# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d02aa93d-1ccb-4888-b2cc-c7a18a24620a/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 Cs3NdCl6 / Pbcm (57) / materials id 582081](https://mdr.nims.go.jp/datasets/d9111327-485a-44c5-900b-0c301ca9935d) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.282364830000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.175637249999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.320737959999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.680546770000000, 0.253439490000000, 0.337020480000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.728212340000000, 0.577361430000000, 0.053923800000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.271787660000000, 0.422638570000000, 0.553923800000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.319453230000000, 0.753439490000000, 0.162979520000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.271787660000000, 0.077361430000000, 0.446076200000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.271787660000000, 0.422638570000000, 0.946076200000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.812537210000000, 0.907851200000000, 0.152904130000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.187462790000000, 0.407851200000000, 0.152904130000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.728212340000000, 0.922638570000000, 0.946076200000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.319453230000000, 0.746560510000000, 0.837020480000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.728212340000000, 0.922638570000000, 0.553923800000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.187462790000000, 0.092148800000000, 0.652904130000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.187462790000000, 0.407851200000000, 0.347095870000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.812537210000000, 0.907851200000000, 0.347095870000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.812537210000000, 0.592148800000000, 0.652904130000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.812537210000000, 0.592148800000000, 0.847095870000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.680546770000000, 0.246560510000000, 0.837020480000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.187462790000000, 0.092148800000000, 0.847095870000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.271787660000000, 0.077361430000000, 0.053923800000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.319453230000000, 0.753439490000000, 0.337020480000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.319453230000000, 0.746560510000000, 0.662979520000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.728212340000000, 0.577361430000000, 0.446076200000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.680546770000000, 0.253439490000000, 0.162979520000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.680546770000000, 0.246560510000000, 0.662979520000000 ] mass: 132.905452 - symbol: Nd # 25 coordinates: [ 0.760649140000000, 0.580959090000000, 0.250000000000000 ] mass: 144.242000 - symbol: Nd # 26 coordinates: [ 0.239350860000000, 0.080959090000000, 0.250000000000000 ] mass: 144.242000 - symbol: Nd # 27 coordinates: [ 0.291036530000000, 0.750000000000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 28 coordinates: [ 0.708963470000000, 0.250000000000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 29 coordinates: [ 0.239350860000000, 0.419040910000000, 0.750000000000000 ] mass: 144.242000 - symbol: Nd # 30 coordinates: [ 0.760649140000000, 0.919040910000000, 0.750000000000000 ] mass: 144.242000 - symbol: Nd # 31 coordinates: [ 0.291036530000000, 0.750000000000000, 0.000000000000000 ] mass: 144.242000 - symbol: Nd # 32 coordinates: [ 0.708963470000000, 0.250000000000000, 0.000000000000000 ] mass: 144.242000 - symbol: Cl # 33 coordinates: [ 0.956996840000000, 0.865377340000000, 0.828714160000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.538329220000000, 0.821091840000000, 0.440728880000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.925181340000000, 0.343041150000000, 0.061284450000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.294022340000000, 0.919003920000000, 0.942106410000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.294022340000000, 0.580996080000000, 0.057893590000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.705977660000000, 0.080996080000000, 0.442106410000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.074818660000000, 0.843041150000000, 0.438715550000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.956996840000000, 0.634622660000000, 0.328714160000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.925181340000000, 0.156958850000000, 0.561284450000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.450903830000000, 0.023012460000000, 0.323620500000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.098726750000000, 0.893414400000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.538329220000000, 0.821091840000000, 0.059271120000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.538329220000000, 0.678908160000000, 0.559271120000000 ] mass: 35.453000 - symbol: Cl # 46 coordinates: [ 0.705977660000000, 0.080996080000000, 0.057893590000000 ] mass: 35.453000 - symbol: Cl # 47 coordinates: [ 0.538329220000000, 0.678908160000000, 0.940728880000000 ] mass: 35.453000 - symbol: Cl # 48 coordinates: [ 0.074818660000000, 0.656958850000000, 0.561284450000000 ] mass: 35.453000 - symbol: Cl # 49 coordinates: [ 0.043003160000000, 0.134622660000000, 0.328714160000000 ] mass: 35.453000 - symbol: Cl # 50 coordinates: [ 0.043003160000000, 0.365377340000000, 0.828714160000000 ] mass: 35.453000 - symbol: Cl # 51 coordinates: [ 0.074818660000000, 0.843041150000000, 0.061284450000000 ] mass: 35.453000 - symbol: Cl # 52 coordinates: [ 0.627267000000000, 0.770552230000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 53 coordinates: [ 0.461670780000000, 0.178908160000000, 0.559271120000000 ] mass: 35.453000 - symbol: Cl # 54 coordinates: [ 0.925181340000000, 0.156958850000000, 0.938715550000000 ] mass: 35.453000 - symbol: Cl # 55 coordinates: [ 0.294022340000000, 0.580996080000000, 0.442106410000000 ] mass: 35.453000 - symbol: Cl # 56 coordinates: [ 0.098726750000000, 0.606585600000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 57 coordinates: [ 0.549096170000000, 0.523012460000000, 0.176379500000000 ] mass: 35.453000 - symbol: Cl # 58 coordinates: [ 0.074818660000000, 0.656958850000000, 0.938715550000000 ] mass: 35.453000 - symbol: Cl # 59 coordinates: [ 0.461670780000000, 0.178908160000000, 0.940728880000000 ] mass: 35.453000 - symbol: Cl # 60 coordinates: [ 0.450903830000000, 0.476987540000000, 0.823620500000000 ] mass: 35.453000 - symbol: Cl # 61 coordinates: [ 0.705977660000000, 0.419003920000000, 0.557893590000000 ] mass: 35.453000 - symbol: Cl # 62 coordinates: [ 0.549096170000000, 0.976987540000000, 0.676379500000000 ] mass: 35.453000 - symbol: Cl # 63 coordinates: [ 0.901273250000000, 0.393414400000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.461670780000000, 0.321091840000000, 0.440728880000000 ] mass: 35.453000 - symbol: Cl # 65 coordinates: [ 0.956996840000000, 0.865377340000000, 0.671285840000000 ] mass: 35.453000 - symbol: Cl # 66 coordinates: [ 0.627267000000000, 0.729447770000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 67 coordinates: [ 0.461670780000000, 0.321091840000000, 0.059271120000000 ] mass: 35.453000 - symbol: Cl # 68 coordinates: [ 0.549096170000000, 0.976987540000000, 0.823620500000000 ] mass: 35.453000 - symbol: Cl # 69 coordinates: [ 0.450903830000000, 0.023012460000000, 0.176379500000000 ] mass: 35.453000 - symbol: Cl # 70 coordinates: [ 0.294022340000000, 0.919003920000000, 0.557893590000000 ] mass: 35.453000 - symbol: Cl # 71 coordinates: [ 0.372733000000000, 0.229447770000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 72 coordinates: [ 0.956996840000000, 0.634622660000000, 0.171285840000000 ] mass: 35.453000 - symbol: Cl # 73 coordinates: [ 0.372733000000000, 0.270552230000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 74 coordinates: [ 0.705977660000000, 0.419003920000000, 0.942106410000000 ] mass: 35.453000 - symbol: Cl # 75 coordinates: [ 0.043003160000000, 0.365377340000000, 0.671285840000000 ] mass: 35.453000 - symbol: Cl # 76 coordinates: [ 0.549096170000000, 0.523012460000000, 0.323620500000000 ] mass: 35.453000 - symbol: Cl # 77 coordinates: [ 0.925181340000000, 0.343041150000000, 0.438715550000000 ] mass: 35.453000 - symbol: Cl # 78 coordinates: [ 0.901273250000000, 0.106585600000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 79 coordinates: [ 0.450903830000000, 0.476987540000000, 0.676379500000000 ] mass: 35.453000 - symbol: Cl # 80 coordinates: [ 0.043003160000000, 0.134622660000000, 0.171285840000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.120738463050776, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.075897657246142, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.037992855729186 ] # c*unit_cell: lattice: - [ 8.282364830000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.175637249999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.320737959999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.680546770000000, 0.253439490000000, 0.337020480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.728212340000000, 0.577361430000000, 0.053923800000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.271787660000000, 0.422638570000000, 0.553923800000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.319453230000000, 0.753439490000000, 0.162979520000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.271787660000000, 0.077361430000000, 0.446076200000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.271787660000000, 0.422638570000000, 0.946076200000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.812537210000000, 0.907851200000000, 0.152904130000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.187462790000000, 0.407851200000000, 0.152904130000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.728212340000000, 0.922638570000000, 0.946076200000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.319453230000000, 0.746560510000000, 0.837020480000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.728212340000000, 0.922638570000000, 0.553923800000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.187462790000000, 0.092148800000000, 0.652904130000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.187462790000000, 0.407851200000000, 0.347095870000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.812537210000000, 0.907851200000000, 0.347095870000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.812537210000000, 0.592148800000000, 0.652904130000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.812537210000000, 0.592148800000000, 0.847095870000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.680546770000000, 0.246560510000000, 0.837020480000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.187462790000000, 0.092148800000000, 0.847095870000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.271787660000000, 0.077361430000000, 0.053923800000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.319453230000000, 0.753439490000000, 0.337020480000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.319453230000000, 0.746560510000000, 0.662979520000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.728212340000000, 0.577361430000000, 0.446076200000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.680546770000000, 0.253439490000000, 0.162979520000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.680546770000000, 0.246560510000000, 0.662979520000000 ] mass: 132.905452 reduced_to: 24 - symbol: Nd # 25 coordinates: [ 0.760649140000000, 0.580959090000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 26 coordinates: [ 0.239350860000000, 0.080959090000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 26 - symbol: Nd # 27 coordinates: [ 0.291036530000000, 0.750000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 27 - symbol: Nd # 28 coordinates: [ 0.708963470000000, 0.250000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 