# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/283b402d-ef0c-44c2-a716-bf1c8a5fc13b/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 Cs2Ca2Be3F12 / P2_13 (198) / materials id 562057](https://mdr.nims.go.jp/datasets/bb0618ba-f311-4337-a3dd-54d558c11a9d) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.636371260000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.636371260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.636371260000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.937725710000000, 0.562274290000000, 0.437725710000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.437725710000000, 0.937725710000000, 0.562274290000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.562274290000000, 0.437725710000000, 0.937725710000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.206863780000000, 0.706863780000000, 0.793136220000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.793136220000000, 0.206863780000000, 0.706863780000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.293136220000000, 0.293136220000000, 0.293136220000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.706863780000000, 0.793136220000000, 0.206863780000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.062274290000000, 0.062274290000000, 0.062274290000000 ] mass: 132.905452 - symbol: Ca # 9 coordinates: [ 0.918817820000000, 0.418817820000000, 0.081182180000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.581182180000000, 0.581182180000000, 0.581182180000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.081182180000000, 0.918817820000000, 0.418817820000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.342894420000000, 0.657105580000000, 0.157105580000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.657105580000000, 0.157105580000000, 0.342894420000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.157105580000000, 0.342894420000000, 0.657105580000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.842894420000000, 0.842894420000000, 0.842894420000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.418817820000000, 0.081182180000000, 0.918817820000000 ] mass: 40.078000 - symbol: Be # 17 coordinates: [ 0.737649470000000, 0.124166460000000, 0.030373930000000 ] mass: 9.012182 - symbol: Be # 18 coordinates: [ 0.469626070000000, 0.262350530000000, 0.624166460000000 ] mass: 9.012182 - symbol: Be # 19 coordinates: [ 0.530373930000000, 0.762350530000000, 0.875833540000000 ] mass: 9.012182 - symbol: Be # 20 coordinates: [ 0.237649470000000, 0.375833540000000, 0.969626070000000 ] mass: 9.012182 - symbol: Be # 21 coordinates: [ 0.969626070000000, 0.237649470000000, 0.375833540000000 ] mass: 9.012182 - symbol: Be # 22 coordinates: [ 0.030373930000000, 0.737649470000000, 0.124166460000000 ] mass: 9.012182 - symbol: Be # 23 coordinates: [ 0.875833540000000, 0.530373930000000, 0.762350530000000 ] mass: 9.012182 - symbol: Be # 24 coordinates: [ 0.262350530000000, 0.624166460000000, 0.469626070000000 ] mass: 9.012182 - symbol: Be # 25 coordinates: [ 0.375833540000000, 0.969626070000000, 0.237649470000000 ] mass: 9.012182 - symbol: Be # 26 coordinates: [ 0.762350530000000, 0.875833540000000, 0.530373930000000 ] mass: 9.012182 - symbol: Be # 27 coordinates: [ 0.624166460000000, 0.469626070000000, 0.262350530000000 ] mass: 9.012182 - symbol: Be # 28 coordinates: [ 0.124166460000000, 0.030373930000000, 0.737649470000000 ] mass: 9.012182 - symbol: F # 29 coordinates: [ 0.484238770000000, 0.179941430000000, 0.744737200000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.831460570000000, 0.243157410000000, 0.423244480000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.179941430000000, 0.744737200000000, 0.484238770000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.576755520000000, 0.331460570000000, 0.256842590000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.984238770000000, 0.320058570000000, 0.255262800000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.705606690000000, 0.977494220000000, 0.441194420000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.756842590000000, 0.923244480000000, 0.668539430000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.558805580000000, 0.205606690000000, 0.522505780000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.991201580000000, 0.600791820000000, 0.154846940000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.205606690000000, 0.522505780000000, 0.558805580000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.243157410000000, 0.423244480000000, 0.831460570000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.923244480000000, 0.668539430000000, 0.756842590000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.977494220000000, 0.441194420000000, 0.705606690000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.320058570000000, 0.255262800000000, 0.984238770000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.345153060000000, 0.008798420000000, 0.100791820000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.294393310000000, 0.477494220000000, 0.058805580000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.477494220000000, 0.058805580000000, 0.294393310000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.008798420000000, 0.100791820000000, 0.345153060000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.255262800000000, 0.984238770000000, 0.320058570000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.744737200000000, 0.484238770000000, 0.179941430000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.015761230000000, 0.820058570000000, 0.244737200000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.491201580000000, 0.899208180000000, 0.845153060000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.668539430000000, 0.756842590000000, 0.923244480000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.100791820000000, 0.345153060000000, 0.008798420000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.399208180000000, 0.654846940000000, 0.508798420000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.256842590000000, 0.576755520000000, 0.331460570000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.076755520000000, 