# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd2e487d-a59d-4298-827f-f50a49e5fa1d/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 RbNa3Li12Ti4O16 / I4/m (87) / materials id 774749](https://mdr.nims.go.jp/datasets/63175e89-3859-4823-856e-cee68045d14a) ## 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: "I4/m" number: 87 Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -5.595715525000000, 5.595715525000000, 3.247781775000000 ] # a - [ 5.595715525000000, -5.595715525000000, 3.247781775000000 ] # b - [ 5.595715525000000, 5.595715525000000, -3.247781775000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Li # 5 coordinates: [ 0.278965560000000, 0.082073990000000, 0.361039550000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.524117440000000, 0.848973550000000, 0.866098770000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.017125220000000, 0.341981330000000, 0.866098770000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.082073990000000, 0.721034440000000, 0.803108430000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.848973550000000, 0.982874780000000, 0.324856110000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.341981330000000, 0.475882560000000, 0.324856110000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.658018670000000, 0.524117440000000, 0.675143890000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.151026450000000, 0.017125220000000, 0.675143890000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.917926010000000, 0.278965560000000, 0.196891570000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.475882560000000, 0.151026450000000, 0.133901230000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.982874780000000, 0.658018670000000, 0.133901230000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.721034440000000, 0.917926010000000, 0.638960450000000 ] mass: 6.941000 - symbol: Ti # 17 coordinates: [ 0.222455050000000, 0.418727740000000, 0.641182790000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.581272260000000, 0.222455050000000, 0.803727310000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.418727740000000, 0.777544950000000, 0.196272690000000 ] mass: 47.867000 - symbol: Ti # 20 coordinates: [ 0.777544950000000, 0.581272260000000, 0.358817210000000 ] mass: 47.867000 - symbol: O # 21 coordinates: [ 0.091032650000000, 0.322603180000000, 0.413635830000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.545608450000000, 0.646997000000000, 0.725919550000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.078922550000000, 0.180311100000000, 0.725919550000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.168352990000000, 0.571838510000000, 0.740191500000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.677396820000000, 0.091032650000000, 0.768429470000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.428161490000000, 0.168352990000000, 0.596514480000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.646997000000000, 0.921077450000000, 0.101388550000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.180311100000000, 0.454391550000000, 0.101388550000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.353003000000000, 0.078922550000000, 0.898611450000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.819688900000000, 0.545608450000000, 0.898611450000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.571838510000000, 0.831647010000000, 0.403485520000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.322603180000000, 0.908967350000000, 0.231570530000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.831647010000000, 0.428161490000000, 0.259808500000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.921077450000000, 0.819688900000000, 0.274080450000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.454391550000000, 0.353003000000000, 0.274080450000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.908967350000000, 0.677396820000000, 0.586364170000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.089354077734322, 0.153951230297793 ] # a* - [ 0.089354077734322, 0.000000000000000, 0.153951230297793 ] # b* - [ 0.089354077734322, 0.089354077734322, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.191431050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.191431050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.495563550000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.082073990000000, 0.278965560000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.095477440000000, 0.770621330000000, 0.753496110000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.095477440000000, 0.770621330000000, 0.246503890000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.221034440000000, 0.582073990000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.729378670000000, 0.595477440000000, 0.253496110000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.729378670000000, 0.595477440000000, 0.746503890000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.270621330000000, 0.404522560000000, 0.253496110000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.270621330000000, 0.404522560000000, 0.746503890000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.778965560000000, 0.417926010000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.904522560000000, 0.229378670000000, 0.246503890000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.904522560000000, 0.229378670000000, 0.753496110000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.917926010000000, 0.721034440000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.582073990000000, 0.778965560000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.595477440000000, 0.270621330000000, 0.253496110000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.595477440000000, 0.270621330000000, 0.746503890000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.721034440000000, 0.082073990000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 25 coordinates: [ 0.229378670000000, 0.095477440000000, 0.753496110000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 26 coordinates: [ 0.229378670000000, 0.095477440000000, 0.246503890000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 27 coordinates: [ 0.770621330000000, 0.904522560000000, 0.753496110000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 28 coordinates: [ 0.770621330000000, 0.904522560000000, 0.246503890000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 29 coordinates: [ 0.278965560000000, 0.917926010000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 30 coordinates: [ 0.404522560000000, 0.729378670000000, 0.746503890000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 31 coordinates: [ 0.404522560000000, 0.729378670000000, 0.253496110000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.417926010000000, 0.221034440000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 20 - symbol: Ti # 33 coordinates: [ 0.918727740000000, 