# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a3652ec-f72b-40b3-a830-5deec82db268/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 CsAlSiO4 / Pnma (62) / materials id 561457](https://mdr.nims.go.jp/datasets/aa43a312-db8c-4825-b2e4-779f04ddeb69) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.778246970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.462080400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.540608480000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000246270000000, 0.750000000000000, 0.202224590000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.999753730000000, 0.250000000000000, 0.797775410000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.499753730000000, 0.250000000000000, 0.702224590000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.500246270000000, 0.750000000000000, 0.297775410000000 ] mass: 132.905452 - symbol: Al # 5 coordinates: [ 0.813555690000000, 0.750000000000000, 0.583345450000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.313555690000000, 0.750000000000000, 0.916654550000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.186444310000000, 0.250000000000000, 0.416654550000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.686444310000000, 0.250000000000000, 0.083345450000000 ] mass: 26.981539 - symbol: Si # 9 coordinates: [ 0.305154330000000, 0.250000000000000, 0.082164060000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.805154330000000, 0.250000000000000, 0.417835940000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.194845670000000, 0.750000000000000, 0.582164060000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.694845670000000, 0.750000000000000, 0.917835940000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.754973870000000, 0.750000000000000, 0.757148190000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.261702210000000, 0.507977470000000, 0.501778060000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.261702210000000, 0.992022530000000, 0.501778060000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.761702210000000, 0.992022530000000, 0.998221940000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.254973870000000, 0.750000000000000, 0.742851810000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.245026130000000, 0.250000000000000, 0.242851810000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.738297790000000, 0.492022530000000, 0.498221940000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.745026130000000, 0.250000000000000, 0.257148190000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.738297790000000, 0.007977470000000, 0.498221940000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.238297790000000, 0.007977470000000, 0.001778060000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.989286450000000, 0.250000000000000, 0.419282780000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.761702210000000, 0.507977470000000, 0.998221940000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.238297790000000, 0.492022530000000, 0.001778060000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.010713550000000, 0.750000000000000, 0.580717220000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.489286450000000, 0.250000000000000, 0.080717220000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.510713550000000, 0.750000000000000, 0.919282780000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.113917961458312, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.183080424813959, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.104815117620255 ] # c*unit_cell: lattice: - [ 8.778246970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.462080400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.540608480000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000246270000000, 0.750000000000000, 0.202224590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.999753730000000, 0.250000000000000, 0.797775410000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.499753730000000, 0.250000000000000, 0.702224590000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500246270000000, 0.750000000000000, 0.297775410000000 ] mass: 132.905452 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.813555690000000, 0.750000000000000, 0.583345450000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.313555690000000, 0.750000000000000, 0.916654550000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.186444310000000, 0.250000000000000, 0.416654550000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.686444310000000, 0.250000000000000, 0.083345450000000 ] mass: 26.981539 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.305154330000000, 0.250000000000000, 0.082164060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.805154330000000, 0.250000000000000, 0.417835940000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.194845670000000, 0.750000000000000, 0.582164060000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.694845670000000, 0.750000000000000, 0.917835940000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.754973870000000, 0.750000000000000, 0.757148190000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.261702210000000, 0.507977470000000, 0.501778060000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.261702210000000, 0.992022530000000, 0.501778060000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.761702210000000, 0.992022530000000, 0.998221940000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.254973870000000, 0.750000000000000, 0.742851810000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.245026130000000, 0.250000000000000, 0.242851810000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.738297790000000, 0.492022530000000, 0.498221940000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.745026130000000, 0.250000000000000, 0.257148190000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.738297790000000, 0.007977470000000, 0.498221940000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.238297790000000, 0.007977470000000, 0.001778060000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.989286450000000, 0.250000000000000, 0.419282780000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.761702210000000, 0.507977470000000, 0.998221940000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.238297790000000, 0.492022530000000, 0.001778060000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.010713550000000, 0.750000000000000, 