# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e853ed01-2fc4-4295-afa1-83b29d342658/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 Sr11InSb9 / Iba2 (45) / materials id 578752](https://mdr.nims.go.jp/datasets/ba905cbd-8aea-4e1b-85e2-6535b6fd50c5) ## 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: "Iba2" number: 45 Hall_symbol: "I 2 -2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -6.162649905000000, 6.488235320000000, 8.738366825000000 ] # a - [ 6.162649905000000, -6.488235320000000, 8.738366825000000 ] # b - [ 6.162649905000000, 6.488235320000000, -8.738366825000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.820487190000000, 0.320487190000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.327325780000000, 0.840487690000000, 0.167122810000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.930235080000000, 0.069907820000000, 0.683364320000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.320487190000000, 0.820487190000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.188782670000000, 0.944071400000000, 0.872980730000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.925795850000000, 0.687727400000000, 0.870018430000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.827325780000000, 0.660202970000000, 0.486838090000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.317708970000000, 0.187727400000000, 0.761931550000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.120518420000000, 0.413968410000000, 0.850257470000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.386543500000000, 0.246870760000000, 0.316635680000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.620518420000000, 0.770260950000000, 0.706550010000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.688782670000000, 0.815801940000000, 0.244711270000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.425795850000000, 0.555777420000000, 0.238068450000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.886543500000000, 0.569907820000000, 0.139672740000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.563710940000000, 0.270260950000000, 0.149742530000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.063710940000000, 0.913968410000000, 0.293449990000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.430235080000000, 0.746870760000000, 0.860327260000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.173364880000000, 0.340487690000000, 0.513161910000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.071090670000000, 0.315801940000000, 0.127019270000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.673364880000000, 0.160202970000000, 0.832877190000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.571090670000000, 0.444071400000000, 0.755288730000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.817708970000000, 0.055777420000000, 0.129981570000000 ] mass: 87.620000 - symbol: In # 23 coordinates: [ 0.108809140000000, 0.608809140000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 24 coordinates: [ 0.608809140000000, 0.108809140000000, 0.500000000000000 ] mass: 114.818000 - symbol: Sb # 25 coordinates: [ 0.138583100000000, 0.638891460000000, 0.143514300000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.897434860000000, 0.968901600000000, 0.860046040000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.495377160000000, 0.995068800000000, 0.856485700000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.113671780000000, 0.623855900000000, 0.744550740000000 ] mass: 121.760000 - symbol: Sb # 29 coordinates: [ 0.550160740000000, 0.040767990000000, 0.209914010000000 ] mass: 121.760000 - symbol: Sb # 30 coordinates: [ 0.748724540000000, 0.748724540000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 31 coordinates: [ 0.050160740000000, 0.840246730000000, 0.509392750000000 ] mass: 121.760000 - symbol: Sb # 32 coordinates: [ 0.248724540000000, 0.248724540000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 33 coordinates: [ 0.379305160000000, 0.123855900000000, 0.510184120000000 ] mass: 121.760000 - symbol: Sb # 34 coordinates: [ 0.995377160000000, 0.138891460000000, 0.500308360000000 ] mass: 121.760000 - symbol: Sb # 35 coordinates: [ 0.638583100000000, 0.495068800000000, 0.499691640000000 ] mass: 121.760000 - symbol: Sb # 36 coordinates: [ 0.879305160000000, 0.369121040000000, 0.255449260000000 ] mass: 121.760000 - symbol: Sb # 37 coordinates: [ 0.830853980000000, 0.340246730000000, 0.790085990000000 ] mass: 121.760000 - symbol: Sb # 38 coordinates: [ 0.397434860000000, 0.537388820000000, 0.928533260000000 ] mass: 121.760000 - symbol: Sb # 39 coordinates: [ 0.608855560000000, 0.468901600000000, 0.071466740000000 ] mass: 121.760000 - symbol: Sb # 40 coordinates: [ 0.330853980000000, 0.540767990000000, 0.490607250000000 ] mass: 121.760000 - symbol: Sb # 41 coordinates: [ 0.108855560000000, 0.037388820000000, 0.139953960000000 ] mass: 121.760000 - symbol: Sb # 42 coordinates: [ 0.613671780000000, 0.869121040000000, 0.489815880000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.077062556356233, 0.057218930037307 ] # a* - [ 0.081133929025293, 0.000000000000000, 