0.722455050000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.222455050000000, 0.581272260000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 34 - symbol: Ti # 35 coordinates: [ 0.777544950000000, 0.418727740000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 36 coordinates: [ 0.081272260000000, 0.277544950000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 36 - symbol: Ti # 37 coordinates: [ 0.418727740000000, 0.222455050000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 38 coordinates: [ 0.722455050000000, 0.081272260000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 34 - symbol: Ti # 39 coordinates: [ 0.277544950000000, 0.918727740000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 40 coordinates: [ 0.581272260000000, 0.777544950000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 36 - symbol: O # 41 coordinates: [ 0.822603180000000, 0.591032650000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.913654050000000, 0.812265500000000, 0.733342950000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.913654050000000, 0.812265500000000, 0.266657050000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.071838510000000, 0.668352990000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.091032650000000, 0.677396820000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.168352990000000, 0.428161490000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.687734500000000, 0.413654050000000, 0.233342950000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.687734500000000, 0.413654050000000, 0.766657050000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.312265500000000, 0.586345950000000, 0.766657050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.312265500000000, 0.586345950000000, 0.233342950000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.831647010000000, 0.571838510000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 51 - 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symbol: O # 61 coordinates: [ 0.591032650000000, 0.177396820000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 62 coordinates: [ 0.668352990000000, 0.928161490000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 63 coordinates: [ 0.187734500000000, 0.913654050000000, 0.733342950000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 64 coordinates: [ 0.187734500000000, 0.913654050000000, 0.266657050000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 65 coordinates: [ 0.812265500000000, 0.086345950000000, 0.266657050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 66 coordinates: [ 0.812265500000000, 0.086345950000000, 0.733342950000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 67 coordinates: [ 0.331647010000000, 0.071838510000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 68 coordinates: [ 0.408967350000000, 0.822603180000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 69 coordinates: [ 0.428161490000000, 0.831647010000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 70 coordinates: [ 0.586345950000000, 0.687734500000000, 0.233342950000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 71 coordinates: [ 0.586345950000000, 0.687734500000000, 0.766657050000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.677396820000000, 0.908967350000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 11.191431050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.191431050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.991127100000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.082073990000000, 0.278965560000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.082073990000000, 0.278965560000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.095477440000000, 0.770621330000000, 0.376748055000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.095477440000000, 0.770621330000000, 0.876748055000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.095477440000000, 0.770621330000000, 0.123251945000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.095477440000000, 0.770621330000000, 0.623251945000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.221034440000000, 0.582073990000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.221034440000000, 0.582073990000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.729378670000000, 0.595477440000000, 0.126748055000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.729378670000000, 0.595477440000000, 0.626748055000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.729378670000000, 0.595477440000000, 0.373251945000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.729378670000000, 0.595477440000000, 0.873251945000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.270621330000000, 0.404522560000000, 0.126748055000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.270621330000000, 0.404522560000000, 0.626748055000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.270621330000000, 0.404522560000000, 0.373251945000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.270621330000000, 0.404522560000000, 0.873251945000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.778965560000000, 0.417926010000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.778965560000000, 0.417926010000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.904522560000000, 0.229378670000000, 0.123251945000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.904522560000000, 0.229378670000000, 0.623251945000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 37 coordinates: [ 0.904522560000000, 0.229378670000000, 0.376748055000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.904522560000000, 0.229378670000000, 0.876748055000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.917926010000000, 0.721034440000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.917926010000000, 0.721034440000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 41 coordinates: [ 0.582073990000000, 0.778965560000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.582073990000000, 0.778965560000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 43 coordinates: [ 0.595477440000000, 0.270621330000000, 0.126748055000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 44 coordinates: [ 0.595477440000000, 0.270621330000000, 0.626748055000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 45 coordinates: [ 0.595477440000000, 0.270621330000000, 0.373251945000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.595477440000000, 0.270621330000000, 0.873251945000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 47 coordinates: [ 0.721034440000000, 0.082073990000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 48 coordinates: [ 0.721034440000000, 0.082073990000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 49 coordinates: [ 0.229378670000000, 0.095477440000000, 0.376748055000000 ] mass: 6.941000 reduced_to: 25 - 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