# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e13c484e-4524-4c9e-bbd4-6b5183386f0c/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 Al(HO)3 / Cm (8) / materials id 626497](https://mdr.nims.go.jp/datasets/5aafb19f-b092-4b9a-bb9c-f1890268bf70) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"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: - [ 2.421424975000000, -4.463050765000000, 0.002352140000000 ] # a - [ 2.421424975000000, 4.463050765000000, 0.002352140000000 ] # b - [ -0.042583990000000, 0.000000000000000, 4.600045520000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.359768450000000, 0.685300670000000, 0.998438600000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.685300670000000, 0.359768450000000, 0.998438600000000 ] mass: 26.981539 - symbol: H # 3 coordinates: [ 0.181116690000000, 0.960907050000000, 0.276306980000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.960907050000000, 0.181116690000000, 0.276306980000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.604718730000000, 0.604718730000000, 0.424345250000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.566049240000000, 0.020501000000000, 0.580572380000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.020501000000000, 0.566049240000000, 0.580572380000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.177391960000000, 0.177391960000000, 0.752053360000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.394909850000000, 0.013560150000000, 0.238892990000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.013560150000000, 0.394909850000000, 0.238892990000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.678969100000000, 0.678969100000000, 0.223667640000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.655785320000000, 0.026352660000000, 0.776043450000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.026352660000000, 0.655785320000000, 0.776043450000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.379401110000000, 0.379401110000000, 0.780152880000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.206488125378576, -0.112030990980673, 0.001911522011687 ] # a* - [ 0.206488125378576, 0.112030990980673, 0.001911522011687 ] # b* - [ -0.000211167031768, 0.000000000000000, 0.217387198304340 ] # c*unit_cell: lattice: - [ 4.842849950000000, 0.000000000000000, 0.004704280000000 ] # a - [ 0.000000000000000, 8.926101530000000, 0.000000000000000 ] # b - [ -0.042583990000000, 0.000000000000000, 4.600045520000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.522534560000000, 0.162766110000000, 0.998438600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.022534560000000, 0.337233890000000, 0.998438600000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.022534560000000, 0.662766110000000, 0.998438600000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.522534560000000, 0.837233890000000, 0.998438600000000 ] mass: 26.981539 reduced_to: 2 - symbol: H # 5 coordinates: [ 0.571011870000000, 0.389895180000000, 0.276306980000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.071011870000000, 0.110104820000000, 0.276306980000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.604718730000000, 0.000000000000000, 0.424345250000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.793275120000000, 0.227225880000000, 0.580572380000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.293275120000000, 0.272774120000000, 0.580572380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.677391960000000, 0.500000000000000, 0.752053360000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.071011870000000, 0.889895180000000, 0.276306980000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.571011870000000, 0.610104820000000, 0.276306980000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.104718730000000, 0.500000000000000, 0.424345250000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 14 coordinates: [ 0.293275120000000, 0.727225880000000, 0.580572380000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 15 coordinates: [ 0.793275120000000, 0.772774120000000, 0.580572380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.177391960000000, 0.000000000000000, 0.752053360000000 ] mass: 1.007940 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.704235000000000, 0.309325150000000, 0.238892990000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.204235000000000, 0.190674850000000, 0.238892990000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.678969100000000, 0.000000000000000, 0.223667640000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.841068990000000, 0.185283670000000, 0.776043450000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.341068990000000, 0.314716330000000, 0.776043450000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.879401110000000, 0.500000000000000, 0.780152880000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.204235000000000, 0.809325150000000, 0.238892990000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.704235000000000, 0.690674850000000, 0.238892990000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.178969100000000, 0.500000000000000, 0.223667640000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.341068990000000, 0.685283670000000, 0.776043450000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 27 coordinates: [ 0.841068990000000, 0.814716330000000, 0.776043450000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 28 coordinates: [ 0.379401110000000, 0.000000000000000, 0.780152880000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 9.685699899999999, 0.000000000000000, 0.009408560000000 ] # a - [ 0.000000000000000, 8.926101530000000, 0.000000000000000 ] # b - [ -0.085167980000000, 0.000000000000000, 9.200091040000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.261267280000000, 0.162766110000000, 0.499219300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.761267280000000, 0.162766110000000, 0.499219300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.261267280000000, 0.162766110000000, 