# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ac7bb69-5d61-41c5-9c47-0dcbeaa95367/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 Cs3LaCl6 / C2/c (15) / materials id 582080](https://mdr.nims.go.jp/datasets/fd9cd04b-cfa7-448c-bb4d-18ee73ed108c) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.411611130000001, -4.180507670000000, 0.024645605000000 ] # a - [ 13.411611130000001, 4.180507670000000, 0.024645605000000 ] # b - [ -2.267333910000000, 0.000000000000000, 13.079095490000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.974600240000000, 0.351517940000000, 0.803963530000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.837938740000000, 0.467455700000000, 0.145434340000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.162061260000000, 0.532544300000000, 0.854565660000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.648482060000000, 0.025399760000000, 0.696036470000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.165839050000000, 0.724738150000000, 0.557260840000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.025399760000000, 0.648482060000000, 0.196036470000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.532544300000000, 0.162061260000000, 0.354565660000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.351517940000000, 0.974600240000000, 0.303963530000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.834160950000000, 0.275261850000000, 0.442739160000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.275261850000000, 0.834160950000000, 0.942739160000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.724738150000000, 0.165839050000000, 0.057260840000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.467455700000000, 0.837938740000000, 0.645434340000000 ] mass: 132.905452 - symbol: La # 13 coordinates: [ 0.209672160000000, 0.790327840000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 15 coordinates: [ 0.790327840000000, 0.209672160000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: Cl # 17 coordinates: [ 0.614085810000000, 0.723938490000000, 0.920873520000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.723938490000000, 0.614085810000000, 0.420873520000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.900001510000000, 0.978925650000000, 0.298696780000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.360057170000000, 0.140309870000000, 0.810205010000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.276061510000000, 0.385914190000000, 0.579126480000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.978925650000000, 0.900001510000000, 0.798696780000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.787781030000000, 0.858968530000000, 0.965622280000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.212218970000000, 0.141031470000000, 0.034377720000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.851167660000000, 0.264615340000000, 0.940909000000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.140309870000000, 0.360057170000000, 0.310205010000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.735384660000000, 0.148832340000000, 0.559091000000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.514489810000000, 0.360454730000000, 0.825074530000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.485510190000000, 0.639545270000000, 0.174925470000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.099998490000000, 0.021074350000000, 0.701303220000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.141031470000000, 0.212218970000000, 0.534377720000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.021074350000000, 0.099998490000000, 0.201303220000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.360454730000000, 0.514489810000000, 0.325074530000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.148832340000000, 0.735384660000000, 0.059091000000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.385914190000000, 0.276061510000000, 0.079126480000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.264615340000000, 0.851167660000000, 0.440909000000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.639545270000000, 0.485510190000000, 0.674925470000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.639942830000000, 0.859690130000000, 0.189794990000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.859690130000000, 0.639942830000000, 0.689794990000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.858968530000000, 0.787781030000000, 0.465622280000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.037269256021817, -0.119602698875087, 0.006460832711509 ] # a* - [ 0.037269256021817, 0.119602698875087, 0.006460832711509 ] # b* - [ -0.000140456710215, -0.000000000000000, 0.076433537663394 ] # c*unit_cell: lattice: - [ 26.823222260000001, 0.000000000000000, 0.049291210000000 ] # a - [ 0.000000000000000, 8.361015340000000, 0.000000000000000 ] # b - [ -2.267333910000000, 0.000000000000000, 13.079095490000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.663059090000000, 0.688458850000000, 0.803963530000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.652697220000000, 0.814758480000000, 0.145434340000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.847302780000000, 0.685241520000000, 0.854565660000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.836940910000000, 0.188458850000000, 0.696036470000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.945288600000000, 0.779449550000000, 0.557260840000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.836940910000000, 0.811541150000000, 0.196036470000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.847302780000000, 0.314758480000000, 0.354565660000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.663059090000000, 0.311541150000000, 0.303963530000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.554711400000000, 