# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f17f6336-981f-423b-821a-c49a71a6a436/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 Mg7Si8(O11F)2 / Pnnm (58) / materials id 559177](https://mdr.nims.go.jp/datasets/d2d54528-ab3d-4b7f-b3fe-90a9be6d5df8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.321977600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.389084779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.897210720000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.588374130000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.677173300000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740261100000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.240261100000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.322826700000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.259738900000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.759738900000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.411625870000000 ] mass: 24.305000 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.911625870000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.177173300000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.088374130000000 ] mass: 24.305000 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.822826700000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Si # 15 coordinates: [ 0.324346370000000, 0.785861980000000, 0.584615770000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.672433060000000, 0.293365160000000, 0.828412000000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.675653630000000, 0.214138020000000, 0.584615770000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.675653630000000, 0.214138020000000, 0.415384230000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.827566940000000, 0.793365160000000, 0.671588000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.824346370000000, 0.714138020000000, 0.915384230000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.172433060000000, 0.206634840000000, 0.328412000000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.172433060000000, 0.206634840000000, 0.671588000000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.327566940000000, 0.706634840000000, 0.171588000000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.324346370000000, 0.785861980000000, 0.415384230000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.672433060000000, 0.293365160000000, 0.171588000000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.327566940000000, 0.706634840000000, 0.828412000000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.827566940000000, 0.793365160000000, 0.328412000000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.175653630000000, 0.285861980000000, 0.084615770000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.824346370000000, 0.714138020000000, 0.084615770000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.175653630000000, 0.285861980000000, 0.915384230000000 ] mass: 28.085500 - symbol: O # 31 coordinates: [ 0.062804820000000, 0.845152900000000, 0.619455810000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.643852950000000, 0.154469820000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.182829670000000, 0.121839400000000, 0.749362340000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.166873710000000, 0.112373550000000, 0.085464520000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.817170330000000, 0.878160600000000, 0.749362340000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.682829670000000, 0.378160600000000, 0.750637660000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.666873710000000, 0.387626450000000, 0.414535480000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.170134830000000, 0.380905820000000, 0.674199020000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.333126290000000, 0.612373550000000, 0.585464520000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.945432310000000, 0.350515340000000, 0.864228270000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.829865170000000, 0.619094180000000, 0.325800980000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.829865170000000, 0.619094180000000, 0.674199020000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.670134830000000, 0.119094180000000, 0.174199020000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.329865170000000, 0.880905820000000, 0.825800980000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.562804820000000, 0.654847100000000, 0.880544190000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.437195180000000, 0.345152900000000, 0.119455810000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.833126290000000, 0.887626450000000, 0.085464520000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.333126290000000, 0.612373550000000, 0.414535480000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.170134830000000, 0.380905820000000, 0.325800980000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.682829670000000, 0.378160600000000, 0.249362340000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.666873710000000, 0.387626450000000, 0.585464520000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.833126290000000, 0.887626450000000, 0.914535480000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.817170330000000, 0.878160600000000, 0.250637660000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.182829670000000, 0.121839400000000, 0.250637660000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.937195180000000, 0.154847100000000, 0.619455810000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.445432310000000, 0.149484660000000, 0.364228270000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.054567690000000, 0.649484660000000, 0.135771730000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.445432310000000, 0.149484660000000, 0.635771730000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.945432310000000, 0.350515340000000, 0.135771730000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.670134830000000, 0.119094180000000, 0.825800980000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.143852950000000, 0.345530180000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.317170330000000, 0.621839400000000, 0.249362340000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.937195180000000, 0.154847100000000, 0.380544190000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.329865170000000, 0.880905820000000, 0.174199020000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.554567690000000, 0.850515340000000, 0.364228270000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.062804820000000, 0.845152900000000, 0.380544190000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.856147050000000, 0.654469820000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.554567690000000, 0.850515340000000, 0.635771730000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.562804820000000, 0.654847100000000, 0.119455810000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.437195180000000, 0.345152900000000, 0.880544190000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.356147050000000, 0.845530180000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.054567690000000, 0.649484660000000, 0.864228270000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.166873710000000, 0.112373550000000, 0.914535480000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.317170330000000, 0.621839400000000, 0.750637660000000 ] mass: 15.999400 - symbol: F # 75 coordinates: [ 0.835719890000000, 0.603496990000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 76 coordinates: [ 0.335719890000000, 0.896503010000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 77 coordinates: [ 0.664280110000000, 0.103496990000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 78 coordinates: [ 0.164280110000000, 0.396503010000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.187900076843615, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106506653569700, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.055874628490713 ] # c*unit_cell: lattice: - [ 