# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce478f1b-d924-4059-a080-4248432201d4/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 CsLiF2 / C2/c (15) / materials id 7594](https://mdr.nims.go.jp/datasets/8ce9fc53-682b-4e17-9cb2-4a1e5f227ecf) ## 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: "C2/c" number: 15 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.982073240000000, -5.787311120000000, -0.026999000000000 ] # a - [ 2.982073240000000, 5.787311120000000, -0.026999000000000 ] # b - [ -0.595376010000000, 0.000000000000000, 8.032805690000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.045650820000000, 0.444973640000000, 0.860612800000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.954349180000000, 0.555026360000000, 0.139387200000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.444973640000000, 0.045650820000000, 0.360612800000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.555026360000000, 0.954349180000000, 0.639387200000000 ] mass: 6.941000 - symbol: F # 5 coordinates: [ 0.872964510000000, 0.127035490000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.681959540000000, 0.318040460000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.127035490000000, 0.872964510000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.318040460000000, 0.681959540000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.424210150000000, 0.137803730000000, 0.579373700000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.862196270000000, 0.575789850000000, 0.920626300000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.575789850000000, 0.862196270000000, 0.420626300000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.137803730000000, 0.424210150000000, 0.079373700000000 ] mass: 18.998403 - symbol: Cs # 13 coordinates: [ 0.144603700000000, 0.327591100000000, 0.431943630000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.672408900000000, 0.855396300000000, 0.068056370000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.855396300000000, 0.672408900000000, 0.568056370000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.327591100000000, 0.144603700000000, 0.931943630000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.167781174010645, -0.086395908157086, 0.012435615872040 ] # a* - [ 0.167781174010645, 0.086395908157086, 0.012435615872040 ] # b* - [ 0.001127855967624, 0.000000000000000, 0.124573098989758 ] # c*unit_cell: lattice: - [ 5.964146480000000, 0.000000000000000, -0.053998000000000 ] # a - [ 0.000000000000000, 11.574622240000000, 0.000000000000000 ] # b - [ -0.595376010000000, 0.000000000000000, 8.032805690000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.245312230000000, 0.199661410000000, 0.860612800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.254687770000000, 0.300338590000000, 0.139387200000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.745312230000000, 0.300338590000000, 0.360612800000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.754687770000000, 0.199661410000000, 0.639387200000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.745312230000000, 0.699661410000000, 0.860612800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.754687770000000, 0.800338590000000, 0.139387200000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.245312230000000, 0.800338590000000, 0.360612800000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.254687770000000, 0.699661410000000, 0.639387200000000 ] mass: 6.941000 reduced_to: 4 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.127035490000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.318040460000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.372964510000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.181959540000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.781006940000000, 0.356796790000000, 0.579373700000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.218993060000000, 0.356796790000000, 0.920626300000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.718993060000000, 0.143203210000000, 0.420626300000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.281006940000000, 0.143203210000000, 0.079373700000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.627035490000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.818040460000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.872964510000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.681959540000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.281006940000000, 0.856796790000000, 0.579373700000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.718993060000000, 0.856796790000000, 0.920626300000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.218993060000000, 0.643203210000000, 0.420626300000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.781006940000000, 0.643203210000000, 0.079373700000000 ] mass: 18.998403 reduced_to: 16 - symbol: Cs # 25 coordinates: [ 0.236097400000000, 0.091493700000000, 0.431943630000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.763902600000000, 0.091493700000000, 0.068056370000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.263902600000000, 0.408506300000000, 0.568056370000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.736097400000000, 0.408506300000000, 0.931943630000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.736097400000000, 0.591493700000000, 0.431943630000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.263902600000000, 0.591493700000000, 0.068056370000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 31 coordinates: [ 0.763902600000000, 0.908506300000000, 0.568056370000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 32 coordinates: [ 0.236097400000000, 0.908506300000000, 0.931943630000000 ] mass: 132.905452 reduced_to: 28supercell: lattice: - [ 11.928292960000000, 0.000000000000000, -0.107996000000000 ] # a - [ 0.000000000000000, 11.574622240000000, 0.000000000000000 ] # b - [ -1.190752020000000, 0.000000000000000, 16.065611380000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.122656115000000, 0.199661410000000, 0.430306400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.622656115000000, 0.199661410000000, 0.430306400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.122656115000000, 0.199661410000000, 0.930306400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.622656115000000, 0.199661410000000, 0.930306400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.127343885000000, 0.300338590000000, 0.069693600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.627343885000000, 0.300338590000000, 0.069693600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.127343885000000, 0.300338590000000, 0.569693600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.627343885000000, 0.300338590000000, 0.569693600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.372656115000000, 0.300338590000000, 0.180306400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.872656115000000, 0.300338590000000, 0.180306400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.372656115000000, 0.300338590000000, 0.680306400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.872656115000000, 0.300338590000000, 0.680306400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.377343885000000, 0.199661410000000, 0.319693600000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.877343885000000, 0.199661410000000, 0.319693600000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.377343885000000, 0.199661410000000, 0.819693600000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.877343885000000, 0.199661410000000, 0.819693600000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.372656115000000, 0.699661410000000, 0.430306400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.872656115000000, 0.699661410000000, 0.430306400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.372656115000000, 0.699661410000000, 0.930306400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.872656115000000, 0.699661410000000, 0.930306400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.377343885000000, 0.800338590000000, 0.069693600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.877343885000000, 0.800338590000000, 0.069693600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.377343885000000, 0.800338590000000, 0.569693600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.877343885000000, 0.800338590000000, 0.569693600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.122656115000000, 0.800338590000000, 