# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6289a9cc-2890-42a9-a84e-7beea445b2fc/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 Li5GeP3 / Cc (9) / materials id 674531](https://mdr.nims.go.jp/datasets/6ed0aec2-4869-4666-97af-551244d46b56) ## 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: "Cc" number: 9 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.434731055000000, -2.939144505000000, -0.027637510000000 ] # a - [ 6.434731055000000, 2.939144505000000, -0.027637510000000 ] # b - [ -2.756993220000000, 0.000000000000000, 8.074037390000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.105315450000000, 0.581843990000000, 0.424018940000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.072591210000000, 0.580202870000000, 0.910226450000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.751807710000000, 0.260161930000000, 0.750042740000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.757369920000000, 0.235813840000000, 0.255929150000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.580202870000000, 0.072591210000000, 0.410226450000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.448159250000000, 0.891550450000000, 0.065378190000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.581843990000000, 0.105315450000000, 0.924018940000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.235813840000000, 0.757369920000000, 0.755929150000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.891550450000000, 0.448159250000000, 0.565378190000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.260161930000000, 0.751807710000000, 0.250042740000000 ] mass: 6.941000 - symbol: Ge # 11 coordinates: [ 0.358897910000000, 0.978700810000000, 0.629773870000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.978700810000000, 0.358897910000000, 0.129773870000000 ] mass: 72.640000 - symbol: P # 13 coordinates: [ 0.998789640000000, 0.018074800000000, 0.005523150000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.341799200000000, 0.317754280000000, 0.659950650000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.018074800000000, 0.998789640000000, 0.505523150000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.690863760000000, 0.645548760000000, 0.304433800000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.317754280000000, 0.341799200000000, 0.159950650000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.645548760000000, 0.690863760000000, 0.804433800000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.077817452782653, -0.170117528807928, 0.026571859821353 ] # a* - [ 0.077817452782653, 0.170117528807928, 0.026571859821353 ] # b* - [ 0.000532739824098, 0.000000000000000, 0.124035685210403 ] # c*unit_cell: lattice: - [ 12.869462110000001, 0.000000000000000, -0.055275020000000 ] # a - [ 0.000000000000000, 5.878289010000000, 0.000000000000000 ] # b - [ -2.756993220000000, 0.000000000000000, 8.074037390000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.343579720000000, 0.238264270000000, 0.424018940000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.326397040000000, 0.253805830000000, 0.910226450000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.005984820000000, 0.254177110000000, 0.750042740000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.996591880000000, 0.239221960000000, 0.255929150000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.326397040000000, 0.746194170000000, 0.410226450000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.169854850000000, 0.721695600000000, 0.065378190000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.343579720000000, 0.761735730000000, 0.924018940000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.496591880000000, 0.260778040000000, 0.755929150000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.169854850000000, 0.278304400000000, 0.565378190000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.005984820000000, 0.745822890000000, 0.250042740000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.843579720000000, 0.738264270000000, 0.424018940000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.826397040000000, 0.753805830000000, 0.910226450000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 13 coordinates: [ 0.505984820000000, 0.754177110000000, 0.750042740000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 14 coordinates: [ 0.496591880000000, 0.739221960000000, 0.255929150000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 15 coordinates: [ 0.826397040000000, 0.246194170000000, 0.410226450000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.669854850000000, 0.221695600000000, 0.065378190000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 17 coordinates: [ 0.843579720000000, 0.261735730000000, 0.924018940000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 18 coordinates: [ 0.996591880000000, 0.760778040000000, 0.755929150000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 19 coordinates: [ 0.669854850000000, 0.778304400000000, 0.565378190000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 20 coordinates: [ 0.505984820000000, 0.245822890000000, 0.250042740000000 ] mass: 6.941000 reduced_to: 10 - symbol: Ge # 21 coordinates: [ 0.168799360000000, 0.809901450000000, 0.629773870000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 22 coordinates: [ 0.168799360000000, 0.190098550000000, 0.129773870000000 ] mass: 72.640000 reduced_to: 22 - symbol: Ge # 23 coordinates: [ 0.668799360000000, 0.309901450000000, 0.629773870000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 24 coordinates: [ 0.668799360000000, 0.690098550000000, 0.129773870000000 ] mass: 72.640000 reduced_to: 22 - symbol: P # 25 coordinates: [ 0.008432220000000, 0.009642580000000, 0.005523150000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.329776740000000, 0.987977540000000, 0.659950650000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.008432220000000, 0.990357420000000, 0.505523150000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.168206260000000, 