# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/436a587c-49b7-4f8d-8a21-37eef957ab86/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 KBa4Ti5O14F / P4/mmm (123) / materials id 40677](https://mdr.nims.go.jp/datasets/d4e5e2d0-09fd-4fb7-820e-2c3cd72fd9ff) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.963193680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.963193680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.077118389999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.698793150000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.900016200000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.099983800000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.301206850000000 ] mass: 137.327000 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.800841490000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.199158510000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.397775480000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.602224520000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.800841490000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.700829570000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.199158510000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.099692400000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.900307600000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.397775480000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.602224520000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.299170430000000 ] mass: 15.999400 - symbol: Ti # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.801293130000000 ] mass: 47.867000 - symbol: Ti # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.198706870000000 ] mass: 47.867000 - symbol: Ti # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.604876620000000 ] mass: 47.867000 - symbol: Ti # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.395123380000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.252321758849797, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.252321758849797, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.049807944575257 ] # c*unit_cell: lattice: - [ 3.963193680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.963193680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.077118389999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.698793150000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.900016200000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.099983800000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.301206850000000 ] mass: 137.327000 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.800841490000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.199158510000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.397775480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.602224520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.800841490000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.700829570000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.199158510000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.099692400000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.900307600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.397775480000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.602224520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.299170430000000 ] mass: 15.999400 reduced_to: 20 - symbol: Ti # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.801293130000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.198706870000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.604876620000000 ] mass: 47.867000 reduced_to: 24 - symbol: Ti # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.395123380000000 ] mass: 47.867000 reduced_to: 25supercell: lattice: - [ 7.926387360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.926387360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.077118389999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.698793150000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.698793150000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.698793150000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.698793150000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.900016200000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.900016200000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.900016200000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.900016200000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.099983800000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.099983800000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.099983800000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.099983800000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.301206850000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.301206850000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.301206850000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.301206850000000 ] mass: 137.327000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.800841490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.800841490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.800841490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.800841490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.199158510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.199158510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.199158510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.199158510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.397775480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.397775480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.397775480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.397775480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.602224520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.602224520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.602224520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.602224520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.800841490000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.800841490000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.800841490000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.800841490000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.700829570000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.700829570000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.700829570000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.700829570000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.199158510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.199158510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.199158510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.199158510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.099692400000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.099692400000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.099692400000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.099692400000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.900307600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.900307600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.900307600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.900307600000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.397775480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.397775480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.397775480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.397775480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.602224520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.602224520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.602224520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.602224520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.299170430000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.299170430000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.299170430000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.299170430000000 ] mass: 15.999400 reduced_to: 77 - symbol: Ti # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.801293130000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.801293130000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.801293130000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.801293130000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.198706870000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.198706870000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.198706870000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.198706870000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 89 - symbol: Ti # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.604876620000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.604876620000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.604876620000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.604876620000000 ] mass: 47.867000 reduced_to: 93 - symbol: Ti # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.395123380000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.395123380000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.395123380000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.395123380000000 ] mass: 47.867000 reduced_to: 97born_effective_charge:- # 1 (Ba) - [ 2.724638820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.724638820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.292174890000000 ]- # 2 (Ba) - [ 2.760466850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.760466850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.231292670000000 ]- # 3 (Ba) - [ 2.760466850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.760466850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.231292670000000 ]- # 4 (Ba) - [ 2.724638820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.724638820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.292174890000000 ]- # 5 (F) - [ -1.117706650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.117706650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.611443120000000 ]- # 6 (K) - [ 1.129711130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.129711130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.168715460000000 ]- # 7 (O) - [ -6.183361040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.167067120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.771103560000000 ]- # 8 (O) - [ -6.127128620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.172738750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.751461770000000 ]- # 9 (O) - [ -6.183361040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.167067120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.771103560000000 ]- # 10 (O) - [ -6.539482190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.068981100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.886768450000000 ]- # 11 (O) - [ -6.539482190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.068981100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.886768450000000 ]- # 12 (O) - [ -2.167067120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.183361040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.771103560000000 ]- # 13 (O) - [ -2.095635740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.095635740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.819776720000000 ]- # 14 (O) - [ -2.172738750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.127128620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.751461770000000 ]- # 15 (O) - [ -2.167067120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.183361040000000, 0.000000000000000 ] - 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