# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a5f1e027-114a-4dab-a11a-3317abe24d28/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 Rb2Li14Pb3O14 / Immm (71) / materials id 504810](https://mdr.nims.go.jp/datasets/b6f84a9a-2a45-4352-9774-c03878c09603) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.643150025000000, 3.982351255000000, 6.415517355000000 ] # a - [ 3.643150025000000, -3.982351255000000, 6.415517355000000 ] # b - [ 3.643150025000000, 3.982351255000000, -6.415517355000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.728217050000000, 0.728217050000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.271782950000000, 0.271782950000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.765575530000000, 0.265575530000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.234424470000000, 0.734424470000000 ] mass: 85.467800 - symbol: Li # 6 coordinates: [ 0.158268880000000, 0.500000000000000, 0.658268880000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.841731120000000, 0.500000000000000, 0.341731120000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.123064910000000, 0.768715690000000, 0.354349220000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.876935090000000, 0.231284310000000, 0.645650780000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.585633530000000, 0.231284310000000, 0.354349220000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.414366470000000, 0.768715690000000, 0.645650780000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.022047040000000, 0.137466730000000, 0.428445210000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.977952960000000, 0.406398170000000, 0.115419690000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.290978480000000, 0.862533270000000, 0.884580310000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.709021520000000, 0.593601830000000, 0.571554790000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.977952960000000, 0.862533270000000, 0.571554790000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.022047040000000, 0.593601830000000, 0.884580310000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.709021520000000, 0.137466730000000, 0.115419690000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.290978480000000, 0.406398170000000, 0.428445210000000 ] mass: 6.941000 - symbol: O # 20 coordinates: [ 0.749464300000000, 0.457510570000000, 0.708046270000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.250535700000000, 0.958581970000000, 0.708046270000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.250535700000000, 0.542489430000000, 0.291953730000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.749464300000000, 0.041418030000000, 0.291953730000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.295596320000000, 0.295596320000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.704403680000000, 0.704403680000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.060032690000000, 0.872824070000000, 0.187208620000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.939967310000000, 0.127175930000000, 0.812791380000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.314384550000000, 0.127175930000000, 0.187208620000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.685615450000000, 0.872824070000000, 0.812791380000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.847359680000000, 0.628840120000000, 0.218519560000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.152640320000000, 0.371159880000000, 0.781480440000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.589679440000000, 0.371159880000000, 0.218519560000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.410320560000000, 0.628840120000000, 0.781480440000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.125553967488988, 0.077936037319004 ] # a* - [ 0.137243867688375, 0.000000000000000, 0.077936037319004 ] # b* - [ 0.137243867688375, 0.125553967488988, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.286300050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.964702510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.831034710000001 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.728217050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.771782950000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.228217050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.271782950000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 3 - symbol: Rb # 7 coordinates: [ 0.265575530000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.734424470000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 8 - symbol: Rb # 9 coordinates: [ 0.765575530000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 10 coordinates: [ 0.234424470000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 8 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.658268880000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.341731120000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.354349220000000, 0.768715690000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.145650780000000, 0.731284310000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.854349220000000, 0.731284310000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.645650780000000, 0.768715690000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.271932450000000, 0.156512760000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.771932450000000, 0.343487240000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.228067550000000, 0.656512760000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.728067550000000, 0.843487240000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.228067550000000, 0.343487240000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.728067550000000, 0.156512760000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.271932450000000, 0.843487240000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.771932450000000, 0.656512760000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.500000000000000, 0.158268880000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.841731120000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 27 coordinates: [ 0.500000000000000, 0.854349220000000, 0.268715690000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.645650780000000, 0.231284310000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.354349220000000, 0.231284310000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.145650780000000, 0.268715690000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 31 coordinates: [ 0.771932450000000, 0.656512760000000, 0.365534280000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 32 coordinates: [ 0.271932450000000, 0.843487240000000, 0.134465720000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 33 coordinates: [ 0.728067550000000, 0.156512760000000, 0.134465720000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.228067550000000, 0.343487240000000, 0.365534280000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 35 coordinates: [ 0.728067550000000, 0.843487240000000, 0.134465720000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 36 coordinates: [ 0.228067550000000, 0.656512760000000, 0.365534280000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 37 coordinates: [ 0.771932450000000, 0.343487240000000, 0.365534280000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 38 coordinates: [ 0.271932450000000, 0.156512760000000, 0.134465720000000 ] mass: 6.941000 reduced_to: 24 - symbol: O # 39 coordinates: [ 0.708046270000000, 0.000000000000000, 