# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68e3fdf8-b744-4a12-83c2-2a9495502d89/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 K2Li14Pb3O14 / Immm (71) / materials id 504806](https://mdr.nims.go.jp/datasets/eeefb2fd-66d2-4429-929c-eb93855c6c77) ## 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: - [ -3.633640640000000, 3.977867385000000, 6.391266095000000 ] # a - [ 3.633640640000000, -3.977867385000000, 6.391266095000000 ] # b - [ 3.633640640000000, 3.977867385000000, -6.391266095000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.728052400000000, 0.728052400000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.271947600000000, 0.271947600000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.246525330000000, 0.746525330000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.753474670000000, 0.253474670000000 ] mass: 39.098300 - symbol: Li # 6 coordinates: [ 0.841977880000000, 0.500000000000000, 0.341977880000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.158022120000000, 0.500000000000000, 0.658022120000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.414716250000000, 0.769629970000000, 0.645086280000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.585283750000000, 0.230370030000000, 0.354913720000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.875456310000000, 0.230370030000000, 0.645086280000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.124543690000000, 0.769629970000000, 0.354913720000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.708612290000000, 0.593770250000000, 0.570621080000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.291387710000000, 0.862008790000000, 0.885157960000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.976850830000000, 0.406229750000000, 0.114842040000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.023149170000000, 0.137991210000000, 0.429378920000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.291387710000000, 0.406229750000000, 0.429378920000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.708612290000000, 0.137991210000000, 0.114842040000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.023149170000000, 0.593770250000000, 0.885157960000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.976850830000000, 0.862008790000000, 0.570621080000000 ] mass: 6.941000 - symbol: O # 20 coordinates: [ 0.749179690000000, 0.041532820000000, 0.292353130000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.250820310000000, 0.543173440000000, 0.292353130000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.250820310000000, 0.958467180000000, 0.707646870000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.749179690000000, 0.456826560000000, 0.707646870000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.704051090000000, 0.704051090000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.295948910000000, 0.295948910000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.685355790000000, 0.872810010000000, 0.812545780000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.314644210000000, 0.127189990000000, 0.187454220000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.939735770000000, 0.127189990000000, 0.812545780000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.060264230000000, 0.872810010000000, 0.187454220000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.410623950000000, 0.627224910000000, 0.783399040000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.589376050000000, 0.372775090000000, 0.216600960000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.156174130000000, 0.372775090000000, 0.783399040000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.843825870000000, 0.627224910000000, 0.216600960000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.125695492485605, 0.078231760744739 ] # a* - [ 0.137603040459169, 0.000000000000000, 0.078231760744739 ] # b* - [ 0.137603040459169, 0.125695492485605, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.267281280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.955734770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.782532190000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.228052400000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.271947600000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.728052400000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.771947600000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 3 - symbol: K # 7 coordinates: [ 0.246525330000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.253474670000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.746525330000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.753474670000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.841977880000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.658022120000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.145086280000000, 0.269629970000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.354913720000000, 0.230370030000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.645086280000000, 0.230370030000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.854913720000000, 0.269629970000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.227889520000000, 0.342731560000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.727889520000000, 0.157268440000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.272110480000000, 0.842731560000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.772110480000000, 0.657268440000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.272110480000000, 0.157268440000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.772110480000000, 0.342731560000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.227889520000000, 0.657268440000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.727889520000000, 0.842731560000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.341977880000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.158022120000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.645086280000000, 0.769629970000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.854913720000000, 0.730370030000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 29 coordinates: [ 0.500000000000000, 0.145086280000000, 0.730370030000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 30 coordinates: [ 0.000000000000000, 0.354913720000000, 0.769629970000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 31 coordinates: [ 0.727889520000000, 0.842731560000000, 0.865880730000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 32 coordinates: [ 0.227889520000000, 0.657268440000000, 0.634119270000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 33 coordinates: [ 0.772110480000000, 0.342731560000000, 0.634119270000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.272110480000000, 0.157268440000000, 0.865880730000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 35 coordinates: [ 0.772110480000000, 0.657268440000000, 0.634119270000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 36 coordinates: [ 0.272110480000000, 0.842731560000000, 0.865880730000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 37 coordinates: [ 0.727889520000000, 0.157268440000000, 0.865880730000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 38 coordinates: [ 0.227889520000000, 0.342731560000000, 0.634119270000000 ] mass: 6.941000 reduced_to: 24 - symbol: O # 39 coordinates: [ 0.792353130000000, 0.500000000000000, 0.249179690000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.292353130000000, 0.000000000000000, 