# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b6e1524-45c5-4229-a194-f38050844f1c/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 BaCa(GaO2)4 / Imm2 (44) / materials id 561446](https://mdr.nims.go.jp/datasets/0caf9739-4c43-4518-96c3-d67309e287b6) ## 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: "Imm2" number: 44 Hall_symbol: "I 2 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.104311985000000, 4.582807170000000, 2.579761095000000 ] # a - [ 4.104311985000000, -4.582807170000000, 2.579761095000000 ] # b - [ 4.104311985000000, 4.582807170000000, -2.579761095000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.012419970000000, 0.012419970000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ca # 2 coordinates: [ 0.930308820000000, 0.430308820000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ga # 3 coordinates: [ 0.627095680000000, 0.168559760000000, 0.876399440000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.292160320000000, 0.168559760000000, 0.541464080000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.292160320000000, 0.750696240000000, 0.123600560000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.627095680000000, 0.750696240000000, 0.458535920000000 ] mass: 69.723000 - symbol: O # 7 coordinates: [ 0.264780780000000, 0.396682720000000, 0.459723560000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.936959160000000, 0.805057220000000, 0.540276440000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.574609520000000, 0.384498780000000, 0.809889260000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.574609520000000, 0.764720260000000, 0.190110740000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.936959160000000, 0.396682720000000, 0.131901940000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.264780780000000, 0.805057220000000, 0.868098060000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.418111320000000, 0.092780150000000, 0.325331170000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.767448980000000, 0.092780150000000, 0.674668830000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.109103434085794, 0.193816396785378 ] # a* - [ 0.121823097714634, 0.000000000000000, 0.193816396785378 ] # b* - [ 0.121823097714634, 0.109103434085794, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.208623970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.165614339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.159522190000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.012419970000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.512419970000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.930308820000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.430308820000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ga # 5 coordinates: [ 0.708931760000000, 0.167467680000000, 0.459628000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.708931760000000, 0.832532320000000, 0.459628000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.291068240000000, 0.832532320000000, 0.459628000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.291068240000000, 0.167467680000000, 0.459628000000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.208931760000000, 0.667467680000000, 0.959628000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 10 coordinates: [ 0.208931760000000, 0.332532320000000, 0.959628000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 11 coordinates: [ 0.791068240000000, 0.332532320000000, 0.959628000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 12 coordinates: [ 0.791068240000000, 0.667467680000000, 0.959628000000000 ] mass: 69.723000 reduced_to: 8 - symbol: O # 13 coordinates: [ 0.295812750000000, 0.163910810000000, 0.100869970000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.704187250000000, 0.836089190000000, 0.100869970000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.809889260000000, 0.000000000000000, 0.574609520000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.190110740000000, 0.000000000000000, 0.574609520000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.295812750000000, 0.836089190000000, 0.100869970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.704187250000000, 0.163910810000000, 0.100869970000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.825331170000000, 0.592780150000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.174668830000000, 0.592780150000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.795812750000000, 0.663910810000000, 0.600869970000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.204187250000000, 0.336089190000000, 0.600869970000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.309889260000000, 0.500000000000000, 0.074609520000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.690110740000000, 0.500000000000000, 0.074609520000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.795812750000000, 0.336089190000000, 0.600869970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.204187250000000, 0.663910810000000, 0.600869970000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.325331170000000, 0.092780150000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.674668830000000, 0.092780150000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 16.417247939999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.165614339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.319044379999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.006209985000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.006209985000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.506209985000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.506209985000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.256209985000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.256209985000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.756209985000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.756209985000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.465154410000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.465154410000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.965154410000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.965154410000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.215154410000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.215154410000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.715154410000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.715154410000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ga # 17 coordinates: [ 0.354465880000000, 0.167467680000000, 0.229814000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.854465880000000, 0.167467680000000, 0.229814000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.354465880000000, 0.167467680000000, 0.729814000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.854465880000000, 0.167467680000000, 0.729814000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.354465880000000, 0.832532320000000, 0.229814000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.854465880000000, 0.832532320000000, 0.229814000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.354465880000000, 0.832532320000000, 0.729814000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.854465880000000, 0.832532320000000, 0.729814000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.145534120000000, 0.832532320000000, 0.229814000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.645534120000000, 0.832532320000000, 0.229814000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.145534120000000, 0.832532320000000, 0.729814000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.645534120000000, 0.832532320000000, 0.729814000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.145534120000000, 0.167467680000000, 0.229814000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.645534120000000, 0.167467680000000, 0.229814000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.145534120000000, 0.167467680000000, 0.729814000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.645534120000000, 0.167467680000000, 0.729814000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 33 coordinates: [ 0.104465880000000, 0.667467680000000, 0.479814000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 34 coordinates: [ 0.604465880000000, 0.667467680000000, 0.479814000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 35 coordinates: [ 0.104465880000000, 0.667467680000000, 0.979814000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 36 coordinates: [ 0.604465880000000, 0.667467680000000, 0.979814000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 37 coordinates: [ 0.104465880000000, 0.332532320000000, 0.479814000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 38 coordinates: [ 0.604465880000000, 0.332532320000000, 0.479814000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 39 coordinates: [ 0.104465880000000, 0.332532320000000, 0.979814000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 40 coordinates: [ 0.604465880000000, 0.332532320000000, 0.979814000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 41 coordinates: [ 0.395534120000000, 0.332532320000000, 0.479814000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 42 coordinates: [ 0.895534120000000, 0.332532320000000, 0.479814000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 43 coordinates: [ 0.395534120000000, 0.332532320000000, 0.979814000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 44 coordinates: [ 0.895534120000000, 0.332532320000000, 0.979814000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 45 coordinates: [ 0.395534120000000, 0.667467680000000, 0.479814000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 46 coordinates: [ 0.895534120000000, 0.667467680000000, 0.479814000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 47 coordinates: [ 0.395534120000000, 0.667467680000000, 0.979814000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 48 coordinates: [ 0.895534120000000, 0.667467680000000, 0.979814000000000 ] mass: 69.723000 reduced_to: 29 - symbol: O # 49 coordinates: [ 0.147906375000000, 0.163910810000000, 0.050434985000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.647906375000000, 0.163910810000000, 0.050434985000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.147906375000000, 0.163910810000000, 0.550434985000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.647906375000000, 0.163910810000000, 0.550434985000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.352093625000000, 0.836089190000000, 0.050434985000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.852093625000000, 0.836089190000000, 0.050434985000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.352093625000000, 0.836089190000000, 0.550434985000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.852093625000000, 0.836089190000000, 0.550434985000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.404944630000000, 0.000000000000000, 0.287304760000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.904944630000000, 0.000000000000000, 0.287304760000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.404944630000000, 0.000000000000000, 0.787304760000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.904944630000000, 0.000000000000000, 0.787304760000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.095055370000000, 0.000000000000000, 0.287304760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.595055370000000, 0.000000000000000, 0.287304760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.095055370000000, 0.000000000000000, 0.787304760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.595055370000000, 0.000000000000000, 0.787304760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.147906375000000, 0.836089190000000, 0.050434985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.647906375000000, 0.836089190000000, 0.050434985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.147906375000000, 0.836089190000000, 0.550434985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.647906375000000, 0.836089190000000, 0.550434985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.352093625000000, 0.163910810000000, 0.050434985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.852093625000000, 