5.321977600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.389084779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.897210720000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.588374130000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.677173300000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740261100000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.240261100000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.322826700000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.259738900000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.759738900000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.411625870000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.911625870000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.177173300000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.088374130000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.822826700000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.324346370000000, 0.785861980000000, 0.584615770000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.672433060000000, 0.293365160000000, 0.828412000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.675653630000000, 0.214138020000000, 0.584615770000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.675653630000000, 0.214138020000000, 0.415384230000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.827566940000000, 0.793365160000000, 0.671588000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.824346370000000, 0.714138020000000, 0.915384230000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.172433060000000, 0.206634840000000, 0.328412000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.172433060000000, 0.206634840000000, 0.671588000000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.327566940000000, 0.706634840000000, 0.171588000000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.324346370000000, 0.785861980000000, 0.415384230000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.672433060000000, 0.293365160000000, 0.171588000000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.327566940000000, 0.706634840000000, 0.828412000000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.827566940000000, 0.793365160000000, 0.328412000000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.175653630000000, 0.285861980000000, 0.084615770000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.824346370000000, 0.714138020000000, 0.084615770000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.175653630000000, 0.285861980000000, 0.915384230000000 ] mass: 28.085500 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.062804820000000, 0.845152900000000, 0.619455810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.643852950000000, 0.154469820000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.182829670000000, 0.121839400000000, 0.749362340000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.166873710000000, 0.112373550000000, 0.085464520000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.817170330000000, 0.878160600000000, 0.749362340000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.682829670000000, 0.378160600000000, 0.750637660000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.666873710000000, 0.387626450000000, 0.414535480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.170134830000000, 0.380905820000000, 0.674199020000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.333126290000000, 0.612373550000000, 0.585464520000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.945432310000000, 0.350515340000000, 0.864228270000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.829865170000000, 0.619094180000000, 0.325800980000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.829865170000000, 0.619094180000000, 0.674199020000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.670134830000000, 0.119094180000000, 0.174199020000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.329865170000000, 0.880905820000000, 0.825800980000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.562804820000000, 0.654847100000000, 0.880544190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.437195180000000, 0.345152900000000, 0.119455810000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.833126290000000, 0.887626450000000, 0.085464520000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.333126290000000, 0.612373550000000, 0.414535480000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.170134830000000, 0.380905820000000, 0.325800980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.682829670000000, 0.378160600000000, 0.249362340000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.666873710000000, 0.387626450000000, 0.585464520000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.833126290000000, 0.887626450000000, 0.914535480000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.817170330000000, 0.878160600000000, 0.250637660000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.182829670000000, 0.121839400000000, 0.250637660000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.937195180000000, 0.154847100000000, 0.619455810000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.445432310000000, 0.149484660000000, 0.364228270000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.054567690000000, 0.649484660000000, 0.135771730000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.445432310000000, 0.149484660000000, 0.635771730000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.945432310000000, 0.350515340000000, 0.135771730000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.670134830000000, 0.119094180000000, 0.825800980000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.143852950000000, 0.345530180000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.317170330000000, 0.621839400000000, 0.249362340000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.937195180000000, 0.154847100000000, 0.380544190000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.329865170000000, 0.880905820000000, 0.174199020000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.554567690000000, 0.850515340000000, 0.364228270000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.062804820000000, 0.845152900000000, 0.380544190000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.856147050000000, 0.654469820000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.554567690000000, 0.850515340000000, 0.635771730000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.562804820000000, 0.654847100000000, 0.119455810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.437195180000000, 0.345152900000000, 0.880544190000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.356147050000000, 0.845530180000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.054567690000000, 0.649484660000000, 0.864228270000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.166873710000000, 0.112373550000000, 0.914535480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.317170330000000, 0.621839400000000, 0.750637660000000 ] mass: 15.999400 reduced_to: 74 - symbol: F # 75 coordinates: [ 0.835719890000000, 0.603496990000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.335719890000000, 0.896503010000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 76 - symbol: F # 77 coordinates: [ 0.664280110000000, 0.103496990000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.164280110000000, 0.396503010000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 78supercell: lattice: - [ 5.321977600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.389084779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.897210720000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.588374130000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.677173300000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740261100000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.240261100000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.322826700000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.259738900000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.759738900000000 ] mass: 24.305000 reduced_to: 7 - 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