0.180306400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.622656115000000, 0.800338590000000, 0.180306400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.122656115000000, 0.800338590000000, 0.680306400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.622656115000000, 0.800338590000000, 0.680306400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.127343885000000, 0.699661410000000, 0.319693600000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.627343885000000, 0.699661410000000, 0.319693600000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.127343885000000, 0.699661410000000, 0.819693600000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.627343885000000, 0.699661410000000, 0.819693600000000 ] mass: 6.941000 reduced_to: 13 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.127035490000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.500000000000000, 0.127035490000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.000000000000000, 0.127035490000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.127035490000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.318040460000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.318040460000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.318040460000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.500000000000000, 0.318040460000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.250000000000000, 0.372964510000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.750000000000000, 0.372964510000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.250000000000000, 0.372964510000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.750000000000000, 0.372964510000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.250000000000000, 0.181959540000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.750000000000000, 0.181959540000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.250000000000000, 0.181959540000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.750000000000000, 0.181959540000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.390503470000000, 0.356796790000000, 0.289686850000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.890503470000000, 0.356796790000000, 0.289686850000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.390503470000000, 0.356796790000000, 0.789686850000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.890503470000000, 0.356796790000000, 0.789686850000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.109496530000000, 0.356796790000000, 0.460313150000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.609496530000000, 0.356796790000000, 0.460313150000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.109496530000000, 0.356796790000000, 0.960313150000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.609496530000000, 0.356796790000000, 0.960313150000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.359496530000000, 0.143203210000000, 0.210313150000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.859496530000000, 0.143203210000000, 0.210313150000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.359496530000000, 0.143203210000000, 0.710313150000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.859496530000000, 0.143203210000000, 0.710313150000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.140503470000000, 0.143203210000000, 0.039686850000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.640503470000000, 0.143203210000000, 0.039686850000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.140503470000000, 0.143203210000000, 0.539686850000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.640503470000000, 0.143203210000000, 0.539686850000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.250000000000000, 0.627035490000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 66 coordinates: [ 0.750000000000000, 0.627035490000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 67 coordinates: [ 0.250000000000000, 0.627035490000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 68 coordinates: [ 0.750000000000000, 0.627035490000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 69 coordinates: [ 0.250000000000000, 0.818040460000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 70 coordinates: [ 0.750000000000000, 0.818040460000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 71 coordinates: [ 0.250000000000000, 0.818040460000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 72 coordinates: [ 0.750000000000000, 0.818040460000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 73 coordinates: [ 0.000000000000000, 0.872964510000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 74 coordinates: [ 0.500000000000000, 0.872964510000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 75 coordinates: [ 0.000000000000000, 0.872964510000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 76 coordinates: [ 0.500000000000000, 0.872964510000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 77 coordinates: [ 0.000000000000000, 0.681959540000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 78 coordinates: [ 0.500000000000000, 0.681959540000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 79 coordinates: [ 0.000000000000000, 0.681959540000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 80 coordinates: [ 0.500000000000000, 0.681959540000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 81 coordinates: [ 0.140503470000000, 0.856796790000000, 0.289686850000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 82 coordinates: [ 0.640503470000000, 0.856796790000000, 0.289686850000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 83 coordinates: [ 0.140503470000000, 0.856796790000000, 0.789686850000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 84 coordinates: [ 0.640503470000000, 0.856796790000000, 0.789686850000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 85 coordinates: [ 0.359496530000000, 0.856796790000000, 0.460313150000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 86 coordinates: [ 0.859496530000000, 0.856796790000000, 0.460313150000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 87 coordinates: [ 0.359496530000000, 0.856796790000000, 0.960313150000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 88 coordinates: [ 0.859496530000000, 0.856796790000000, 0.960313150000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 89 coordinates: [ 0.109496530000000, 0.643203210000000, 0.210313150000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 90 coordinates: [ 0.609496530000000, 0.643203210000000, 0.210313150000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 91 coordinates: [ 0.109496530000000, 0.643203210000000, 0.710313150000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 92 coordinates: [ 0.609496530000000, 0.643203210000000, 0.710313150000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 93 coordinates: [ 0.390503470000000, 0.643203210000000, 0.039686850000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 94 coordinates: [ 0.890503470000000, 0.643203210000000, 0.039686850000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 95 coordinates: [ 0.390503470000000, 0.643203210000000, 0.539686850000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 96 coordinates: [ 0.890503470000000, 0.643203210000000, 0.539686850000000 ] mass: 18.998403 reduced_to: 61 - symbol: Cs # 97 coordinates: [ 0.118048700000000, 0.091493700000000, 0.215971815000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.618048700000000, 0.091493700000000, 0.215971815000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.118048700000000, 0.091493700000000, 0.715971815000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.618048700000000, 0.091493700000000, 0.715971815000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.381951300000000, 0.091493700000000, 0.034028185000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.881951300000000, 0.091493700000000, 0.034028185000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.381951300000000, 0.091493700000000, 0.534028185000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.881951300000000, 0.091493700000000, 0.534028185000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.131951300000000, 0.408506300000000, 0.284028185000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.631951300000000, 0.408506300000000, 0.284028185000000 ] mass: 132.905452 reduced_to: 105 - 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