0.720550450000000, 0.442739160000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.554711400000000, 0.279449550000000, 0.942739160000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.945288600000000, 0.220550450000000, 0.057260840000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.652697220000000, 0.185241520000000, 0.645434340000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.163059090000000, 0.188458850000000, 0.803963530000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.152697220000000, 0.314758480000000, 0.145434340000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.347302780000000, 0.185241520000000, 0.854565660000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.336940910000000, 0.688458850000000, 0.696036470000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.445288600000000, 0.279449550000000, 0.557260840000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.336940910000000, 0.311541150000000, 0.196036470000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 19 coordinates: [ 0.347302780000000, 0.814758480000000, 0.354565660000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.163059090000000, 0.811541150000000, 0.303963530000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 21 coordinates: [ 0.054711400000000, 0.220550450000000, 0.442739160000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 22 coordinates: [ 0.054711400000000, 0.779449550000000, 0.942739160000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 23 coordinates: [ 0.445288600000000, 0.720550450000000, 0.057260840000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 24 coordinates: [ 0.152697220000000, 0.685241520000000, 0.645434340000000 ] mass: 132.905452 reduced_to: 12 - symbol: La # 25 coordinates: [ 0.000000000000000, 0.790327840000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 26 - symbol: La # 27 coordinates: [ 0.500000000000000, 0.709672160000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 29 coordinates: [ 0.500000000000000, 0.290327840000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 26 - symbol: La # 31 coordinates: [ 0.000000000000000, 0.209672160000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: Cl # 33 coordinates: [ 0.669012150000000, 0.054926340000000, 0.920873520000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.669012150000000, 0.945073660000000, 0.420873520000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.939463580000000, 0.039462070000000, 0.298696780000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.750183520000000, 0.390126350000000, 0.810205010000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.830987850000000, 0.554926340000000, 0.579126480000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.939463580000000, 0.960537930000000, 0.798696780000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.823374780000000, 0.035593750000000, 0.965622280000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.676625220000000, 0.464406250000000, 0.034377720000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.557891500000000, 0.706723840000000, 0.940909000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.750183520000000, 0.609873650000000, 0.310205010000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.942108500000000, 0.206723840000000, 0.559091000000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.937472270000000, 0.422982460000000, 0.825074530000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.562527730000000, 0.077017540000000, 0.174925470000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.560536420000000, 0.460537930000000, 0.701303220000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.676625220000000, 0.535593750000000, 0.534377720000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.560536420000000, 0.539462070000000, 0.201303220000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.937472270000000, 0.577017540000000, 0.325074530000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.942108500000000, 0.793276160000000, 0.059091000000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.830987850000000, 0.445073660000000, 0.079126480000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.557891500000000, 0.293276160000000, 0.440909000000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.562527730000000, 0.922982460000000, 0.674925470000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.749816480000000, 0.109873650000000, 0.189794990000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.749816480000000, 0.890126350000000, 0.689794990000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.823374780000000, 0.964406250000000, 0.465622280000000 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.169012150000000, 0.554926340000000, 0.920873520000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 58 coordinates: [ 0.169012150000000, 0.445073660000000, 0.420873520000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 59 coordinates: [ 0.439463580000000, 0.539462070000000, 0.298696780000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 60 coordinates: [ 0.250183520000000, 0.890126350000000, 0.810205010000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 61 coordinates: [ 0.330987850000000, 0.054926340000000, 0.579126480000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 62 coordinates: [ 0.439463580000000, 0.460537930000000, 0.798696780000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 63 coordinates: [ 0.323374780000000, 0.535593750000000, 0.965622280000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 64 coordinates: [ 0.176625220000000, 0.964406250000000, 0.034377720000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 65 coordinates: [ 0.057891500000000, 0.206723840000000, 0.940909000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 66 coordinates: [ 