0.168539430000000, 0.743157410000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.058805580000000, 0.294393310000000, 0.477494220000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.845153060000000, 0.491201580000000, 0.899208180000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.794393310000000, 0.022505780000000, 0.941194420000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.441194420000000, 0.705606690000000, 0.977494220000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.600791820000000, 0.154846940000000, 0.991201580000000 ] mass: 18.998403 - symbol: F # 61 coordinates: [ 0.522505780000000, 0.558805580000000, 0.205606690000000 ] mass: 18.998403 - symbol: F # 62 coordinates: [ 0.508798420000000, 0.399208180000000, 0.654846940000000 ] mass: 18.998403 - symbol: F # 63 coordinates: [ 0.154846940000000, 0.991201580000000, 0.600791820000000 ] mass: 18.998403 - symbol: F # 64 coordinates: [ 0.679941430000000, 0.755262800000000, 0.515761230000000 ] mass: 18.998403 - symbol: F # 65 coordinates: [ 0.331460570000000, 0.256842590000000, 0.576755520000000 ] mass: 18.998403 - symbol: F # 66 coordinates: [ 0.022505780000000, 0.941194420000000, 0.794393310000000 ] mass: 18.998403 - symbol: F # 67 coordinates: [ 0.899208180000000, 0.845153060000000, 0.491201580000000 ] mass: 18.998403 - symbol: F # 68 coordinates: [ 0.820058570000000, 0.244737200000000, 0.015761230000000 ] mass: 18.998403 - symbol: F # 69 coordinates: [ 0.743157410000000, 0.076755520000000, 0.168539430000000 ] mass: 18.998403 - symbol: F # 70 coordinates: [ 0.423244480000000, 0.831460570000000, 0.243157410000000 ] mass: 18.998403 - symbol: F # 71 coordinates: [ 0.755262800000000, 0.515761230000000, 0.679941430000000 ] mass: 18.998403 - symbol: F # 72 coordinates: [ 0.244737200000000, 0.015761230000000, 0.820058570000000 ] mass: 18.998403 - symbol: F # 73 coordinates: [ 0.168539430000000, 0.743157410000000, 0.076755520000000 ] mass: 18.998403 - symbol: F # 74 coordinates: [ 0.941194420000000, 0.794393310000000, 0.022505780000000 ] mass: 18.998403 - symbol: F # 75 coordinates: [ 0.654846940000000, 0.508798420000000, 0.399208180000000 ] mass: 18.998403 - symbol: F # 76 coordinates: [ 0.515761230000000, 0.679941430000000, 0.755262800000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.094017026630189, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.094017026630189, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094017026630189 ] # c*unit_cell: lattice: - [ 10.636371260000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.636371260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.636371260000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.937725710000000, 0.562274290000000, 0.437725710000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.437725710000000, 0.937725710000000, 0.562274290000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.562274290000000, 0.437725710000000, 0.937725710000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.206863780000000, 0.706863780000000, 0.793136220000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.793136220000000, 0.206863780000000, 0.706863780000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.293136220000000, 0.293136220000000, 0.293136220000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.706863780000000, 0.793136220000000, 0.206863780000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.062274290000000, 0.062274290000000, 0.062274290000000 ] mass: 132.905452 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.918817820000000, 0.418817820000000, 0.081182180000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.581182180000000, 0.581182180000000, 0.581182180000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.081182180000000, 0.918817820000000, 0.418817820000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.342894420000000, 0.657105580000000, 0.157105580000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.657105580000000, 0.157105580000000, 0.342894420000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.157105580000000, 0.342894420000000, 0.657105580000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.842894420000000, 0.842894420000000, 0.842894420000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.418817820000000, 0.081182180000000, 0.918817820000000 ] mass: 40.078000 reduced_to: 16 - symbol: Be # 17 coordinates: [ 0.737649470000000, 0.124166460000000, 0.030373930000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.469626070000000, 0.262350530000000, 0.624166460000000 ] mass: 9.012182 reduced_to: 18 - symbol: Be # 19 coordinates: [ 0.530373930000000, 0.762350530000000, 0.875833540000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.237649470000000, 0.375833540000000, 0.969626070000000 ] mass: 9.012182 reduced_to: 20 - symbol: Be # 21 coordinates: [ 0.969626070000000, 0.237649470000000, 0.375833540000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 22 coordinates: [ 0.030373930000000, 0.737649470000000, 0.124166460000000 ] mass: 9.012182 reduced_to: 22 - symbol: Be # 23 coordinates: [ 0.875833540000000, 0.530373930000000, 0.762350530000000 ] mass: 9.012182 reduced_to: 23 - symbol: Be # 24 coordinates: [ 0.262350530000000, 0.624166460000000, 0.469626070000000 ] mass: 9.012182 reduced_to: 24 - symbol: Be # 25 coordinates: [ 0.375833540000000, 0.969626070000000, 0.237649470000000 ] mass: 9.012182 reduced_to: 25 - symbol: Be # 26 coordinates: [ 0.762350530000000, 0.875833540000000, 0.530373930000000 ] mass: 9.012182 reduced_to: 26 - symbol: Be # 27 coordinates: [ 0.624166460000000, 0.469626070000000, 0.262350530000000 ] mass: 9.012182 reduced_to: 27 - symbol: Be # 28 coordinates: [ 0.124166460000000, 0.030373930000000, 0.737649470000000 ] mass: 9.012182 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.484238770000000, 0.179941430000000, 0.744737200000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.831460570000000, 0.243157410000000, 0.423244480000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.179941430000000, 0.744737200000000, 0.484238770000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.576755520000000, 