# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1ddbdf8-f8ef-4f37-8c21-b431f4155c71/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 Sr3(SiAs2)2 / C2/c (15) / materials id 11677](https://mdr.nims.go.jp/datasets/5f6ce62f-5ec4-45ce-b088-0abf50d41376) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.559489095000000, -8.405335590000000, -0.001012385000000 ] # a - [ 4.559489095000000, 8.405335590000000, -0.001012385000000 ] # b - [ -3.931331760000000, 0.000000000000000, 6.180783080000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.168393340000000, 0.526312500000000, 0.654603990000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.473687500000000, 0.831606660000000, 0.845396010000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.831606660000000, 0.473687500000000, 0.345396010000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.526312500000000, 0.168393340000000, 0.154603990000000 ] mass: 28.085500 - symbol: As # 5 coordinates: [ 0.951178970000000, 0.557445510000000, 0.721358850000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.442554490000000, 0.048821030000000, 0.778641150000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.679142700000000, 0.810294020000000, 0.751763860000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.189705980000000, 0.320857300000000, 0.748236140000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.320857300000000, 0.189705980000000, 0.248236140000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.810294020000000, 0.679142700000000, 0.251763860000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.557445510000000, 0.951178970000000, 0.221358850000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.048821030000000, 0.442554490000000, 0.278641150000000 ] mass: 74.921600 - symbol: Sr # 13 coordinates: [ 0.941661130000000, 0.058338870000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.058338870000000, 0.941661130000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.566164320000000, 0.433835680000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.433835680000000, 0.566164320000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.814238350000000, 0.185761650000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.185761650000000, 0.814238350000000, 0.250000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.109676898957858, -0.059486024638310, 0.069760784455703 ] # a* - [ 0.109676898957858, 0.059486024638310, 0.069760784455703 ] # b* - [ 0.000035929184349, 0.000000000000000, 0.161814649794107 ] # c*unit_cell: lattice: - [ 9.118978190000000, 0.000000000000000, -0.002024770000000 ] # a - [ 0.000000000000000, 16.810671180000000, 0.000000000000000 ] # b - [ -3.931331760000000, 0.000000000000000, 6.180783080000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.847352920000000, 0.678959580000000, 0.654603990000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.152647080000000, 0.678959580000000, 0.845396010000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.652647080000000, 0.821040420000000, 0.345396010000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.347352920000000, 0.821040420000000, 0.154603990000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.347352920000000, 0.178959580000000, 0.654603990000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.652647080000000, 0.178959580000000, 0.845396010000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 7 coordinates: [ 0.152647080000000, 0.321040420000000, 0.345396010000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 8 coordinates: [ 0.847352920000000, 0.321040420000000, 0.154603990000000 ] mass: 28.085500 reduced_to: 4 - symbol: As # 9 coordinates: [ 0.754312240000000, 0.803133270000000, 0.721358850000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.245687760000000, 0.803133270000000, 0.778641150000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.244718360000000, 0.565575660000000, 0.751763860000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.755281640000000, 0.565575660000000, 0.748236140000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.255281640000000, 0.934424340000000, 0.248236140000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.744718360000000, 0.934424340000000, 0.251763860000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.254312240000000, 0.696866730000000, 0.221358850000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.745687760000000, 0.696866730000000, 0.278641150000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.254312240000000, 0.303133270000000, 0.721358850000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 18 coordinates: [ 0.745687760000000, 0.303133270000000, 0.778641150000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 19 coordinates: [ 0.744718360000000, 0.065575660000000, 0.751763860000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 20 coordinates: [ 0.255281640000000, 0.065575660000000, 0.748236140000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 21 coordinates: [ 0.755281640000000, 0.434424340000000, 0.248236140000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 22 coordinates: [ 0.244718360000000, 0.434424340000000, 0.251763860000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 23 coordinates: [ 0.754312240000000, 0.196866730000000, 0.221358850000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 24 coordinates: [ 0.245687760000000, 0.196866730000000, 0.278641150000000 ] mass: 74.921600 reduced_to: 16 - symbol: Sr # 25 coordinates: [ 0.500000000000000, 0.558338870000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.000000000000000, 0.941661130000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.500000000000000, 0.933835680000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.000000000000000, 0.566164320000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 29 coordinates: [ 0.500000000000000, 0.685761650000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.000000000000000, 0.814238350000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 31 coordinates: [ 0.000000000000000, 0.058338870000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 