28 - symbol: Nd # 29 coordinates: [ 0.239350860000000, 0.419040910000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 30 coordinates: [ 0.760649140000000, 0.919040910000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 30 - symbol: Nd # 31 coordinates: [ 0.291036530000000, 0.750000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 31 - symbol: Nd # 32 coordinates: [ 0.708963470000000, 0.250000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.956996840000000, 0.865377340000000, 0.828714160000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.538329220000000, 0.821091840000000, 0.440728880000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.925181340000000, 0.343041150000000, 0.061284450000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.294022340000000, 0.919003920000000, 0.942106410000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.294022340000000, 0.580996080000000, 0.057893590000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.705977660000000, 0.080996080000000, 0.442106410000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.074818660000000, 0.843041150000000, 0.438715550000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.956996840000000, 0.634622660000000, 0.328714160000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.925181340000000, 0.156958850000000, 0.561284450000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.450903830000000, 0.023012460000000, 0.323620500000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.098726750000000, 0.893414400000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.538329220000000, 0.821091840000000, 0.059271120000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.538329220000000, 0.678908160000000, 0.559271120000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.705977660000000, 0.080996080000000, 0.057893590000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.538329220000000, 0.678908160000000, 0.940728880000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.074818660000000, 0.656958850000000, 0.561284450000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.043003160000000, 0.134622660000000, 0.328714160000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.043003160000000, 0.365377340000000, 0.828714160000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.074818660000000, 0.843041150000000, 0.061284450000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.627267000000000, 0.770552230000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.461670780000000, 0.178908160000000, 0.559271120000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.925181340000000, 0.156958850000000, 0.938715550000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.294022340000000, 0.580996080000000, 0.442106410000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.098726750000000, 0.606585600000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.549096170000000, 0.523012460000000, 0.176379500000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.074818660000000, 0.656958850000000, 0.938715550000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.461670780000000, 0.178908160000000, 0.940728880000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.450903830000000, 0.476987540000000, 0.823620500000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.705977660000000, 0.419003920000000, 0.557893590000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.549096170000000, 0.976987540000000, 0.676379500000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.901273250000000, 0.393414400000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.461670780000000, 0.321091840000000, 0.440728880000000 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 65 coordinates: [ 0.956996840000000, 0.865377340000000, 0.671285840000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.627267000000000, 0.729447770000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 66 - symbol: Cl # 67 coordinates: [ 0.461670780000000, 0.321091840000000, 0.059271120000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.549096170000000, 0.976987540000000, 0.823620500000000 ] mass: 35.453000 reduced_to: 68 - symbol: Cl # 69 coordinates: [ 0.450903830000000, 0.023012460000000, 0.176379500000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.294022340000000, 0.919003920000000, 0.557893590000000 ] mass: 35.453000 reduced_to: 70 - symbol: Cl # 71 coordinates: [ 0.372733000000000, 0.229447770000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 72 coordinates: [ 0.956996840000000, 0.634622660000000, 0.171285840000000 ] mass: 35.453000 reduced_to: 72 - symbol: Cl # 73 coordinates: [ 0.372733000000000, 0.270552230000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.705977660000000, 0.419003920000000, 0.942106410000000 ] mass: 35.453000 reduced_to: 74 - symbol: Cl # 75 coordinates: [ 0.043003160000000, 0.365377340000000, 0.671285840000000 ] mass: 35.453000 reduced_to: 75 - symbol: Cl # 76 coordinates: [ 0.549096170000000, 0.523012460000000, 0.323620500000000 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 77 coordinates: [ 0.925181340000000, 0.343041150000000, 0.438715550000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.901273250000000, 0.106585600000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 78 - symbol: Cl # 79 coordinates: [ 0.450903830000000, 0.476987540000000, 0.676379500000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.043003160000000, 0.134622660000000, 0.171285840000000 ] mass: 35.453000 reduced_to: 80supercell: lattice: - [ 8.282364830000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.175637249999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.320737959999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.680546770000000, 0.253439490000000, 0.337020480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.728212340000000, 0.577361430000000, 0.053923800000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.271787660000000, 0.422638570000000, 0.553923800000000 ] mass: 132.905452 reduced_to: 3 - 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