0.477342500000000, 0.304433800000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.329776740000000, 0.012022460000000, 0.159950650000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.168206260000000, 0.522657500000000, 0.804433800000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.508432220000000, 0.509642580000000, 0.005523150000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.829776740000000, 0.487977540000000, 0.659950650000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 33 coordinates: [ 0.508432220000000, 0.490357420000000, 0.505523150000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 34 coordinates: [ 0.668206260000000, 0.977342500000000, 0.304433800000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 35 coordinates: [ 0.829776740000000, 0.512022460000000, 0.159950650000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 36 coordinates: [ 0.668206260000000, 0.022657500000000, 0.804433800000000 ] mass: 30.973762 reduced_to: 30supercell: lattice: - [ 12.869462110000001, 0.000000000000000, -0.055275020000000 ] # a - [ 0.000000000000000, 11.756578019999999, 0.000000000000000 ] # b - [ -5.513986440000000, 0.000000000000000, 16.148074780000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.343579720000000, 0.119132135000000, 0.212009470000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.343579720000000, 0.619132135000000, 0.212009470000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.343579720000000, 0.119132135000000, 0.712009470000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.343579720000000, 0.619132135000000, 0.712009470000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.326397040000000, 0.126902915000000, 0.455113225000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.326397040000000, 0.626902915000000, 0.455113225000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.326397040000000, 0.126902915000000, 0.955113225000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.326397040000000, 0.626902915000000, 0.955113225000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.005984820000000, 0.127088555000000, 0.375021370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.005984820000000, 0.627088555000000, 0.375021370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.005984820000000, 0.127088555000000, 0.875021370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.005984820000000, 0.627088555000000, 0.875021370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.996591880000000, 0.119610980000000, 0.127964575000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.996591880000000, 0.619610980000000, 0.127964575000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.996591880000000, 0.119610980000000, 0.627964575000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.996591880000000, 0.619610980000000, 0.627964575000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.326397040000000, 0.373097085000000, 0.205113225000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.326397040000000, 0.873097085000000, 0.205113225000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.326397040000000, 0.373097085000000, 0.705113225000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.326397040000000, 0.873097085000000, 0.705113225000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.169854850000000, 0.360847800000000, 0.032689095000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.169854850000000, 0.860847800000000, 0.032689095000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.169854850000000, 0.360847800000000, 0.532689095000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.169854850000000, 0.860847800000000, 0.532689095000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.343579720000000, 0.380867865000000, 0.462009470000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.343579720000000, 0.880867865000000, 0.462009470000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.343579720000000, 0.380867865000000, 0.962009470000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.343579720000000, 0.880867865000000, 0.962009470000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.496591880000000, 0.130389020000000, 0.377964575000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.496591880000000, 0.630389020000000, 0.377964575000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.496591880000000, 0.130389020000000, 0.877964575000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.496591880000000, 0.630389020000000, 0.877964575000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.169854850000000, 0.139152200000000, 0.282689095000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.169854850000000, 0.639152200000000, 0.282689095000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.169854850000000, 0.139152200000000, 0.782689095000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.169854850000000, 0.639152200000000, 0.782689095000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.005984820000000, 0.372911445000000, 0.125021370000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.005984820000000, 0.872911445000000, 0.125021370000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.005984820000000, 0.372911445000000, 0.625021370000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.005984820000000, 0.872911445000000, 0.625021370000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.843579720000000, 0.369132135000000, 0.212009470000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 42 coordinates: [ 0.843579720000000, 0.869132135000000, 0.212009470000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 43 coordinates: [ 0.843579720000000, 0.369132135000000, 0.712009470000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 44 coordinates: [ 0.843579720000000, 0.869132135000000, 0.712009470000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 45 coordinates: [ 0.826397040000000, 0.376902915000000, 0.455113225000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 