0.580717220000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.489286450000000, 0.250000000000000, 0.080717220000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.510713550000000, 0.750000000000000, 0.919282780000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 17.556493939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.924160799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.540608480000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000123135000000, 0.375000000000000, 0.202224590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500123135000000, 0.375000000000000, 0.202224590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000123135000000, 0.875000000000000, 0.202224590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500123135000000, 0.875000000000000, 0.202224590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.499876865000000, 0.125000000000000, 0.797775410000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.999876865000000, 0.125000000000000, 0.797775410000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.499876865000000, 0.625000000000000, 0.797775410000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.999876865000000, 0.625000000000000, 0.797775410000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.249876865000000, 0.125000000000000, 0.702224590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.749876865000000, 0.125000000000000, 0.702224590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.249876865000000, 0.625000000000000, 0.702224590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.749876865000000, 0.625000000000000, 0.702224590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.250123135000000, 0.375000000000000, 0.297775410000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.750123135000000, 0.375000000000000, 0.297775410000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.250123135000000, 0.875000000000000, 0.297775410000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.750123135000000, 0.875000000000000, 0.297775410000000 ] mass: 132.905452 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.406777845000000, 0.375000000000000, 0.583345450000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.906777845000000, 0.375000000000000, 0.583345450000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.406777845000000, 0.875000000000000, 0.583345450000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.906777845000000, 0.875000000000000, 0.583345450000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.156777845000000, 0.375000000000000, 0.916654550000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.656777845000000, 0.375000000000000, 0.916654550000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.156777845000000, 0.875000000000000, 0.916654550000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.656777845000000, 0.875000000000000, 0.916654550000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.093222155000000, 0.125000000000000, 0.416654550000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.593222155000000, 0.125000000000000, 0.416654550000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.093222155000000, 0.625000000000000, 0.416654550000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.593222155000000, 0.625000000000000, 0.416654550000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.343222155000000, 0.125000000000000, 0.083345450000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.843222155000000, 0.125000000000000, 0.083345450000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.343222155000000, 0.625000000000000, 0.083345450000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.843222155000000, 0.625000000000000, 0.083345450000000 ] mass: 26.981539 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.152577165000000, 0.125000000000000, 0.082164060000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.652577165000000, 0.125000000000000, 0.082164060000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.152577165000000, 0.625000000000000, 0.082164060000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.652577165000000, 0.625000000000000, 0.082164060000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.402577165000000, 0.125000000000000, 0.417835940000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.902577165000000, 0.125000000000000, 0.417835940000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.402577165000000, 0.625000000000000, 0.417835940000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.902577165000000, 0.625000000000000, 0.417835940000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.097422835000000, 0.375000000000000, 0.582164060000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.597422835000000, 0.375000000000000, 0.582164060000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.097422835000000, 0.875000000000000, 0.582164060000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.597422835000000, 0.875000000000000, 0.582164060000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.347422835000000, 0.375000000000000, 0.917835940000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.847422835000000, 0.375000000000000, 0.917835940000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.347422835000000, 0.875000000000000, 0.917835940000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.847422835000000, 0.875000000000000, 0.917835940000000 ] mass: 28.085500 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.377486935000000, 0.375000000000000, 0.757148190000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.877486935000000, 0.375000000000000, 0.757148190000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.377486935000000, 0.875000000000000, 0.757148190000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.877486935000000, 0.875000000000000, 0.757148190000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.130851105000000, 0.253988735000000, 0.501778060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.630851105000000, 0.253988735000000, 0.501778060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.130851105000000, 0.753988735000000, 0.501778060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.630851105000000, 0.753988735000000, 0.501778060000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.130851105000000, 0.496011265000000, 0.501778060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.630851105000000, 0.496011265000000, 