# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57f1ece9-f126-4ac9-b75d-18a11ff79e95/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 CsKNa2Li12(SiO4)4 / I4/m (87) / materials id 17718](https://mdr.nims.go.jp/datasets/f353b9c5-9826-4b1f-aa84-76de733b95a5) ## 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: - [ -5.498115700000000, 5.498115700000000, 3.183973955000000 ] # a - [ 5.498115700000000, -5.498115700000000, 3.183973955000000 ] # b - [ 5.498115700000000, 5.498115700000000, -3.183973955000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.074940860000000, 0.711802380000000, 0.786743240000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.711802380000000, 0.925059140000000, 0.636861520000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.925059140000000, 0.288197620000000, 0.213256760000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.288197620000000, 0.074940860000000, 0.363138480000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.146740810000000, 0.017417140000000, 0.647467490000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.499273320000000, 0.146740810000000, 0.129323670000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.853259190000000, 0.982582860000000, 0.352532510000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.369949650000000, 0.499273320000000, 0.352532510000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.630050350000000, 0.500726680000000, 0.647467490000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.982582860000000, 0.630050350000000, 0.129323670000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.500726680000000, 0.853259190000000, 0.870676330000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.017417140000000, 0.369949650000000, 0.870676330000000 ] mass: 6.941000 - symbol: O # 13 coordinates: [ 0.623206560000000, 0.921310600000000, 0.110833320000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.921310600000000, 0.810477280000000, 0.298104040000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.810477280000000, 0.512373240000000, 0.889166680000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.512373240000000, 0.623206560000000, 0.701895960000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.078689400000000, 0.189522720000000, 0.701895960000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.376793440000000, 0.078689400000000, 0.889166680000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.487626760000000, 0.376793440000000, 0.298104040000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.189522720000000, 0.487626760000000, 0.110833320000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.562459950000000, 0.838071800000000, 0.400531750000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.161928200000000, 0.562459950000000, 0.724388150000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.838071800000000, 0.437540050000000, 0.275611850000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.437540050000000, 0.161928200000000, 0.599468250000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.901276750000000, 0.672908790000000, 0.574185540000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.327091210000000, 0.901276750000000, 0.228367960000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.672908790000000, 0.098723250000000, 0.771632040000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.098723250000000, 0.327091210000000, 0.425814460000000 ] mass: 15.999400 - symbol: Na # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Si # 31 coordinates: [ 0.214724400000000, 0.421312850000000, 0.636037250000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.785275600000000, 0.578687150000000, 0.363962750000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.578687150000000, 0.214724400000000, 0.793411550000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.421312850000000, 0.785275600000000, 0.206588450000000 ] mass: 28.085500 - symbol: K # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Cs # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.090940247037726, 0.157036460431725 ] # a* - [ 0.090940247037726, 0.000000000000000, 0.157036460431725 ] # b* - [ 0.090940247037726, 0.090940247037726, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.996231399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.996231399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.367947910000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.211802380000000, 0.574940860000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.925059140000000, 0.711802380000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.788197620000000, 0.425059140000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.074940860000000, 0.288197620000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.259071910000000, 0.388395580000000, 0.758345230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.888395580000000, 0.240928090000000, 0.258345230000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.740928090000000, 0.611604420000000, 0.241654770000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.740928090000000, 0.611604420000000, 0.758345230000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.259071910000000, 0.388395580000000, 0.241654770000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.888395580000000, 0.240928090000000, 0.741654770000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.111604420000000, 0.759071910000000, 0.741654770000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.111604420000000, 0.759071910000000, 0.258345230000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.711802380000000, 0.074940860000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.425059140000000, 0.211802380000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.288197620000000, 0.925059140000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.574940860000000, 0.788197620000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.759071910000000, 0.888395580000000, 0.258345230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.388395580000000, 0.740928090000000, 0.758345230000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.240928090000000, 0.111604420000000, 0.741654770000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.240928090000000, 0.111604420000000, 0.258345230000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.759071910000000, 0.888395580000000, 0.741654770000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.388395580000000, 0.740928090000000, 0.241654770000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.611604420000000, 0.259071910000000, 0.241654770000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.611604420000000, 0.259071910000000, 0.758345230000000 ] mass: 6.941000 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.704468680000000, 0.406364640000000, 0.216841920000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.093635360000000, 0.204468680000000, 0.716841920000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.295531320000000, 0.593635360000000, 0.216841920000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.906364640000000, 0.795531320000000, 0.716841920000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.906364640000000, 0.795531320000000, 0.283158080000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.295531320000000, 0.593635360000000, 0.783158080000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.093635360000000, 0.204468680000000, 0.283158080000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.704468680000000, 0.406364640000000, 0.783158080000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.838071800000000, 0.562459950000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.062459950000000, 0.661928200000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.937540050000000, 0.338071800000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.161928200000000, 0.437540050000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.172908790000000, 0.401276750000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.901276750000000, 0.327091210000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.098723250000000, 0.672908790000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.827091210000000, 