# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3ae12c9-eb97-463a-930f-e8deeb549d59/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 Ga2Pb2S5 / Pbca (61) / materials id 557672](https://mdr.nims.go.jp/datasets/4583f4ad-0611-425b-842a-5a642c3360de) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.027668179999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.324873020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.877490990000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.266816660000000, 0.527646330000000, 0.038944200000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.436072210000000, 0.045937850000000, 0.300874230000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.266816660000000, 0.972353670000000, 0.538944200000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.563927790000000, 0.545937850000000, 0.199125770000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.936072210000000, 0.045937850000000, 0.199125770000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.563927790000000, 0.954062150000000, 0.699125770000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.233183340000000, 0.027646330000000, 0.038944200000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.063927790000000, 0.954062150000000, 0.800874230000000 ] mass: 69.723000 - symbol: Ga # 9 coordinates: [ 0.936072210000000, 0.454062150000000, 0.699125770000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.766816660000000, 0.972353670000000, 0.961055800000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.436072210000000, 0.454062150000000, 0.800874230000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.733183340000000, 0.027646330000000, 0.461055800000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.233183340000000, 0.472353670000000, 0.538944200000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.063927790000000, 0.545937850000000, 0.300874230000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.733183340000000, 0.472353670000000, 0.961055800000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.766816660000000, 0.527646330000000, 0.461055800000000 ] mass: 69.723000 - symbol: Pb # 17 coordinates: [ 0.238040210000000, 0.810278190000000, 0.254926040000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.492937440000000, 0.702822330000000, 0.477984110000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.007062560000000, 0.202822330000000, 0.477984110000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.261959790000000, 0.310278190000000, 0.254926040000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.507062560000000, 0.297177670000000, 0.522015890000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.738040210000000, 0.689721810000000, 0.745073960000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.761959790000000, 0.310278190000000, 0.245073960000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.992937440000000, 0.702822330000000, 0.022015890000000 ] mass: 207.200000 - symbol: Pb # 25 coordinates: [ 0.492937440000000, 0.797177670000000, 0.977984110000000 ] mass: 207.200000 - symbol: Pb # 26 coordinates: [ 0.261959790000000, 0.189721810000000, 0.754926040000000 ] mass: 207.200000 - symbol: Pb # 27 coordinates: [ 0.007062560000000, 0.297177670000000, 0.977984110000000 ] mass: 207.200000 - symbol: Pb # 28 coordinates: [ 0.761959790000000, 0.189721810000000, 0.745073960000000 ] mass: 207.200000 - symbol: Pb # 29 coordinates: [ 0.507062560000000, 0.202822330000000, 0.022015890000000 ] mass: 207.200000 - symbol: Pb # 30 coordinates: [ 0.992937440000000, 0.797177670000000, 0.522015890000000 ] mass: 207.200000 - symbol: Pb # 31 coordinates: [ 0.738040210000000, 0.810278190000000, 0.245073960000000 ] mass: 207.200000 - symbol: Pb # 32 coordinates: [ 0.238040210000000, 0.689721810000000, 0.754926040000000 ] mass: 207.200000 - symbol: S # 33 coordinates: [ 0.739675020000000, 0.464463940000000, 0.639424350000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.239675020000000, 0.464463940000000, 0.860575650000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.006197720000000, 0.719138630000000, 0.290108460000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.588247280000000, 0.026171240000000, 0.877571550000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.072508260000000, 0.567484000000000, 0.611837620000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.427491740000000, 0.067484000000000, 0.611837620000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.260324980000000, 0.535536060000000, 0.360575650000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.993802280000000, 0.219138630000000, 0.209891540000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.239675020000000, 0.035536060000000, 0.360575650000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.993802280000000, 0.280861370000000, 0.709891540000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.755530940000000, 0.791083140000000, 0.974975890000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.744469060000000, 0.291083140000000, 0.974975890000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.572508260000000, 0.932516000000000, 0.388162380000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.088247280000000, 0.026171240000000, 0.622428450000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.255530940000000, 0.708916860000000, 0.025024110000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.760324980000000, 0.535536060000000, 0.139424350000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.911752720000000, 0.973828760000000, 0.377571550000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.244469060000000, 0.291083140000000, 0.525024110000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.506197720000000, 0.780861370000000, 0.709891540000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.739675020000000, 0.035536060000000, 0.139424350000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.411752720000000, 0.973828760000000, 0.122428450000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.255530940000000, 