32 coordinates: [ 0.500000000000000, 0.441661130000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.433835680000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.066164320000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 35 coordinates: [ 0.000000000000000, 0.185761650000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.314238350000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 30supercell: lattice: - [ 18.237956380000000, 0.000000000000000, -0.004049540000000 ] # a - [ 0.000000000000000, 16.810671180000000, 0.000000000000000 ] # b - [ -7.862663520000000, 0.000000000000000, 12.361566160000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.423676460000000, 0.678959580000000, 0.327301995000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.923676460000000, 0.678959580000000, 0.327301995000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.423676460000000, 0.678959580000000, 0.827301995000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.923676460000000, 0.678959580000000, 0.827301995000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.076323540000000, 0.678959580000000, 0.422698005000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.576323540000000, 0.678959580000000, 0.422698005000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.076323540000000, 0.678959580000000, 0.922698005000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.576323540000000, 0.678959580000000, 0.922698005000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.326323540000000, 0.821040420000000, 0.172698005000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.826323540000000, 0.821040420000000, 0.172698005000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.326323540000000, 0.821040420000000, 0.672698005000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.826323540000000, 0.821040420000000, 0.672698005000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.173676460000000, 0.821040420000000, 0.077301995000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.673676460000000, 0.821040420000000, 0.077301995000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.173676460000000, 0.821040420000000, 0.577301995000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.673676460000000, 0.821040420000000, 0.577301995000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.173676460000000, 0.178959580000000, 0.327301995000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.673676460000000, 0.178959580000000, 0.327301995000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.173676460000000, 0.178959580000000, 0.827301995000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.673676460000000, 0.178959580000000, 0.827301995000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.326323540000000, 0.178959580000000, 0.422698005000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 22 coordinates: [ 0.826323540000000, 0.178959580000000, 0.422698005000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 23 coordinates: [ 0.326323540000000, 0.178959580000000, 0.922698005000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 24 coordinates: [ 0.826323540000000, 0.178959580000000, 0.922698005000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 25 coordinates: [ 0.076323540000000, 0.321040420000000, 0.172698005000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.576323540000000, 0.321040420000000, 0.172698005000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 27 coordinates: [ 0.076323540000000, 0.321040420000000, 0.672698005000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 28 coordinates: [ 0.576323540000000, 0.321040420000000, 0.672698005000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 29 coordinates: [ 0.423676460000000, 0.321040420000000, 0.077301995000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 30 coordinates: [ 0.923676460000000, 0.321040420000000, 0.077301995000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 31 coordinates: [ 0.423676460000000, 0.321040420000000, 0.577301995000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 32 coordinates: [ 0.923676460000000, 0.321040420000000, 0.577301995000000 ] mass: 28.085500 reduced_to: 13 - symbol: As # 33 coordinates: [ 0.377156120000000, 0.803133270000000, 0.360679425000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.877156120000000, 0.803133270000000, 0.360679425000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.377156120000000, 0.803133270000000, 0.860679425000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.877156120000000, 0.803133270000000, 0.860679425000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.122843880000000, 0.803133270000000, 0.389320575000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.622843880000000, 0.803133270000000, 0.389320575000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.122843880000000, 0.803133270000000, 0.889320575000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.622843880000000, 0.803133270000000, 0.889320575000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.122359180000000, 0.565575660000000, 0.375881930000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.622359180000000, 0.565575660000000, 0.375881930000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.122359180000000, 0.565575660000000, 0.875881930000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 44 coordinates: [ 0.622359180000000, 0.565575660000000, 0.875881930000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 45 coordinates: [ 0.377640820000000, 0.565575660000000, 0.374118070000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.877640820000000, 0.565575660000000, 0.374118070000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 47 coordinates: [ 0.377640820000000, 0.565575660000000, 0.874118070000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 48 coordinates: [ 0.877640820000000, 0.565575660000000, 0.874118070000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 49 coordinates: [ 0.127640820000000, 0.934424340000000, 0.124118070000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.627640820000000, 0.934424340000000, 