# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8389e363-8b73-470c-b030-9e05eb8a57b0/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 Cs3Cu2Cl5 / Pnma (62) / materials id 582024](https://mdr.nims.go.jp/datasets/40e4fbae-9127-445d-a8e6-d4ddaec11074) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.138715570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.347857279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.851428980000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.537603750000000, 0.512139550000000, 0.820371660000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.462396250000000, 0.487860450000000, 0.179628340000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.962396250000000, 0.012139550000000, 0.320371660000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.037603750000000, 0.987860450000000, 0.679628340000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.398984260000000, 0.750000000000000, 0.452349710000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.037603750000000, 0.512139550000000, 0.679628340000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.601015740000000, 0.250000000000000, 0.547650290000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.462396250000000, 0.012139550000000, 0.179628340000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.898984260000000, 0.750000000000000, 0.047650290000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.962396250000000, 0.487860450000000, 0.320371660000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.101015740000000, 0.250000000000000, 0.952349710000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.537603750000000, 0.987860450000000, 0.820371660000000 ] mass: 132.905452 - symbol: Cu # 13 coordinates: [ 0.263009120000000, 0.250000000000000, 0.364823230000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.296154330000000, 0.750000000000000, 0.051828250000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.236990880000000, 0.750000000000000, 0.864823230000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.796154330000000, 0.750000000000000, 0.448171750000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.736990880000000, 0.750000000000000, 0.635176770000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.703845670000000, 0.250000000000000, 0.948171750000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.763009120000000, 0.250000000000000, 0.135176770000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.203845670000000, 0.250000000000000, 0.551828250000000 ] mass: 63.546000 - symbol: Cl # 21 coordinates: [ 0.679188460000000, 0.250000000000000, 0.293959270000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.810322770000000, 0.065865900000000, 0.052112620000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.798144910000000, 0.250000000000000, 0.790277500000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.820811540000000, 0.750000000000000, 0.793959270000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.031516830000000, 0.750000000000000, 0.489557270000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.701855090000000, 0.750000000000000, 0.290277500000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.689677230000000, 0.565865900000000, 0.552112620000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.179188460000000, 0.250000000000000, 0.206040730000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.320811540000000, 0.750000000000000, 0.706040730000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.201855090000000, 0.750000000000000, 0.209722500000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.310322770000000, 0.434134100000000, 0.447887380000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.468483170000000, 0.250000000000000, 0.989557270000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.189677230000000, 0.934134100000000, 0.947887380000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.810322770000000, 0.434134100000000, 0.052112620000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.310322770000000, 0.065865900000000, 0.447887380000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.531516830000000, 0.750000000000000, 0.010442730000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.968483170000000, 0.250000000000000, 0.510442730000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.189677230000000, 0.565865900000000, 0.947887380000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.689677230000000, 0.934134100000000, 0.552112620000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.298144910000000, 0.250000000000000, 0.709722500000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.109424567636478, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.096638364150303, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.077812358575552 ] # c*unit_cell: lattice: - [ 9.138715570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.347857279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.851428980000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.537603750000000, 0.512139550000000, 0.820371660000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.462396250000000, 0.487860450000000, 0.179628340000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.962396250000000, 0.012139550000000, 0.320371660000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.037603750000000, 0.987860450000000, 0.679628340000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.398984260000000, 0.750000000000000, 0.452349710000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.037603750000000, 0.512139550000000, 0.679628340000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.601015740000000, 0.250000000000000, 0.547650290000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.462396250000000, 0.012139550000000, 0.179628340000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.898984260000000, 0.750000000000000, 0.047650290000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.962396250000000, 0.487860450000000, 0.320371660000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.101015740000000, 0.250000000000000, 0.952349710000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.537603750000000, 0.987860450000000, 0.820371660000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.263009120000000, 0.250000000000000, 0.364823230000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.296154330000000, 0.750000000000000, 0.051828250000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.236990880000000, 0.750000000000000, 0.864823230000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.796154330000000, 0.750000000000000, 0.448171750000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.736990880000000, 0.750000000000000, 0.635176770000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.703845670000000, 0.250000000000000, 0.948171750000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.763009120000000, 0.250000000000000, 0.135176770000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.203845670000000, 0.250000000000000, 0.551828250000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.679188460000000, 0.250000000000000, 0.293959270000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.810322770000000, 0.065865900000000, 0.052112620000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.798144910000000, 0.250000000000000, 0.790277500000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.820811540000000, 0.750000000000000, 0.793959270000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.031516830000000, 0.750000000000000, 0.489557270000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.701855090000000, 0.750000000000000, 0.290277500000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.689677230000000, 0.565865900000000, 0.552112620000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.179188460000000, 0.250000000000000, 0.206040730000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.320811540000000, 0.750000000000000, 0.706040730000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.201855090000000, 0.750000000000000, 0.209722500000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.310322770000000, 0.434134100000000, 0.447887380000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.468483170000000, 0.250000000000000, 0.989557270000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.189677230000000, 0.934134100000000, 0.947887380000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.810322770000000, 0.434134100000000, 0.052112620000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.310322770000000, 0.065865900000000, 0.447887380000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.531516830000000, 0.750000000000000, 0.010442730000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.968483170000000, 0.250000000000000, 0.510442730000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.189677230000000, 0.565865900000000, 