0.791083140000000, 0.525024110000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.244469060000000, 0.208916860000000, 0.025024110000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.572508260000000, 0.567484000000000, 0.888162380000000 ] mass: 32.065000 - symbol: S # 57 coordinates: [ 0.927491740000000, 0.432516000000000, 0.388162380000000 ] mass: 32.065000 - symbol: S # 58 coordinates: [ 0.911752720000000, 0.526171240000000, 0.877571550000000 ] mass: 32.065000 - symbol: S # 59 coordinates: [ 0.927491740000000, 0.067484000000000, 0.888162380000000 ] mass: 32.065000 - symbol: S # 60 coordinates: [ 0.072508260000000, 0.932516000000000, 0.111837620000000 ] mass: 32.065000 - symbol: S # 61 coordinates: [ 0.260324980000000, 0.964463940000000, 0.860575650000000 ] mass: 32.065000 - symbol: S # 62 coordinates: [ 0.427491740000000, 0.432516000000000, 0.111837620000000 ] mass: 32.065000 - symbol: S # 63 coordinates: [ 0.744469060000000, 0.208916860000000, 0.474975890000000 ] mass: 32.065000 - symbol: S # 64 coordinates: [ 0.411752720000000, 0.526171240000000, 0.622428450000000 ] mass: 32.065000 - symbol: S # 65 coordinates: [ 0.760324980000000, 0.964463940000000, 0.639424350000000 ] mass: 32.065000 - symbol: S # 66 coordinates: [ 0.506197720000000, 0.719138630000000, 0.209891540000000 ] mass: 32.065000 - symbol: S # 67 coordinates: [ 0.006197720000000, 0.780861370000000, 0.790108460000000 ] mass: 32.065000 - symbol: S # 68 coordinates: [ 0.088247280000000, 0.473828760000000, 0.122428450000000 ] mass: 32.065000 - symbol: S # 69 coordinates: [ 0.493802280000000, 0.280861370000000, 0.790108460000000 ] mass: 32.065000 - symbol: S # 70 coordinates: [ 0.588247280000000, 0.473828760000000, 0.377571550000000 ] mass: 32.065000 - symbol: S # 71 coordinates: [ 0.493802280000000, 0.219138630000000, 0.290108460000000 ] mass: 32.065000 - symbol: S # 72 coordinates: [ 0.755530940000000, 0.708916860000000, 0.474975890000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.090681001974073, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.081136738559275, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.084192865382254 ] # c*unit_cell: lattice: - [ 11.027668179999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.324873020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.877490990000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.266816660000000, 0.527646330000000, 0.038944200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.436072210000000, 0.045937850000000, 0.300874230000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.266816660000000, 0.972353670000000, 0.538944200000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.563927790000000, 0.545937850000000, 0.199125770000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.936072210000000, 0.045937850000000, 0.199125770000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.563927790000000, 0.954062150000000, 0.699125770000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.233183340000000, 0.027646330000000, 0.038944200000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.063927790000000, 0.954062150000000, 0.800874230000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.936072210000000, 0.454062150000000, 0.699125770000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.766816660000000, 0.972353670000000, 0.961055800000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.436072210000000, 0.454062150000000, 0.800874230000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.733183340000000, 0.027646330000000, 0.461055800000000 ] mass: 69.723000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.233183340000000, 0.472353670000000, 0.538944200000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.063927790000000, 0.545937850000000, 0.300874230000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.733183340000000, 0.472353670000000, 0.961055800000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.766816660000000, 0.527646330000000, 0.461055800000000 ] mass: 69.723000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.238040210000000, 0.810278190000000, 0.254926040000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.492937440000000, 0.702822330000000, 0.477984110000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.007062560000000, 0.202822330000000, 0.477984110000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.261959790000000, 0.310278190000000, 0.254926040000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.507062560000000, 0.297177670000000, 0.522015890000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.738040210000000, 0.689721810000000, 0.745073960000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.761959790000000, 0.310278190000000, 0.245073960000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.992937440000000, 0.702822330000000, 0.022015890000000 ] mass: 207.200000 reduced_to: 24 - symbol: Pb # 25 coordinates: [ 0.492937440000000, 0.797177670000000, 0.977984110000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.261959790000000, 0.189721810000000, 0.754926040000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.007062560000000, 0.297177670000000, 0.977984110000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.761959790000000, 0.189721810000000, 0.745073960000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 29 coordinates: [ 0.507062560000000, 0.202822330000000, 0.022015890000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.992937440000000, 0.797177670000000, 0.522015890000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 31 coordinates: [ 0.738040210000000, 0.810278190000000, 0.245073960000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.238040210000000, 0.689721810000000, 0.754926040000000 ] mass: 207.200000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.739675020000000, 0.464463940000000, 0.639424350000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.239675020000000, 0.464463940000000, 0.860575650000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.006197720000000, 