0.331460570000000, 0.256842590000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.984238770000000, 0.320058570000000, 0.255262800000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.705606690000000, 0.977494220000000, 0.441194420000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.756842590000000, 0.923244480000000, 0.668539430000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.558805580000000, 0.205606690000000, 0.522505780000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.991201580000000, 0.600791820000000, 0.154846940000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.205606690000000, 0.522505780000000, 0.558805580000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.243157410000000, 0.423244480000000, 0.831460570000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.923244480000000, 0.668539430000000, 0.756842590000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.977494220000000, 0.441194420000000, 0.705606690000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.320058570000000, 0.255262800000000, 0.984238770000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.345153060000000, 0.008798420000000, 0.100791820000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.294393310000000, 0.477494220000000, 0.058805580000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.477494220000000, 0.058805580000000, 0.294393310000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.008798420000000, 0.100791820000000, 0.345153060000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.255262800000000, 0.984238770000000, 0.320058570000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.744737200000000, 0.484238770000000, 0.179941430000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.015761230000000, 0.820058570000000, 0.244737200000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.491201580000000, 0.899208180000000, 0.845153060000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.668539430000000, 0.756842590000000, 0.923244480000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.100791820000000, 0.345153060000000, 0.008798420000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.399208180000000, 0.654846940000000, 0.508798420000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.256842590000000, 0.576755520000000, 0.331460570000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.076755520000000, 0.168539430000000, 0.743157410000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.058805580000000, 0.294393310000000, 0.477494220000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.845153060000000, 0.491201580000000, 0.899208180000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.794393310000000, 0.022505780000000, 0.941194420000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.441194420000000, 0.705606690000000, 0.977494220000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.600791820000000, 0.154846940000000, 0.991201580000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.522505780000000, 0.558805580000000, 0.205606690000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.508798420000000, 0.399208180000000, 0.654846940000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.154846940000000, 0.991201580000000, 0.600791820000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.679941430000000, 0.755262800000000, 0.515761230000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.331460570000000, 0.256842590000000, 0.576755520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.022505780000000, 0.941194420000000, 0.794393310000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.899208180000000, 0.845153060000000, 0.491201580000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.820058570000000, 0.244737200000000, 0.015761230000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.743157410000000, 0.076755520000000, 0.168539430000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.423244480000000, 0.831460570000000, 0.243157410000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.755262800000000, 0.515761230000000, 0.679941430000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.244737200000000, 0.015761230000000, 0.820058570000000 ] mass: 18.998403 reduced_to: 72 - symbol: F # 73 coordinates: [ 0.168539430000000, 0.743157410000000, 0.076755520000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.941194420000000, 0.794393310000000, 0.022505780000000 ] mass: 18.998403 reduced_to: 74 - symbol: F # 75 coordinates: [ 0.654846940000000, 0.508798420000000, 0.399208180000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.515761230000000, 0.679941430000000, 0.755262800000000 ] mass: 18.998403 reduced_to: 76supercell: lattice: - [ 10.636371260000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.636371260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.636371260000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.937725710000000, 0.562274290000000, 0.437725710000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.437725710000000, 0.937725710000000, 0.562274290000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.562274290000000, 0.437725710000000, 0.937725710000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.206863780000000, 0.706863780000000, 0.793136220000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.793136220000000, 0.206863780000000, 0.706863780000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.293136220000000, 0.293136220000000, 0.293136220000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.706863780000000, 0.793136220000000, 0.206863780000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.062274290000000, 0.062274290000000, 0.062274290000000 ] mass: 132.905452 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.918817820000000, 0.418817820000000, 0.081182180000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.581182180000000, 0.581182180000000, 0.581182180000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.081182180000000, 0.918817820000000, 0.418817820000000 ] mass: 40.078000 reduced_to: 11 - 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