0.947887380000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.689677230000000, 0.934134100000000, 0.552112620000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.298144910000000, 0.250000000000000, 0.709722500000000 ] mass: 35.453000 reduced_to: 40supercell: lattice: - [ 18.277431140000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.347857279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.851428980000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.268801875000000, 0.512139550000000, 0.820371660000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.768801875000000, 0.512139550000000, 0.820371660000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.231198125000000, 0.487860450000000, 0.179628340000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.731198125000000, 0.487860450000000, 0.179628340000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.481198125000000, 0.012139550000000, 0.320371660000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.981198125000000, 0.012139550000000, 0.320371660000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.018801875000000, 0.987860450000000, 0.679628340000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.518801875000000, 0.987860450000000, 0.679628340000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.199492130000000, 0.750000000000000, 0.452349710000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.699492130000000, 0.750000000000000, 0.452349710000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.018801875000000, 0.512139550000000, 0.679628340000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.518801875000000, 0.512139550000000, 0.679628340000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.300507870000000, 0.250000000000000, 0.547650290000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.800507870000000, 0.250000000000000, 0.547650290000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.231198125000000, 0.012139550000000, 0.179628340000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.731198125000000, 0.012139550000000, 0.179628340000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 17 coordinates: [ 0.449492130000000, 0.750000000000000, 0.047650290000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.949492130000000, 0.750000000000000, 0.047650290000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.481198125000000, 0.487860450000000, 0.320371660000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.981198125000000, 0.487860450000000, 0.320371660000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.050507870000000, 0.250000000000000, 0.952349710000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.550507870000000, 0.250000000000000, 0.952349710000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.268801875000000, 0.987860450000000, 0.820371660000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.768801875000000, 0.987860450000000, 0.820371660000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cu # 25 coordinates: [ 0.131504560000000, 0.250000000000000, 0.364823230000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.631504560000000, 0.250000000000000, 0.364823230000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.148077165000000, 0.750000000000000, 0.051828250000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 28 coordinates: [ 0.648077165000000, 0.750000000000000, 0.051828250000000 ] mass: 63.546000 reduced_to: 27 - symbol: Cu # 29 coordinates: [ 0.118495440000000, 0.750000000000000, 0.864823230000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.618495440000000, 0.750000000000000, 0.864823230000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.398077165000000, 0.750000000000000, 0.448171750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.898077165000000, 0.750000000000000, 0.448171750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.368495440000000, 0.750000000000000, 0.635176770000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.868495440000000, 0.750000000000000, 0.635176770000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.351922835000000, 0.250000000000000, 0.948171750000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.851922835000000, 0.250000000000000, 0.948171750000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.381504560000000, 0.250000000000000, 0.135176770000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.881504560000000, 0.250000000000000, 0.135176770000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.101922835000000, 0.250000000000000, 0.551828250000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.601922835000000, 0.250000000000000, 0.551828250000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cl # 41 coordinates: [ 0.339594230000000, 0.250000000000000, 0.293959270000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.839594230000000, 0.250000000000000, 0.293959270000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.405161385000000, 0.065865900000000, 0.052112620000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.905161385000000, 0.065865900000000, 0.052112620000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.399072455000000, 0.250000000000000, 0.790277500000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.899072455000000, 0.250000000000000, 0.790277500000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.410405770000000, 0.750000000000000, 0.793959270000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.910405770000000, 0.750000000000000, 0.793959270000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 49 coordinates: [ 0.015758415000000, 0.750000000000000, 0.489557270000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.515758415000000, 0.750000000000000, 0.489557270000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.350927545000000, 0.750000000000000, 0.290277500000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.850927545000000, 0.750000000000000, 0.290277500000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 53 coordinates: [ 0.344838615000000, 0.565865900000000, 0.552112620000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.844838615000000, 0.565865900000000, 0.552112620000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.089594230000000, 0.250000000000000, 0.206040730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.589594230000000, 0.250000000000000, 0.206040730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.160405770000000, 0.750000000000000, 0.706040730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.660405770000000, 0.750000000000000, 0.706040730000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.100927545000000, 0.750000000000000, 0.209722500000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.600927545000000, 0.750000000000000, 0.209722500000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 61 coordinates: [ 0.155161385000000, 0.434134100000000, 0.447887380000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.655161385000000, 0.434134100000000, 0.447887380000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.234241585000000, 0.250000000000000, 0.989557270000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.734241585000000, 0.250000000000000, 0.989557270000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 65 coordinates: [ 0.094838615000000, 0.934134100000000, 0.947887380000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.594838615000000, 0.934134100000000, 0.947887380000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.405161385000000, 0.434134100000000, 0.052112620000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.905161385000000, 0.434134100000000, 0.052112620000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 69 coordinates: [ 0.155161385000000, 0.065865900000000, 0.447887380000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.655161385000000, 0.065865900000000, 0.447887380000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.265758415000000, 0.750000000000000, 0.010442730000000 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 72 coordinates: [ 0.765758415000000, 0.750000000000000, 0.010442730000000 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 73 coordinates: [ 0.484241585000000, 0.250000000000000, 0.510442730000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.984241585000000, 0.250000000000000, 0.510442730000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.094838615000000, 0.565865900000000, 0.947887380000000 ] mass: 35.453000 reduced_to: 75 - symbol: Cl # 76 coordinates: [ 0.594838615000000, 0.565865900000000, 0.947887380000000 ] mass: 35.453000 reduced_to: 75 - symbol: Cl # 77 coordinates: [ 0.344838615000000, 0.934134100000000, 0.552112620000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.844838615000000, 0.934134100000000, 0.552112620000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.149072455000000, 0.250000000000000, 0.709722500000000 ] mass: 35.453000 reduced_to: 79 - 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