0.999219300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.761267280000000, 0.162766110000000, 0.999219300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.011267280000000, 0.337233890000000, 0.499219300000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.511267280000000, 0.337233890000000, 0.499219300000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.011267280000000, 0.337233890000000, 0.999219300000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.511267280000000, 0.337233890000000, 0.999219300000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.011267280000000, 0.662766110000000, 0.499219300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.511267280000000, 0.662766110000000, 0.499219300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.011267280000000, 0.662766110000000, 0.999219300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.511267280000000, 0.662766110000000, 0.999219300000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.261267280000000, 0.837233890000000, 0.499219300000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 14 coordinates: [ 0.761267280000000, 0.837233890000000, 0.499219300000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 15 coordinates: [ 0.261267280000000, 0.837233890000000, 0.999219300000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.761267280000000, 0.837233890000000, 0.999219300000000 ] mass: 26.981539 reduced_to: 5 - symbol: H # 17 coordinates: [ 0.285505935000000, 0.389895180000000, 0.138153490000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.785505935000000, 0.389895180000000, 0.138153490000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.285505935000000, 0.389895180000000, 0.638153490000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.785505935000000, 0.389895180000000, 0.638153490000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.035505935000000, 0.110104820000000, 0.138153490000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.535505935000000, 0.110104820000000, 0.138153490000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.035505935000000, 0.110104820000000, 0.638153490000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.535505935000000, 0.110104820000000, 0.638153490000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.302359365000000, 0.000000000000000, 0.212172625000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.802359365000000, 0.000000000000000, 0.212172625000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.302359365000000, 0.000000000000000, 0.712172625000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.802359365000000, 0.000000000000000, 0.712172625000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.396637560000000, 0.227225880000000, 0.290286190000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.896637560000000, 0.227225880000000, 0.290286190000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.396637560000000, 0.227225880000000, 0.790286190000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.896637560000000, 0.227225880000000, 0.790286190000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.146637560000000, 0.272774120000000, 0.290286190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.646637560000000, 0.272774120000000, 0.290286190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.146637560000000, 0.272774120000000, 0.790286190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.646637560000000, 0.272774120000000, 0.790286190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.338695980000000, 0.500000000000000, 0.376026680000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.838695980000000, 0.500000000000000, 0.376026680000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.338695980000000, 0.500000000000000, 0.876026680000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.838695980000000, 0.500000000000000, 0.876026680000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.035505935000000, 0.889895180000000, 0.138153490000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 42 coordinates: [ 0.535505935000000, 0.889895180000000, 0.138153490000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 43 coordinates: [ 0.035505935000000, 0.889895180000000, 0.638153490000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 44 coordinates: [ 0.535505935000000, 0.889895180000000, 0.638153490000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 45 coordinates: [ 0.285505935000000, 0.610104820000000, 0.138153490000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 46 coordinates: [ 0.785505935000000, 0.610104820000000, 0.138153490000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 47 coordinates: [ 0.285505935000000, 0.610104820000000, 0.638153490000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 48 coordinates: [ 0.785505935000000, 0.610104820000000, 0.638153490000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 49 coordinates: [ 0.052359365000000, 0.500000000000000, 0.212172625000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 50 coordinates: [ 0.552359365000000, 0.500000000000000, 0.212172625000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 51 coordinates: [ 0.052359365000000, 0.500000000000000, 0.712172625000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 52 coordinates: [ 0.552359365000000, 0.500000000000000, 0.712172625000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 53 coordinates: [ 0.146637560000000, 0.727225880000000, 0.290286190000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 54 coordinates: [ 0.646637560000000, 0.727225880000000, 0.290286190000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 55 coordinates: [ 0.146637560000000, 0.727225880000000, 0.790286190000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 56 coordinates: [ 0.646637560000000, 0.727225880000000, 0.790286190000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 57 coordinates: [ 0.396637560000000, 0.772774120000000, 0.290286190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 58 coordinates: [ 0.896637560000000, 0.772774120000000, 