474337790000000, -2.250425550000000 ]- # 5 (O) - [ -2.591078800000000, -0.136591880000000, -0.527236830000000 ] - [ -0.216807650000000, -1.455044640000000, 0.024725480000000 ] - [ -0.558867550000000, 0.115418420000000, -1.217858000000000 ]- # 6 (O) - [ -2.591078800000000, 0.136591880000000, -0.527236830000000 ] - [ 0.216807650000000, -1.455044640000000, -0.024725480000000 ] - [ -0.558867550000000, -0.115418420000000, -1.217858000000000 ]- # 7 (O) - [ -2.591078800000000, -0.136591880000000, -0.527236830000000 ] - [ -0.216807650000000, -1.455044640000000, 0.024725480000000 ] - [ -0.558867550000000, 0.115418420000000, -1.217858000000000 ]- # 8 (O) - [ -2.591078800000000, 0.136591880000000, -0.527236830000000 ] - [ 0.216807650000000, -1.455044640000000, -0.024725480000000 ] - [ -0.558867550000000, -0.115418420000000, -1.217858000000000 ]- # 9 (O) - [ -2.021062600000000, -0.128226220000000, 0.526503500000000 ] - [ -0.192494700000000, -1.486251300000000, 0.252999360000000 ] - [ 0.535599750000000, 0.316200810000000, -1.596535420000000 ]- # 10 (O) - [ -2.021062600000000, 0.128226220000000, 0.526503500000000 ] - [ 0.192494700000000, -1.486251300000000, -0.252999360000000 ] - [ 0.535599750000000, -0.316200810000000, -1.596535420000000 ]- # 11 (O) - [ -1.580764510000000, -0.284553280000000, 0.192841420000000 ] - [ -0.493581560000000, -1.855093260000000, -0.444091230000000 ] - [ 0.184983590000000, -0.418971370000000, -1.557983920000000 ]- # 12 (O) - [ -1.580764510000000, 0.284553280000000, 0.192841420000000 ] - [ 0.493581560000000, -1.855093260000000, 0.444091230000000 ] - [ 0.184983590000000, 0.418971370000000, -1.557983920000000 ]- # 13 (O) - [ -1.580764510000000, -0.284553280000000, 0.192841420000000 ] - [ -0.493581560000000, -1.855093260000000, -0.444091230000000 ] - [ 0.184983590000000, -0.418971370000000, -1.557983920000000 ]- # 14 (O) - [ -1.580764510000000, 0.284553280000000, 0.192841420000000 ] - [ 0.493581560000000, -1.855093260000000, 0.444091230000000 ] - [ 0.184983590000000, 0.418971370000000, -1.557983920000000 ]- # 15 (O) - [ -2.021062600000000, 0.128226220000000, 0.526503500000000 ] - [ 0.192494700000000, -1.486251300000000, -0.252999360000000 ] - [ 0.535599750000000, -0.316200810000000, -1.596535420000000 ]- # 16 (O) - [ -2.021062600000000, -0.128226220000000, 0.526503500000000 ] - [ -0.192494700000000, -1.486251300000000, 0.252999360000000 ] - [ 0.535599750000000, 0.316200810000000, -1.596535420000000 ]- # 17 (Zn) - [ 2.263287450000000, -0.104820300000000, -0.182005050000000 ] - [ 0.348317110000000, 2.315318620000000, -0.040157690000000 ] - [ -0.050442480000000, -0.103546790000000, 2.006102480000000 ]- # 18 (Zn) - [ 2.263287450000000, 0.104820300000000, -0.182005050000000 ] - [ -0.348317110000000, 2.315318620000000, 0.040157690000000 ] - [ -0.050442480000000, 0.103546790000000, 2.006102480000000 ]- # 19 (Zn) - [ 2.263287450000000, -0.104820300000000, -0.182005050000000 ] - [ 0.348317110000000, 2.315318620000000, -0.040157690000000 ] - [ -0.050442480000000, -0.103546790000000, 2.006102480000000 ]- # 20 (Zn) - [ 2.263287450000000, 0.104820300000000, -0.182005050000000 ] - [ -0.348317110000000, 2.315318620000000, 0.040157690000000 ] - [ -0.050442480000000, 0.103546790000000, 2.006102480000000 ]- # 21 (Zn) - [ 2.474478180000000, -0.230100290000000, 0.163100120000000 ] - [ 0.133558140000000, 2.711592900000000, 0.402243790000000 ] - [ -0.244242640000000, -0.316558020000000, 2.421751560000000 ]- # 22 (Zn) - [ 2.474478180000000, 0.230100290000000, 0.163100120000000 ] - [ -0.133558140000000, 2.711592900000000, -0.402243790000000 ] - [ -0.244242640000000, 0.316558020000000, 2.421751560000000 ]- # 23 (As) - [ 3.774416150000000, 0.097631120000000, -0.059443990000000 ] - [ 0.100831860000000, 3.066119480000000, -0.167558920000000 ] - [ 0.109256350000000, -0.087606090000000, 3.405824640000000 ]- # 24 (As) - [ 3.774416150000000, -0.097631120000000, -0.059443990000000 ] - [ -0.100831860000000, 3.066119480000000, 0.167558920000000 ] - [ 0.109256350000000, 0.087606090000000, 3.405824640000000 ]- # 25 (As) - [ 3.774416150000000, 0.097631120000000, -0.059443990000000 ] - [ 0.100831860000000, 3.066119480000000, -0.167558920000000 ] - [ 0.109256350000000, -0.087606090000000, 3.405824640000000 ]- # 26 (As) - 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