0.250820310000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.707646870000000, 0.000000000000000, 0.250820310000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.207646870000000, 0.500000000000000, 0.249179690000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.204051090000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.295948910000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.312545780000000, 0.372810010000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.187454220000000, 0.127189990000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.812545780000000, 0.127189990000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.687454220000000, 0.372810010000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.500000000000000, 0.283399040000000, 0.127224910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.000000000000000, 0.216600960000000, 0.372775090000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.783399040000000, 0.372775090000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.716600960000000, 0.127224910000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.292353130000000, 0.000000000000000, 0.749179690000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 54 coordinates: [ 0.792353130000000, 0.500000000000000, 0.750820310000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 55 coordinates: [ 0.207646870000000, 0.500000000000000, 0.750820310000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 56 coordinates: [ 0.707646870000000, 0.000000000000000, 0.749179690000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 57 coordinates: [ 0.704051090000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 58 coordinates: [ 0.795948910000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.812545780000000, 0.872810010000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.687454220000000, 0.627189990000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 61 coordinates: [ 0.500000000000000, 0.312545780000000, 0.627189990000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 62 coordinates: [ 0.000000000000000, 0.187454220000000, 0.872810010000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.783399040000000, 0.627224910000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.716600960000000, 0.872775090000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 65 coordinates: [ 0.500000000000000, 0.283399040000000, 0.872775090000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 66 coordinates: [ 0.000000000000000, 0.216600960000000, 0.627224910000000 ] mass: 15.999400 reduced_to: 52supercell: lattice: - [ 14.534562559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.955734770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.782532190000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.228052400000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.228052400000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.271947600000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.271947600000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.728052400000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.728052400000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.771947600000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.771947600000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: K # 13 coordinates: [ 0.123262665000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.623262665000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.126737335000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.626737335000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 17 coordinates: [ 0.373262665000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.873262665000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 19 coordinates: [ 0.376737335000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 20 coordinates: [ 0.876737335000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 15 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.841977880000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.841977880000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.658022120000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.658022120000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.145086280000000, 0.269629970000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.145086280000000, 0.269629970000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.354913720000000, 0.230370030000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.354913720000000, 0.230370030000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.645086280000000, 0.230370030000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.645086280000000, 0.230370030000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.854913720000000, 0.269629970000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.854913720000000, 0.269629970000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.113944760000000, 0.342731560000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.613944760000000, 0.342731560000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.363944760000000, 0.157268440000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.863944760000000, 0.157268440000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 37 coordinates: [ 0.136055240000000, 0.842731560000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.636055240000000, 0.842731560000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.386055240000000, 0.657268440000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.886055240000000, 0.657268440000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 41 coordinates: [ 0.136055240000000, 0.157268440000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.636055240000000, 0.157268440000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.386055240000000, 0.342731560000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.886055240000000, 0.342731560000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.113944760000000, 0.657268440000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.613944760000000, 0.657268440000000, 0.365880730000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.363944760000000, 0.842731560000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 48 coordinates: [ 0.863944760000000, 0.842731560000000, 0.134119270000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.341977880000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 50 coordinates: [ 0.500000000000000, 0.341977880000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 51 coordinates: [ 0.250000000000000, 0.158022120000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.158022120000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 53 coordinates: [ 0.000000000000000, 0.645086280000000, 0.769629970000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 54 coordinates: [ 0.500000000000000, 0.645086280000000, 0.769629970000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 55 coordinates: [ 0.250000000000000, 0.854913720000000, 0.730370030000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 56 coordinates: [ 0.750000000000000, 0.854913720000000, 0.730370030000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 57 coordinates: [ 0.250000000000000, 0.145086280000000, 0.730370030000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 58 coordinates: [ 0.750000000000000, 0.145086280000000, 0.730370030000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 59 coordinates: [ 0.000000000000000, 0.354913720000000, 0.769629970000000 ] mass: 6.941000 reduced_to: 31 - 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