0.719138630000000, 0.290108460000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.588247280000000, 0.026171240000000, 0.877571550000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.072508260000000, 0.567484000000000, 0.611837620000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.427491740000000, 0.067484000000000, 0.611837620000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.260324980000000, 0.535536060000000, 0.360575650000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.993802280000000, 0.219138630000000, 0.209891540000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.239675020000000, 0.035536060000000, 0.360575650000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.993802280000000, 0.280861370000000, 0.709891540000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.755530940000000, 0.791083140000000, 0.974975890000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.744469060000000, 0.291083140000000, 0.974975890000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.572508260000000, 0.932516000000000, 0.388162380000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.088247280000000, 0.026171240000000, 0.622428450000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.255530940000000, 0.708916860000000, 0.025024110000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.760324980000000, 0.535536060000000, 0.139424350000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.911752720000000, 0.973828760000000, 0.377571550000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.244469060000000, 0.291083140000000, 0.525024110000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.506197720000000, 0.780861370000000, 0.709891540000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.739675020000000, 0.035536060000000, 0.139424350000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.411752720000000, 0.973828760000000, 0.122428450000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.255530940000000, 0.791083140000000, 0.525024110000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.244469060000000, 0.208916860000000, 0.025024110000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.572508260000000, 0.567484000000000, 0.888162380000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.927491740000000, 0.432516000000000, 0.388162380000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.911752720000000, 0.526171240000000, 0.877571550000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.927491740000000, 0.067484000000000, 0.888162380000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.072508260000000, 0.932516000000000, 0.111837620000000 ] mass: 32.065000 reduced_to: 60 - symbol: S # 61 coordinates: [ 0.260324980000000, 0.964463940000000, 0.860575650000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.427491740000000, 0.432516000000000, 0.111837620000000 ] mass: 32.065000 reduced_to: 62 - symbol: S # 63 coordinates: [ 0.744469060000000, 0.208916860000000, 0.474975890000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.411752720000000, 0.526171240000000, 0.622428450000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.760324980000000, 0.964463940000000, 0.639424350000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.506197720000000, 0.719138630000000, 0.209891540000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.006197720000000, 0.780861370000000, 0.790108460000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.088247280000000, 0.473828760000000, 0.122428450000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 69 coordinates: [ 0.493802280000000, 0.280861370000000, 0.790108460000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.588247280000000, 0.473828760000000, 0.377571550000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.493802280000000, 0.219138630000000, 0.290108460000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.755530940000000, 0.708916860000000, 0.474975890000000 ] mass: 32.065000 reduced_to: 72supercell: lattice: - [ 22.055336359999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.324873020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.877490990000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.133408330000000, 0.527646330000000, 0.038944200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.633408330000000, 0.527646330000000, 0.038944200000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.218036105000000, 0.045937850000000, 0.300874230000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.718036105000000, 0.045937850000000, 0.300874230000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 5 coordinates: [ 0.133408330000000, 0.972353670000000, 0.538944200000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.633408330000000, 0.972353670000000, 0.538944200000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.281963895000000, 0.545937850000000, 0.199125770000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.781963895000000, 0.545937850000000, 0.199125770000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 9 coordinates: [ 0.468036105000000, 0.045937850000000, 0.199125770000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.968036105000000, 0.045937850000000, 0.199125770000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.281963895000000, 0.954062150000000, 0.699125770000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.781963895000000, 0.954062150000000, 0.699125770000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 13 coordinates: [ 0.116591670000000, 0.027646330000000, 0.038944200000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.616591670000000, 0.027646330000000, 0.038944200000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.031963895000000, 0.954062150000000, 0.800874230000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.531963895000000, 0.954062150000000, 0.800874230000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 17 coordinates: [ 0.468036105000000, 0.454062150000000, 0.699125770000000 ] mass: 69.723000 reduced_to: 17 - 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