46 coordinates: [ 0.826397040000000, 0.876902915000000, 0.455113225000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 47 coordinates: [ 0.826397040000000, 0.376902915000000, 0.955113225000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 48 coordinates: [ 0.826397040000000, 0.876902915000000, 0.955113225000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 49 coordinates: [ 0.505984820000000, 0.377088555000000, 0.375021370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 50 coordinates: [ 0.505984820000000, 0.877088555000000, 0.375021370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 51 coordinates: [ 0.505984820000000, 0.377088555000000, 0.875021370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 52 coordinates: [ 0.505984820000000, 0.877088555000000, 0.875021370000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 53 coordinates: [ 0.496591880000000, 0.369610980000000, 0.127964575000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 54 coordinates: [ 0.496591880000000, 0.869610980000000, 0.127964575000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 55 coordinates: [ 0.496591880000000, 0.369610980000000, 0.627964575000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 56 coordinates: [ 0.496591880000000, 0.869610980000000, 0.627964575000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 57 coordinates: [ 0.826397040000000, 0.123097085000000, 0.205113225000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 58 coordinates: [ 0.826397040000000, 0.623097085000000, 0.205113225000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 59 coordinates: [ 0.826397040000000, 0.123097085000000, 0.705113225000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 60 coordinates: [ 0.826397040000000, 0.623097085000000, 0.705113225000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 61 coordinates: [ 0.669854850000000, 0.110847800000000, 0.032689095000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 62 coordinates: [ 0.669854850000000, 0.610847800000000, 0.032689095000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 63 coordinates: [ 0.669854850000000, 0.110847800000000, 0.532689095000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 64 coordinates: [ 0.669854850000000, 0.610847800000000, 0.532689095000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 65 coordinates: [ 0.843579720000000, 0.130867865000000, 0.462009470000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 66 coordinates: [ 0.843579720000000, 0.630867865000000, 0.462009470000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 67 coordinates: [ 0.843579720000000, 0.130867865000000, 0.962009470000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 68 coordinates: [ 0.843579720000000, 0.630867865000000, 0.962009470000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 69 coordinates: [ 0.996591880000000, 0.380389020000000, 0.377964575000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 70 coordinates: [ 0.996591880000000, 0.880389020000000, 0.377964575000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 71 coordinates: [ 0.996591880000000, 0.380389020000000, 0.877964575000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 72 coordinates: [ 0.996591880000000, 0.880389020000000, 0.877964575000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 73 coordinates: [ 0.669854850000000, 0.389152200000000, 0.282689095000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 74 coordinates: [ 0.669854850000000, 0.889152200000000, 0.282689095000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 75 coordinates: [ 0.669854850000000, 0.389152200000000, 0.782689095000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 76 coordinates: [ 0.669854850000000, 0.889152200000000, 0.782689095000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 77 coordinates: [ 0.505984820000000, 0.122911445000000, 0.125021370000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 78 coordinates: [ 0.505984820000000, 0.622911445000000, 0.125021370000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 79 coordinates: [ 0.505984820000000, 0.122911445000000, 0.625021370000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 80 coordinates: [ 0.505984820000000, 0.622911445000000, 0.625021370000000 ] mass: 6.941000 reduced_to: 37 - symbol: Ge # 81 coordinates: [ 0.168799360000000, 0.404950725000000, 0.314886935000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.168799360000000, 0.904950725000000, 0.314886935000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 83 coordinates: [ 0.168799360000000, 0.404950725000000, 0.814886935000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 84 coordinates: [ 0.168799360000000, 0.904950725000000, 0.814886935000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 85 coordinates: [ 0.168799360000000, 0.095049275000000, 0.064886935000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 86 coordinates: [ 0.168799360000000, 0.595049275000000, 0.064886935000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 87 coordinates: [ 0.168799360000000, 0.095049275000000, 0.564886935000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 88 coordinates: [ 0.168799360000000, 0.595049275000000, 0.564886935000000 ] mass: 72.640000 reduced_to: 85 - symbol: Ge # 89 coordinates: [ 0.668799360000000, 0.154950725000000, 0.314886935000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 90 coordinates: [ 0.668799360000000, 0.654950725000000, 0.314886935000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 91 coordinates: [ 0.668799360000000, 0.154950725000000, 0.814886935000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 92 coordinates: [ 0.668799360000000, 0.654950725000000, 0.814886935000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 93 coordinates: [ 0.668799360000000, 0.345049275000000, 0.064886935000000 ] mass: 72.640000 reduced_to: 85 - 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