# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0732cfce-1aee-4741-9f9e-6ef3d4301b41/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 Ga2PbO4 / Cc (9) / materials id 561013](https://mdr.nims.go.jp/datasets/10ddf50a-1020-4fe7-9103-23c045efd029) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.625974945000000, -4.682479665000000, -0.000610050000000 ] # a - [ 2.625974945000000, 4.682479665000000, -0.000610050000000 ] # b - [ 0.002315770000000, 0.000000000000000, 8.563841849999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.289039430000000, 0.635884030000000, 0.942208500000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.289419400000000, 0.635519400000000, 0.546750170000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.635519400000000, 0.289419400000000, 0.046750170000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.635884030000000, 0.289039430000000, 0.442208500000000 ] mass: 69.723000 - symbol: Pb # 5 coordinates: [ 0.976400200000000, 0.027021860000000, 0.744686280000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.027021860000000, 0.976400200000000, 0.244686280000000 ] mass: 207.200000 - symbol: O # 7 coordinates: [ 0.319007620000000, 0.319476660000000, 0.994659530000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.992254710000000, 0.630216410000000, 0.055002930000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.630216410000000, 0.992254710000000, 0.555002930000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.319476660000000, 0.319007620000000, 0.494659530000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.992789660000000, 0.629597500000000, 0.433670600000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.126170380000000, 0.512133700000000, 0.744450810000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.512133700000000, 0.126170380000000, 0.244450810000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.629597500000000, 0.992789660000000, 0.933670600000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.190405460471647, -0.106781029661984, -0.000051488019153 ] # a* - [ 0.190405460471647, 0.106781029661984, -0.000051488019153 ] # b* - [ 0.000027127276098, 0.000000000000000, 0.116770014520932 ] # c*unit_cell: lattice: - [ 5.251949890000000, 0.000000000000000, -0.001220100000000 ] # a - [ 0.000000000000000, 9.364959330000000, 0.000000000000000 ] # b - [ 0.002315770000000, 0.000000000000000, 8.563841849999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.962461730000000, 0.673422300000000, 0.942208500000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.962469400000000, 0.673050000000000, 0.546750170000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.462469400000000, 0.826950000000000, 0.046750170000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.462461730000000, 0.826577700000000, 0.442208500000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.462461730000000, 0.173422300000000, 0.942208500000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.462469400000000, 0.173050000000000, 0.546750170000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.962469400000000, 0.326950000000000, 0.046750170000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.962461730000000, 0.326577700000000, 0.442208500000000 ] mass: 69.723000 reduced_to: 4 - symbol: Pb # 9 coordinates: [ 0.501711030000000, 0.525310830000000, 0.744686280000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.001711030000000, 0.974689170000000, 0.244686280000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.001711030000000, 0.025310830000000, 0.744686280000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.501711030000000, 0.474689170000000, 0.244686280000000 ] mass: 207.200000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.819242140000000, 0.500234520000000, 0.994659530000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.811235560000000, 0.818980850000000, 0.055002930000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.311235560000000, 0.681019150000000, 0.555002930000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.319242140000000, 0.999765480000000, 0.494659530000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.811193580000000, 0.818403920000000, 0.433670600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.819152040000000, 0.692981660000000, 0.744450810000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.319152040000000, 0.807018340000000, 0.244450810000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.311193580000000, 0.681596080000000, 0.933670600000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.319242140000000, 0.000234520000000, 0.994659530000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.311235560000000, 0.318980850000000, 0.055002930000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.811235560000000, 0.181019150000000, 0.555002930000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.819242140000000, 0.499765480000000, 0.494659530000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.311193580000000, 0.318403920000000, 0.433670600000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.319152040000000, 0.192981660000000, 0.744450810000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 27 coordinates: [ 0.819152040000000, 0.307018340000000, 0.244450810000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.811193580000000, 0.181596080000000, 0.933670600000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.503899779999999, 0.000000000000000, -0.002440200000000 ] # a - [ 0.000000000000000, 9.364959330000000, 0.000000000000000 ] # b - [ 0.004631540000000, 0.000000000000000, 17.127683699999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.481230865000000, 0.673422300000000, 0.471104250000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.981230865000000, 0.673422300000000, 0.471104250000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.481230865000000, 0.673422300000000, 0.971104250000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.981230865000000, 0.673422300000000, 0.971104250000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.481234700000000, 0.673050000000000, 0.273375085000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.981234700000000, 0.673050000000000, 