0.598723250000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.204468680000000, 0.906364640000000, 0.716841920000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.593635360000000, 0.704468680000000, 0.216841920000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.795531320000000, 0.093635360000000, 0.716841920000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.406364640000000, 0.295531320000000, 0.216841920000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.406364640000000, 0.295531320000000, 0.783158080000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.795531320000000, 0.093635360000000, 0.283158080000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.593635360000000, 0.704468680000000, 0.783158080000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.204468680000000, 0.906364640000000, 0.283158080000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.338071800000000, 0.062459950000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.562459950000000, 0.161928200000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.437540050000000, 0.838071800000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.661928200000000, 0.937540050000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.672908790000000, 0.901276750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.401276750000000, 0.827091210000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 55 coordinates: [ 0.598723250000000, 0.172908790000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 56 coordinates: [ 0.327091210000000, 0.098723250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: Na # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 58 - symbol: Na # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 58 - symbol: Si # 61 coordinates: [ 0.921312850000000, 0.714724400000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.078687150000000, 0.285275600000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 62 - symbol: Si # 63 coordinates: [ 0.214724400000000, 0.578687150000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 63 - symbol: Si # 64 coordinates: [ 0.785275600000000, 0.421312850000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 65 coordinates: [ 0.421312850000000, 0.214724400000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 66 coordinates: [ 0.578687150000000, 0.785275600000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 62 - symbol: Si # 67 coordinates: [ 0.714724400000000, 0.078687150000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 63 - symbol: Si # 68 coordinates: [ 0.285275600000000, 0.921312850000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 64 - symbol: K # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 71 - symbol: Cs # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 71supercell: lattice: - [ 10.996231399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.996231399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.735895820000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.211802380000000, 0.574940860000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.211802380000000, 0.574940860000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.925059140000000, 0.711802380000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.925059140000000, 0.711802380000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.788197620000000, 0.425059140000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.788197620000000, 0.425059140000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.074940860000000, 0.288197620000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.074940860000000, 0.288197620000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.259071910000000, 0.388395580000000, 0.379172615000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.259071910000000, 0.388395580000000, 0.879172615000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.888395580000000, 0.240928090000000, 0.129172615000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.888395580000000, 0.240928090000000, 0.629172615000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.740928090000000, 0.611604420000000, 0.120827385000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.740928090000000, 0.611604420000000, 0.620827385000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.740928090000000, 0.611604420000000, 0.379172615000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.740928090000000, 0.611604420000000, 0.879172615000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.259071910000000, 0.388395580000000, 0.120827385000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.259071910000000, 0.388395580000000, 0.620827385000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.888395580000000, 0.240928090000000, 0.370827385000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.888395580000000, 0.240928090000000, 0.870827385000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.111604420000000, 0.759071910000000, 0.370827385000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.111604420000000, 0.759071910000000, 0.870827385000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.111604420000000, 0.759071910000000, 0.129172615000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.111604420000000, 0.759071910000000, 0.629172615000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.711802380000000, 0.074940860000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.711802380000000, 0.074940860000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.425059140000000, 0.211802380000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 28 coordinates: [ 0.425059140000000, 0.211802380000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 29 coordinates: [ 0.288197620000000, 0.925059140000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.288197620000000, 0.925059140000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 31 coordinates: [ 0.574940860000000, 0.788197620000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 32 coordinates: [ 0.574940860000000, 0.788197620000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 33 coordinates: [ 0.759071910000000, 0.888395580000000, 0.129172615000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.759071910000000, 0.888395580000000, 0.629172615000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 35 coordinates: [ 0.388395580000000, 0.740928090000000, 0.379172615000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 36 coordinates: [ 0.388395580000000, 0.740928090000000, 0.879172615000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 37 coordinates: [ 0.240928090000000, 0.111604420000000, 0.370827385000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.240928090000000, 0.111604420000000, 0.870827385000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 39 coordinates: [ 0.240928090000000, 0.111604420000000, 0.129172615000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 40 coordinates: [ 0.240928090000000, 0.111604420000000, 0.629172615000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 41 coordinates: [ 0.759071910000000, 0.888395580000000, 0.370827385000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.759071910000000, 0.888395580000000, 0.870827385000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 43 coordinates: [ 0.388395580000000, 0.740928090000000, 0.120827385000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 44 coordinates: [ 0.388395580000000, 0.740928090000000, 0.620827385000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 45 coordinates: [ 0.611604420000000, 0.259071910000000, 0.120827385000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.611604420000000, 0.259071910000000, 0.620827385000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 47 coordinates: [ 0.611604420000000, 0.259071910000000, 0.379172615000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 48 coordinates: [ 0.611604420000000, 0.259071910000000, 0.879172615000000 ] mass: 6.941000 reduced_to: 23 - symbol: O # 49 coordinates: [ 0.704468680000000, 0.406364640000000, 0.108420960000000 ] mass: 15.999400 reduced_to: 49 - 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