0.501778060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.130851105000000, 0.996011265000000, 0.501778060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.630851105000000, 0.996011265000000, 0.501778060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.380851105000000, 0.496011265000000, 0.998221940000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.880851105000000, 0.496011265000000, 0.998221940000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.380851105000000, 0.996011265000000, 0.998221940000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.880851105000000, 0.996011265000000, 0.998221940000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.127486935000000, 0.375000000000000, 0.742851810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.627486935000000, 0.375000000000000, 0.742851810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.127486935000000, 0.875000000000000, 0.742851810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.627486935000000, 0.875000000000000, 0.742851810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.122513065000000, 0.125000000000000, 0.242851810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.622513065000000, 0.125000000000000, 0.242851810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.122513065000000, 0.625000000000000, 0.242851810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.622513065000000, 0.625000000000000, 0.242851810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.369148895000000, 0.246011265000000, 0.498221940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.869148895000000, 0.246011265000000, 0.498221940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.369148895000000, 0.746011265000000, 0.498221940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.869148895000000, 0.746011265000000, 0.498221940000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.372513065000000, 0.125000000000000, 0.257148190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.872513065000000, 0.125000000000000, 0.257148190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.372513065000000, 0.625000000000000, 0.257148190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.872513065000000, 0.625000000000000, 0.257148190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.369148895000000, 0.003988735000000, 0.498221940000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.869148895000000, 0.003988735000000, 0.498221940000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.369148895000000, 0.503988735000000, 0.498221940000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.869148895000000, 0.503988735000000, 0.498221940000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.119148895000000, 0.003988735000000, 0.001778060000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.619148895000000, 0.003988735000000, 0.001778060000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.119148895000000, 0.503988735000000, 0.001778060000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.619148895000000, 0.503988735000000, 0.001778060000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.494643225000000, 0.125000000000000, 0.419282780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.994643225000000, 0.125000000000000, 0.419282780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.494643225000000, 0.625000000000000, 0.419282780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.994643225000000, 0.625000000000000, 0.419282780000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.380851105000000, 0.253988735000000, 0.998221940000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.880851105000000, 0.253988735000000, 0.998221940000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.380851105000000, 0.753988735000000, 0.998221940000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.880851105000000, 0.753988735000000, 0.998221940000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.119148895000000, 0.246011265000000, 0.001778060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.619148895000000, 0.246011265000000, 0.001778060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.119148895000000, 0.746011265000000, 0.001778060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.619148895000000, 0.746011265000000, 0.001778060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.005356775000000, 0.375000000000000, 0.580717220000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.505356775000000, 0.375000000000000, 0.580717220000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.005356775000000, 0.875000000000000, 0.580717220000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.505356775000000, 0.875000000000000, 0.580717220000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.244643225000000, 0.125000000000000, 0.080717220000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.744643225000000, 0.125000000000000, 0.080717220000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.244643225000000, 0.625000000000000, 0.080717220000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.744643225000000, 0.625000000000000, 0.080717220000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.255356775000000, 0.375000000000000, 0.919282780000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.755356775000000, 0.375000000000000, 0.919282780000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.255356775000000, 0.875000000000000, 0.919282780000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.755356775000000, 0.875000000000000, 0.919282780000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.379976900000000, 0.000000000000000, 0.003273280000000 ] - [ 0.000000000000000, 1.340267690000000, 0.000000000000000 ] - [ 0.004263900000000, 0.000000000000000, 1.346042100000000 ]- # 2 (Cs) - [ 1.379976900000000, 0.000000000000000, 0.003273280000000 ] - [ 0.000000000000000, 1.340267690000000, 0.000000000000000 ] - [ 0.004263900000000, 0.000000000000000, 1.346042100000000 ]- # 3 (Cs) - [ 1.379976900000000, 0.000000000000000, -0.003273280000000 ] - [ 0.000000000000000, 1.340267690000000, 0.000000000000000 ] - [ -0.004263900000000, 0.000000000000000, 1.346042100000000 ]- # 4 (Cs) - [ 1.379976900000000, 0.000000000000000, -0.003273280000000 ] - [ 0.000000000000000, 1.340267690000000, 0.000000000000000 ] - [ -0.004263900000000, 0.000000000000000, 1.346042100000000 ]- # 5 (Al) - [ 2.616515430000000, 0.000000000000000, -0.205423010000000 ] - 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