0.124118070000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.127640820000000, 0.934424340000000, 0.624118070000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.627640820000000, 0.934424340000000, 0.624118070000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.372359180000000, 0.934424340000000, 0.125881930000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.872359180000000, 0.934424340000000, 0.125881930000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 55 coordinates: [ 0.372359180000000, 0.934424340000000, 0.625881930000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 56 coordinates: [ 0.872359180000000, 0.934424340000000, 0.625881930000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 57 coordinates: [ 0.127156120000000, 0.696866730000000, 0.110679425000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.627156120000000, 0.696866730000000, 0.110679425000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.127156120000000, 0.696866730000000, 0.610679425000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.627156120000000, 0.696866730000000, 0.610679425000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.372843880000000, 0.696866730000000, 0.139320575000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.872843880000000, 0.696866730000000, 0.139320575000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.372843880000000, 0.696866730000000, 0.639320575000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.872843880000000, 0.696866730000000, 0.639320575000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.127156120000000, 0.303133270000000, 0.360679425000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 66 coordinates: [ 0.627156120000000, 0.303133270000000, 0.360679425000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 67 coordinates: [ 0.127156120000000, 0.303133270000000, 0.860679425000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 68 coordinates: [ 0.627156120000000, 0.303133270000000, 0.860679425000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 69 coordinates: [ 0.372843880000000, 0.303133270000000, 0.389320575000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 70 coordinates: [ 0.872843880000000, 0.303133270000000, 0.389320575000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 71 coordinates: [ 0.372843880000000, 0.303133270000000, 0.889320575000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 72 coordinates: [ 0.872843880000000, 0.303133270000000, 0.889320575000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 73 coordinates: [ 0.372359180000000, 0.065575660000000, 0.375881930000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 74 coordinates: [ 0.872359180000000, 0.065575660000000, 0.375881930000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 75 coordinates: [ 0.372359180000000, 0.065575660000000, 0.875881930000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 76 coordinates: [ 0.872359180000000, 0.065575660000000, 0.875881930000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 77 coordinates: [ 0.127640820000000, 0.065575660000000, 0.374118070000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 78 coordinates: [ 0.627640820000000, 0.065575660000000, 0.374118070000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 79 coordinates: [ 0.127640820000000, 0.065575660000000, 0.874118070000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 80 coordinates: [ 0.627640820000000, 0.065575660000000, 0.874118070000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 81 coordinates: [ 0.377640820000000, 0.434424340000000, 0.124118070000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 82 coordinates: [ 0.877640820000000, 0.434424340000000, 0.124118070000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 83 coordinates: [ 0.377640820000000, 0.434424340000000, 0.624118070000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 84 coordinates: [ 0.877640820000000, 0.434424340000000, 0.624118070000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 85 coordinates: [ 0.122359180000000, 0.434424340000000, 0.125881930000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 86 coordinates: [ 0.622359180000000, 0.434424340000000, 0.125881930000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 87 coordinates: [ 0.122359180000000, 0.434424340000000, 0.625881930000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 88 coordinates: [ 0.622359180000000, 0.434424340000000, 0.625881930000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 89 coordinates: [ 0.377156120000000, 0.196866730000000, 0.110679425000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 90 coordinates: [ 0.877156120000000, 0.196866730000000, 0.110679425000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 91 coordinates: [ 0.377156120000000, 0.196866730000000, 0.610679425000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 92 coordinates: [ 0.877156120000000, 0.196866730000000, 0.610679425000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 93 coordinates: [ 0.122843880000000, 0.196866730000000, 0.139320575000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 94 coordinates: [ 0.622843880000000, 0.196866730000000, 0.139320575000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 95 coordinates: [ 0.122843880000000, 0.196866730000000, 0.639320575000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 96 coordinates: [ 0.622843880000000, 0.196866730000000, 0.639320575000000 ] mass: 74.921600 reduced_to: 61 - symbol: Sr # 97 coordinates: [ 0.250000000000000, 0.558338870000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.750000000000000, 0.558338870000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.250000000000000, 0.558338870000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.750000000000000, 0.558338870000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.000000000000000, 0.941661130000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 102 coordinates: [ 0.500000000000000, 0.941661130000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 101 - 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