0.273375085000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.481234700000000, 0.673050000000000, 0.773375085000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.981234700000000, 0.673050000000000, 0.773375085000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.231234700000000, 0.826950000000000, 0.023375085000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.731234700000000, 0.826950000000000, 0.023375085000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.231234700000000, 0.826950000000000, 0.523375085000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.731234700000000, 0.826950000000000, 0.523375085000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.231230865000000, 0.826577700000000, 0.221104250000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.731230865000000, 0.826577700000000, 0.221104250000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.231230865000000, 0.826577700000000, 0.721104250000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.731230865000000, 0.826577700000000, 0.721104250000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.231230865000000, 0.173422300000000, 0.471104250000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.731230865000000, 0.173422300000000, 0.471104250000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.231230865000000, 0.173422300000000, 0.971104250000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.731230865000000, 0.173422300000000, 0.971104250000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 21 coordinates: [ 0.231234700000000, 0.173050000000000, 0.273375085000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 22 coordinates: [ 0.731234700000000, 0.173050000000000, 0.273375085000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 23 coordinates: [ 0.231234700000000, 0.173050000000000, 0.773375085000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 24 coordinates: [ 0.731234700000000, 0.173050000000000, 0.773375085000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 25 coordinates: [ 0.481234700000000, 0.326950000000000, 0.023375085000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.981234700000000, 0.326950000000000, 0.023375085000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 27 coordinates: [ 0.481234700000000, 0.326950000000000, 0.523375085000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 28 coordinates: [ 0.981234700000000, 0.326950000000000, 0.523375085000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 29 coordinates: [ 0.481230865000000, 0.326577700000000, 0.221104250000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 30 coordinates: [ 0.981230865000000, 0.326577700000000, 0.221104250000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 31 coordinates: [ 0.481230865000000, 0.326577700000000, 0.721104250000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 32 coordinates: [ 0.981230865000000, 0.326577700000000, 0.721104250000000 ] mass: 69.723000 reduced_to: 13 - symbol: Pb # 33 coordinates: [ 0.250855515000000, 0.525310830000000, 0.372343140000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.750855515000000, 0.525310830000000, 0.372343140000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.250855515000000, 0.525310830000000, 0.872343140000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.750855515000000, 0.525310830000000, 0.872343140000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.000855515000000, 0.974689170000000, 0.122343140000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.500855515000000, 0.974689170000000, 0.122343140000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.000855515000000, 0.974689170000000, 0.622343140000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.500855515000000, 0.974689170000000, 0.622343140000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.000855515000000, 0.025310830000000, 0.372343140000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 42 coordinates: [ 0.500855515000000, 0.025310830000000, 0.372343140000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 43 coordinates: [ 0.000855515000000, 0.025310830000000, 0.872343140000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 44 coordinates: [ 0.500855515000000, 0.025310830000000, 0.872343140000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 45 coordinates: [ 0.250855515000000, 0.474689170000000, 0.122343140000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 46 coordinates: [ 0.750855515000000, 0.474689170000000, 0.122343140000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 47 coordinates: [ 0.250855515000000, 0.474689170000000, 0.622343140000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 48 coordinates: [ 0.750855515000000, 0.474689170000000, 0.622343140000000 ] mass: 207.200000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.409621070000000, 0.500234520000000, 0.497329765000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.909621070000000, 0.500234520000000, 0.497329765000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.409621070000000, 0.500234520000000, 0.997329765000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.909621070000000, 0.500234520000000, 0.997329765000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.405617780000000, 0.818980850000000, 0.027501465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.905617780000000, 0.818980850000000, 0.027501465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.405617780000000, 0.818980850000000, 0.527501465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.905617780000000, 0.818980850000000, 0.527501465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.155617780000000, 0.681019150000000, 0.277501465000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.655617780000000, 0.681019150000000, 0.277501465000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.155617780000000, 0.681019150000000, 0.777501465000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.655617780000000, 0.681019150000000, 0.777501465000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.159621070000000, 0.999765480000000, 0.247329765000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.659621070000000, 0.999765480000000, 0.247329765000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.159621070000000, 