0.250183520000000, 0.109873650000000, 0.310205010000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 67 coordinates: [ 0.442108500000000, 0.706723840000000, 0.559091000000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 68 coordinates: [ 0.437472270000000, 0.922982460000000, 0.825074530000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 69 coordinates: [ 0.062527730000000, 0.577017540000000, 0.174925470000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 70 coordinates: [ 0.060536420000000, 0.960537930000000, 0.701303220000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 71 coordinates: [ 0.176625220000000, 0.035593750000000, 0.534377720000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 72 coordinates: [ 0.060536420000000, 0.039462070000000, 0.201303220000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 73 coordinates: [ 0.437472270000000, 0.077017540000000, 0.325074530000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 74 coordinates: [ 0.442108500000000, 0.293276160000000, 0.059091000000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 75 coordinates: [ 0.330987850000000, 0.945073660000000, 0.079126480000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 76 coordinates: [ 0.057891500000000, 0.793276160000000, 0.440909000000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 77 coordinates: [ 0.062527730000000, 0.422982460000000, 0.674925470000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 78 coordinates: [ 0.249816480000000, 0.609873650000000, 0.189794990000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 79 coordinates: [ 0.249816480000000, 0.390126350000000, 0.689794990000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 80 coordinates: [ 0.323374780000000, 0.464406250000000, 0.465622280000000 ] mass: 35.453000 reduced_to: 56supercell: lattice: - [ 26.823222260000001, 0.000000000000000, 0.049291210000000 ] # a - [ 0.000000000000000, 8.361015340000000, 0.000000000000000 ] # b - [ -2.267333910000000, 0.000000000000000, 13.079095490000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.663059090000000, 0.688458850000000, 0.803963530000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.652697220000000, 0.814758480000000, 0.145434340000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.847302780000000, 0.685241520000000, 0.854565660000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.836940910000000, 0.188458850000000, 0.696036470000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.945288600000000, 0.779449550000000, 0.557260840000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.836940910000000, 0.811541150000000, 0.196036470000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.847302780000000, 0.314758480000000, 0.354565660000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.663059090000000, 0.311541150000000, 0.303963530000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.554711400000000, 0.720550450000000, 0.442739160000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.554711400000000, 0.279449550000000, 0.942739160000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.945288600000000, 0.220550450000000, 0.057260840000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.652697220000000, 0.185241520000000, 0.645434340000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.163059090000000, 0.188458850000000, 0.803963530000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.152697220000000, 0.314758480000000, 0.145434340000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.347302780000000, 0.185241520000000, 0.854565660000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.336940910000000, 0.688458850000000, 0.696036470000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.445288600000000, 0.279449550000000, 0.557260840000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.336940910000000, 0.311541150000000, 0.196036470000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 19 coordinates: [ 0.347302780000000, 0.814758480000000, 0.354565660000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.163059090000000, 0.811541150000000, 0.303963530000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 21 coordinates: [ 0.054711400000000, 0.220550450000000, 0.442739160000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 22 coordinates: [ 0.054711400000000, 0.779449550000000, 0.942739160000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 23 coordinates: [ 0.445288600000000, 0.720550450000000, 0.057260840000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 24 coordinates: [ 0.152697220000000, 0.685241520000000, 0.645434340000000 ] mass: 132.905452 reduced_to: 12 - symbol: La # 25 coordinates: [ 0.000000000000000, 0.790327840000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 26 - symbol: La # 27 coordinates: [ 0.500000000000000, 0.709672160000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 29 coordinates: [ 0.500000000000000, 0.290327840000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 26 - symbol: La # 31 coordinates: [ 0.000000000000000, 0.209672160000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 28 - symbol: Cl # 33 coordinates: [ 0.669012150000000, 0.054926340000000, 0.920873520000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.669012150000000, 0.945073660000000, 0.420873520000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.939463580000000, 0.039462070000000, 0.298696780000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.750183520000000, 0.390126350000000, 0.810205010000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.830987850000000, 0.554926340000000, 0.579126480000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.939463580000000, 0.960537930000000, 0.798696780000000 ] mass: 35.453000 reduced_to: 38 - 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