0.749464300000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.208046270000000, 0.500000000000000, 0.750535700000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.791953730000000, 0.500000000000000, 0.750535700000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.291953730000000, 0.000000000000000, 0.749464300000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.795596320000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.204403680000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.187208620000000, 0.872824070000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.312791380000000, 0.627175930000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.687208620000000, 0.627175930000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.000000000000000, 0.812791380000000, 0.872824070000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.218519560000000, 0.628840120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.281480440000000, 0.871159880000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.500000000000000, 0.718519560000000, 0.871159880000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.781480440000000, 0.628840120000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.208046270000000, 0.500000000000000, 0.249464300000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 54 coordinates: [ 0.708046270000000, 0.000000000000000, 0.250535700000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 55 coordinates: [ 0.291953730000000, 0.000000000000000, 0.250535700000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 56 coordinates: [ 0.791953730000000, 0.500000000000000, 0.249464300000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 57 coordinates: [ 0.295596320000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 58 coordinates: [ 0.704403680000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.687208620000000, 0.372824070000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.812791380000000, 0.127175930000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.187208620000000, 0.127175930000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.312791380000000, 0.372824070000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 63 coordinates: [ 0.500000000000000, 0.718519560000000, 0.128840120000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.781480440000000, 0.371159880000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.218519560000000, 0.371159880000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.281480440000000, 0.128840120000000 ] mass: 15.999400 reduced_to: 52supercell: lattice: - [ 14.572600100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.964702510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.831034710000001 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.728217050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.728217050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.771782950000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.771782950000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.228217050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.228217050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.271782950000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.271782950000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Rb # 13 coordinates: [ 0.132787765000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.632787765000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.367212235000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.867212235000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 17 coordinates: [ 0.382787765000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.882787765000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 19 coordinates: [ 0.117212235000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 20 coordinates: [ 0.617212235000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.658268880000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.658268880000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.341731120000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.341731120000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.354349220000000, 0.768715690000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.354349220000000, 0.768715690000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.145650780000000, 0.731284310000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.145650780000000, 0.731284310000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.854349220000000, 0.731284310000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.854349220000000, 0.731284310000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.645650780000000, 0.768715690000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.645650780000000, 0.768715690000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.135966225000000, 0.156512760000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.635966225000000, 0.156512760000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.385966225000000, 0.343487240000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.885966225000000, 0.343487240000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 37 coordinates: [ 0.114033775000000, 0.656512760000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.614033775000000, 0.656512760000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.364033775000000, 0.843487240000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.864033775000000, 0.843487240000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 41 coordinates: [ 0.114033775000000, 0.343487240000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.614033775000000, 0.343487240000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.364033775000000, 0.156512760000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.864033775000000, 0.156512760000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.135966225000000, 0.843487240000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.635966225000000, 0.843487240000000, 0.865534280000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.385966225000000, 0.656512760000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 48 coordinates: [ 0.885966225000000, 0.656512760000000, 0.634465720000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 49 coordinates: [ 0.250000000000000, 0.158268880000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 50 coordinates: [ 0.750000000000000, 0.158268880000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 51 coordinates: [ 0.250000000000000, 0.841731120000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.841731120000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 53 coordinates: [ 0.250000000000000, 0.854349220000000, 0.268715690000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 54 coordinates: [ 0.750000000000000, 0.854349220000000, 0.268715690000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 55 coordinates: [ 0.000000000000000, 0.645650780000000, 0.231284310000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 56 coordinates: [ 0.500000000000000, 0.645650780000000, 0.231284310000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 57 coordinates: [ 0.000000000000000, 0.354349220000000, 0.231284310000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 58 coordinates: [ 0.500000000000000, 0.354349220000000, 0.231284310000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 59 coordinates: [ 0.250000000000000, 0.145650780000000, 0.268715690000000 ] mass: 6.941000 reduced_to: 31 - 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