0.999765480000000, 0.747329765000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.659621070000000, 0.999765480000000, 0.747329765000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.405596790000000, 0.818403920000000, 0.216835300000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.905596790000000, 0.818403920000000, 0.216835300000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.405596790000000, 0.818403920000000, 0.716835300000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.905596790000000, 0.818403920000000, 0.716835300000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.409576020000000, 0.692981660000000, 0.372225405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.909576020000000, 0.692981660000000, 0.372225405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.409576020000000, 0.692981660000000, 0.872225405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.909576020000000, 0.692981660000000, 0.872225405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.159576020000000, 0.807018340000000, 0.122225405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.659576020000000, 0.807018340000000, 0.122225405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.159576020000000, 0.807018340000000, 0.622225405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.659576020000000, 0.807018340000000, 0.622225405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.155596790000000, 0.681596080000000, 0.466835300000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.655596790000000, 0.681596080000000, 0.466835300000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.155596790000000, 0.681596080000000, 0.966835300000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.655596790000000, 0.681596080000000, 0.966835300000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.159621070000000, 0.000234520000000, 0.497329765000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.659621070000000, 0.000234520000000, 0.497329765000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.159621070000000, 0.000234520000000, 0.997329765000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.659621070000000, 0.000234520000000, 0.997329765000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.155617780000000, 0.318980850000000, 0.027501465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.655617780000000, 0.318980850000000, 0.027501465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.155617780000000, 0.318980850000000, 0.527501465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.655617780000000, 0.318980850000000, 0.527501465000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.405617780000000, 0.181019150000000, 0.277501465000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.905617780000000, 0.181019150000000, 0.277501465000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.405617780000000, 0.181019150000000, 0.777501465000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.905617780000000, 0.181019150000000, 0.777501465000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.409621070000000, 0.499765480000000, 0.247329765000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.909621070000000, 0.499765480000000, 0.247329765000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.409621070000000, 0.499765480000000, 0.747329765000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.909621070000000, 0.499765480000000, 0.747329765000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.155596790000000, 0.318403920000000, 0.216835300000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.655596790000000, 0.318403920000000, 0.216835300000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.155596790000000, 0.318403920000000, 0.716835300000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.655596790000000, 0.318403920000000, 0.716835300000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.159576020000000, 0.192981660000000, 0.372225405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.659576020000000, 0.192981660000000, 0.372225405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.159576020000000, 0.192981660000000, 0.872225405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.659576020000000, 0.192981660000000, 0.872225405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.409576020000000, 0.307018340000000, 0.122225405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.909576020000000, 0.307018340000000, 0.122225405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.409576020000000, 0.307018340000000, 0.622225405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.909576020000000, 0.307018340000000, 0.622225405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.405596790000000, 0.181596080000000, 0.466835300000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.905596790000000, 0.181596080000000, 0.466835300000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.405596790000000, 0.181596080000000, 0.966835300000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.905596790000000, 0.181596080000000, 0.966835300000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ga) - [ 2.989637720000000, 0.089106800000000, 0.046017230000000 ] - [ 0.137606810000000, 2.828755670000000, 0.124771150000000 ] - [ -0.041539610000000, 0.031320630000000, 2.590249460000000 ]- # 2 (Ga) - [ 2.991048710000000, 0.087482380000000, -0.046942680000000 ] - [ 0.136400460000000, 2.826316310000000, -0.125974840000000 ] - [ 0.041050190000000, -0.029818540000000, 2.591741700000000 ]- # 3 (Ga) - [ 2.991048710000000, -0.087482380000000, -0.046942680000000 ] - [ -0.136400460000000, 2.826316310000000, 0.125974840000000 ] - [ 0.041050190000000, 0.029818540000000, 2.591741700000000 ]- # 4 (Ga) - [ 2.989637720000000, -0.089106800000000, 0.046017230000000 ] - [ -0.137606810000000, 2.828755670000000, -0.124771150000000 ] - [ -0.041539610000000, -0.031320630000000, 2.590249460000000 ]- # 5 (Pb) - [ 2.726467660000000, -0.008756240000000, -0.000149890000000 ] - [ -0.116447040000000, 2.746201400000000, -0.001285930000000 ] - [ -0.000426700000000, -0.000406100000000, 3.559750740000000 ]- # 6 (Pb) - [ 2.726467660000000, 0.008756240000000, -0.000149890000000 ] - 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