0.163910810000000, 0.050434985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.352093625000000, 0.163910810000000, 0.550434985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.852093625000000, 0.163910810000000, 0.550434985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.825331170000000, 0.296390075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.825331170000000, 0.296390075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.825331170000000, 0.796390075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.825331170000000, 0.796390075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.174668830000000, 0.296390075000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.174668830000000, 0.296390075000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.174668830000000, 0.796390075000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.174668830000000, 0.796390075000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.397906375000000, 0.663910810000000, 0.300434985000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.897906375000000, 0.663910810000000, 0.300434985000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.397906375000000, 0.663910810000000, 0.800434985000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.897906375000000, 0.663910810000000, 0.800434985000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.102093625000000, 0.336089190000000, 0.300434985000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.602093625000000, 0.336089190000000, 0.300434985000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.102093625000000, 0.336089190000000, 0.800434985000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.602093625000000, 0.336089190000000, 0.800434985000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.154944630000000, 0.500000000000000, 0.037304760000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.654944630000000, 0.500000000000000, 0.037304760000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.154944630000000, 0.500000000000000, 0.537304760000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.654944630000000, 0.500000000000000, 0.537304760000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.345055370000000, 0.500000000000000, 0.037304760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.845055370000000, 0.500000000000000, 0.037304760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.345055370000000, 0.500000000000000, 0.537304760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.845055370000000, 0.500000000000000, 0.537304760000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.397906375000000, 0.336089190000000, 0.300434985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.897906375000000, 0.336089190000000, 0.300434985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.397906375000000, 0.336089190000000, 0.800434985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.897906375000000, 0.336089190000000, 0.800434985000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.102093625000000, 0.663910810000000, 0.300434985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.602093625000000, 0.663910810000000, 0.300434985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.102093625000000, 0.663910810000000, 0.800434985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.602093625000000, 0.663910810000000, 0.800434985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.325331170000000, 0.046390075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.325331170000000, 0.046390075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.325331170000000, 0.546390075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.325331170000000, 0.546390075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.674668830000000, 0.046390075000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.674668830000000, 0.046390075000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.674668830000000, 0.546390075000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.674668830000000, 0.546390075000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ba) - [ 3.022165720000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.583652570000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.487130900000000 ]- # 2 (Ca) - [ 2.415446870000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.630073620000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.405932710000000 ]- # 3 (Ga) - [ 2.471634150000000, 0.063678500000000, -0.382068450000000 ] - [ -0.095979240000000, 2.738652530000000, -0.163757800000000 ] - [ 0.038535120000000, 0.244905650000000, 2.736371940000000 ]- # 4 (Ga) - [ 2.471634150000000, -0.063678500000000, -0.382068450000000 ] - [ 0.095979240000000, 2.738652530000000, 0.163757800000000 ] - [ 0.038535120000000, -0.244905650000000, 2.736371940000000 ]- # 5 (Ga) - [ 2.471634150000000, 0.063678500000000, 0.382068450000000 ] - [ -0.095979240000000, 2.738652530000000, 0.163757800000000 ] - [ -0.038535120000000, -0.244905650000000, 2.736371940000000 ]- # 6 (Ga) - [ 2.471634150000000, -0.063678500000000, 0.382068450000000 ] - [ 0.095979240000000, 2.738652530000000, -0.163757800000000 ] - [ -0.038535120000000, 0.244905650000000, 2.736371940000000 ]- # 7 (O) - [ -1.676653150000000, 0.330859650000000, -0.213061380000000 ] - [ 0.251178720000000, -1.978748970000000, 0.229360910000000 ] - [ -0.103175170000000, 0.183380110000000, -2.256750920000000 ]- # 8 (O) - [ -1.676653150000000, 0.330859650000000, 0.213061380000000 ] - [ 0.251178720000000, -1.978748970000000, -0.229360910000000 ] - [ 0.103175170000000, -0.183380110000000, -2.256750920000000 ]- # 9 (O) - [ -1.680904790000000, -0.000000000000000, -0.226948790000000 ] - [ 0.000000000000000, -2.390237160000000, -0.000000000000000 ] - [ -0.222085060000000, -0.000000000000000, -1.828866570000000 ]- # 10 (O) - [ -1.680904790000000, -0.000000000000000, 0.226948790000000 ] - [ 0.000000000000000, -2.390237160000000, 0.000000000000000 ] - [ 0.222085060000000, 0.000000000000000, -1.828866570000000 ]- # 11 (O) - [ -1.676653150000000, -0.330859650000000, -0.213061380000000 ] - 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