0.290286190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 59 coordinates: [ 0.396637560000000, 0.772774120000000, 0.790286190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 60 coordinates: [ 0.896637560000000, 0.772774120000000, 0.790286190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 61 coordinates: [ 0.088695980000000, 0.000000000000000, 0.376026680000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 62 coordinates: [ 0.588695980000000, 0.000000000000000, 0.376026680000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 63 coordinates: [ 0.088695980000000, 0.000000000000000, 0.876026680000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 64 coordinates: [ 0.588695980000000, 0.000000000000000, 0.876026680000000 ] mass: 1.007940 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.352117500000000, 0.309325150000000, 0.119446495000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.852117500000000, 0.309325150000000, 0.119446495000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.352117500000000, 0.309325150000000, 0.619446495000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.852117500000000, 0.309325150000000, 0.619446495000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.102117500000000, 0.190674850000000, 0.119446495000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.602117500000000, 0.190674850000000, 0.119446495000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.102117500000000, 0.190674850000000, 0.619446495000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.602117500000000, 0.190674850000000, 0.619446495000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.339484550000000, 0.000000000000000, 0.111833820000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.839484550000000, 0.000000000000000, 0.111833820000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.339484550000000, 0.000000000000000, 0.611833820000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.839484550000000, 0.000000000000000, 0.611833820000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.420534495000000, 0.185283670000000, 0.388021725000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.920534495000000, 0.185283670000000, 0.388021725000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.420534495000000, 0.185283670000000, 0.888021725000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.920534495000000, 0.185283670000000, 0.888021725000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.170534495000000, 0.314716330000000, 0.388021725000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.670534495000000, 0.314716330000000, 0.388021725000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.170534495000000, 0.314716330000000, 0.888021725000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.670534495000000, 0.314716330000000, 0.888021725000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.439700555000000, 0.500000000000000, 0.390076440000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.939700555000000, 0.500000000000000, 0.390076440000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.439700555000000, 0.500000000000000, 0.890076440000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.939700555000000, 0.500000000000000, 0.890076440000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.102117500000000, 0.809325150000000, 0.119446495000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.602117500000000, 0.809325150000000, 0.119446495000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.102117500000000, 0.809325150000000, 0.619446495000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.602117500000000, 0.809325150000000, 0.619446495000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.352117500000000, 0.690674850000000, 0.119446495000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.852117500000000, 0.690674850000000, 0.119446495000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.352117500000000, 0.690674850000000, 0.619446495000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.852117500000000, 0.690674850000000, 0.619446495000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.089484550000000, 0.500000000000000, 0.111833820000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.589484550000000, 0.500000000000000, 0.111833820000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.089484550000000, 0.500000000000000, 0.611833820000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.589484550000000, 0.500000000000000, 0.611833820000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.170534495000000, 0.685283670000000, 0.388021725000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 102 coordinates: [ 0.670534495000000, 0.685283670000000, 0.388021725000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 103 coordinates: [ 0.170534495000000, 0.685283670000000, 0.888021725000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 104 coordinates: [ 0.670534495000000, 0.685283670000000, 0.888021725000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 105 coordinates: [ 0.420534495000000, 0.814716330000000, 0.388021725000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 106 coordinates: [ 0.920534495000000, 0.814716330000000, 0.388021725000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 107 coordinates: [ 0.420534495000000, 0.814716330000000, 0.888021725000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 108 coordinates: [ 0.920534495000000, 0.814716330000000, 0.888021725000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 109 coordinates: [ 0.189700555000000, 0.000000000000000, 0.390076440000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.689700555000000, 0.000000000000000, 0.390076440000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.189700555000000, 0.000000000000000, 0.890076440000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.689700555000000, 0.000000000000000, 0.890076440000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Al) - 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