# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/03f62023-9e80-47c6-b2b7-388d48e922ff/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 Ba3Ta2CdO9 / P-3m1 (164) / materials id 554669](https://mdr.nims.go.jp/datasets/44de3751-5cb2-4c56-bba9-8fdb69f89ba1) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.874764900000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.937382450000000, 5.087695640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.263329980000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.337939680000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.662060320000000 ] mass: 137.327000 - symbol: Ta # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.167084470000000 ] mass: 180.947880 - symbol: Ta # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832915530000000 ] mass: 180.947880 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: O # 7 coordinates: [ 0.352455680000000, 0.176227840000000, 0.686363800000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.823772160000000, 0.647544320000000, 0.686363800000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.176227840000000, 0.352455680000000, 0.313636200000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.176227840000000, 0.823772160000000, 0.313636200000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.647544320000000, 0.823772160000000, 0.313636200000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.823772160000000, 0.176227840000000, 0.686363800000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.170219577637907, 0.098276319060627, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.196552638121254, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137677897431833 ] # c*unit_cell: lattice: - [ 5.874764900000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.937382450000000, 5.087695640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.263329980000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.337939680000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.662060320000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.167084470000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832915530000000 ] mass: 180.947880 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.352455680000000, 0.176227840000000, 0.686363800000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.823772160000000, 0.647544320000000, 0.686363800000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.176227840000000, 0.352455680000000, 0.313636200000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.176227840000000, 0.823772160000000, 0.313636200000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.647544320000000, 0.823772160000000, 0.313636200000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.823772160000000, 0.176227840000000, 0.686363800000000 ] 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, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15supercell: lattice: - [ 11.749529799999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.874764900000000, 10.175391279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.526659960000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.168969840000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.168969840000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.168969840000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.168969840000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.668969840000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.668969840000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.668969840000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.668969840000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.331030160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.331030160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.331030160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.331030160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.831030160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.831030160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.831030160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.831030160000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ta # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.083542235000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.083542235000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.083542235000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.083542235000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.583542235000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.583542235000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.583542235000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.583542235000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.416457765000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.416457765000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.416457765000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.416457765000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.916457765000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.916457765000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.916457765000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.916457765000000 ] mass: 180.947880 reduced_to: 33 - symbol: Cd # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.176227840000000, 0.088113920000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.676227840000000, 0.088113920000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.176227840000000, 0.588113920000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.676227840000000, 0.588113920000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.176227840000000, 0.088113920000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.676227840000000, 0.088113920000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.176227840000000, 0.588113920000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.676227840000000, 0.588113920000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.411886080000000, 0.323772160000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.911886080000000, 0.323772160000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.411886080000000, 0.823772160000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.911886080000000, 0.823772160000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.411886080000000, 0.323772160000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.911886080000000, 0.323772160000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.411886080000000, 0.823772160000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.911886080000000, 0.823772160000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.088113920000000, 0.176227840000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.588113920000000, 0.176227840000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.088113920000000, 0.676227840000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.588113920000000, 0.676227840000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.088113920000000, 0.176227840000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.588113920000000, 0.176227840000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.088113920000000, 0.676227840000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.588113920000000, 0.676227840000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.088113920000000, 0.411886080000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.588113920000000, 0.411886080000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.088113920000000, 0.911886080000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.588113920000000, 0.911886080000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.088113920000000, 0.411886080000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.588113920000000, 0.411886080000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.088113920000000, 0.911886080000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.588113920000000, 0.911886080000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.323772160000000, 0.411886080000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.823772160000000, 0.411886080000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.323772160000000, 0.911886080000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.823772160000000, 0.911886080000000, 0.156818100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.323772160000000, 0.411886080000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.823772160000000, 0.411886080000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.323772160000000, 0.911886080000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.823772160000000, 0.911886080000000, 0.656818100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.411886080000000, 0.088113920000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.911886080000000, 0.088113920000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.411886080000000, 0.588113920000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.911886080000000, 0.588113920000000, 0.343181900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.411886080000000, 0.088113920000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.911886080000000, 0.088113920000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.411886080000000, 0.588113920000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.911886080000000, 0.588113920000000, 0.843181900000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 113born_effective_charge:- # 1 (Ba) - [ 2.713098530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.713098530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.020274620000000 ]- # 2 (Ba) - [ 2.997417360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.997417360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.269624970000000 ]- # 3 (Ba) - [ 2.713098530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.713098530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.020274620000001 ]- # 4 (Ta) - [ 6.923155730000000, 0.000000000000000, 0.000000000000000 ] - 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