0.057218930037307 ] # b* - [ 0.081133929025293, 0.077062556356233, 0.000000000000000 ] # c*unit_cell: lattice: - [ 12.325299810000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.976470640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.476733650000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.820487190000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.840142360000000, 0.326980450000000, 0.000345330000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.911518530000000, 0.771845790000000, 0.158389290000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.320487190000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.814134730000000, 0.058846000000000, 0.129936670000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.815974990000000, 0.054043440000000, 0.871752410000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.659857640000000, 0.826980450000000, 0.000345330000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.815974990000000, 0.945956560000000, 0.371752410000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.571853730000000, 0.278403740000000, 0.842114680000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.088481470000000, 0.228154210000000, 0.158389290000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.928146270000000, 0.778403740000000, 0.842114680000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.185865270000000, 0.058846000000000, 0.629936670000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.184025010000000, 0.054043440000000, 0.371752410000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.411518530000000, 0.728154210000000, 0.158389290000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.428146270000000, 0.721596260000000, 0.842114680000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.071853730000000, 0.221596260000000, 0.842114680000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.588481470000000, 0.271845790000000, 0.158389290000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.340142360000000, 0.173019550000000, 0.000345330000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.185865270000000, 0.941154000000000, 0.129936670000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.159857640000000, 0.673019550000000, 0.000345330000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.814134730000000, 0.941154000000000, 0.629936670000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.184025010000000, 0.945956560000000, 0.871752410000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.320487190000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 24 coordinates: [ 0.340142360000000, 0.826980450000000, 0.500345330000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 25 coordinates: [ 0.411518530000000, 0.271845790000000, 0.658389290000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.820487190000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 27 coordinates: [ 0.314134730000000, 0.558846000000000, 0.629936670000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 28 coordinates: [ 0.315974990000000, 0.554043440000000, 0.371752410000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 29 coordinates: [ 0.159857640000000, 0.326980450000000, 0.500345330000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 30 coordinates: [ 0.315974990000000, 0.445956560000000, 0.871752410000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 31 coordinates: [ 0.071853730000000, 0.778403740000000, 0.342114680000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 32 coordinates: [ 0.588481470000000, 0.728154210000000, 0.658389290000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 33 coordinates: [ 0.428146270000000, 0.278403740000000, 0.342114680000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 34 coordinates: [ 0.685865270000000, 0.558846000000000, 0.129936670000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 35 coordinates: [ 0.684025010000000, 0.554043440000000, 0.871752410000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 36 coordinates: [ 0.911518530000000, 0.228154210000000, 0.658389290000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 37 coordinates: [ 0.928146270000000, 0.221596260000000, 0.342114680000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 38 coordinates: [ 0.571853730000000, 0.721596260000000, 0.342114680000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 39 coordinates: [ 0.088481470000000, 0.771845790000000, 0.658389290000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 40 coordinates: [ 0.840142360000000, 0.673019550000000, 0.500345330000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 41 coordinates: [ 0.685865270000000, 0.441154000000000, 0.629936670000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 42 coordinates: [ 0.659857640000000, 0.173019550000000, 0.500345330000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 43 coordinates: [ 0.314134730000000, 0.441154000000000, 0.129936670000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 44 coordinates: [ 0.684025010000000, 0.445956560000000, 0.371752410000000 ] mass: 87.620000 reduced_to: 22 - symbol: In # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.108809140000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.608809140000000 ] mass: 114.818000 reduced_to: 46 - 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symbol: Sb # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248724540000000 ] mass: 121.760000 reduced_to: 56 - symbol: Sb # 57 coordinates: [ 0.127367430000000, 0.382816690000000, 0.996488470000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.321911330000000, 0.178397030000000, 0.816980130000000 ] mass: 121.760000 reduced_to: 58 - symbol: Sb # 59 coordinates: [ 0.678088670000000, 0.821602970000000, 0.816980130000000 ] mass: 121.760000 reduced_to: 59 - symbol: Sb # 60 coordinates: [ 0.372632570000000, 0.882816690000000, 0.996488470000000 ] mass: 121.760000 reduced_to: 60 - symbol: Sb # 61 coordinates: [ 0.649739370000000, 0.140346620000000, 0.690507360000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 62 coordinates: [ 0.534243610000000, 0.394289650000000, 0.003145210000000 ] mass: 121.760000 reduced_to: 62 - symbol: Sb # 63 coordinates: [ 0.465756390000000, 0.605710350000000, 0.003145210000000 ] mass: 121.760000 reduced_to: 63 - symbol: Sb # 64 coordinates: [ 0.350260630000000, 0.140346620000000, 0.190507360000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 65 coordinates: [ 0.034243610000000, 0.105710350000000, 0.003145210000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.872632570000000, 0.617183310000000, 0.996488470000000 ] mass: 121.760000 reduced_to: 66 - symbol: Sb # 67 coordinates: [ 0.821911330000000, 0.321602970000000, 0.816980130000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 68 coordinates: [ 0.465756390000000, 0.394289650000000, 0.503145210000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 69 coordinates: [ 0.178088670000000, 0.678397030000000, 0.816980130000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 70 coordinates: [ 0.127367430000000, 0.617183310000000, 0.496488470000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 71 coordinates: [ 0.850260630000000, 0.359653380000000, 0.190507360000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.248724540000000 ] mass: 121.760000 reduced_to: 54 - symbol: Sb # 73 coordinates: [ 0.149739370000000, 0.359653380000000, 0.690507360000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 74 coordinates: [ 0.500000000000000, 0.500000000000000, 0.748724540000000 ] mass: 121.760000 reduced_to: 56 - symbol: Sb # 75 coordinates: [ 0.627367430000000, 0.882816690000000, 0.496488470000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 76 coordinates: [ 0.821911330000000, 0.678397030000000, 0.316980130000000 ] mass: 121.760000 reduced_to: 58 - symbol: Sb # 77 coordinates: [ 0.178088670000000, 0.321602970000000, 0.316980130000000 ] mass: 121.760000 reduced_to: 59 - symbol: Sb # 78 coordinates: [ 0.872632570000000, 0.382816690000000, 0.496488470000000 ] mass: 121.760000 reduced_to: 60 - symbol: Sb # 79 coordinates: [ 0.149739370000000, 0.640346620000000, 0.190507360000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 80 coordinates: [ 0.034243610000000, 0.894289650000000, 0.503145210000000 ] mass: 121.760000 reduced_to: 62 - symbol: Sb # 81 coordinates: [ 0.965756390000000, 0.105710350000000, 0.503145210000000 ] mass: 121.760000 reduced_to: 63 - symbol: Sb # 82 coordinates: [ 0.850260630000000, 0.640346620000000, 0.690507360000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 83 coordinates: [ 0.534243610000000, 0.605710350000000, 0.503145210000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 84 coordinates: [ 0.372632570000000, 0.117183310000000, 0.496488470000000 ] mass: 121.760000 reduced_to: 66supercell: lattice: - [ 12.325299810000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.976470640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.476733650000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.820487190000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.840142360000000, 0.326980450000000, 0.000345330000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.911518530000000, 0.771845790000000, 0.158389290000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.320487190000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.814134730000000, 0.058846000000000, 0.129936670000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.815974990000000, 0.054043440000000, 0.871752410000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.659857640000000, 0.826980450000000, 0.000345330000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.815974990000000, 0.945956560000000, 0.371752410000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.571853730000000, 0.278403740000000, 0.842114680000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.088481470000000, 0.228154210000000, 0.158389290000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.928146270000000, 0.778403740000000, 0.842114680000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.185865270000000, 0.058846000000000, 0.629936670000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.184025010000000, 0.054043440000000, 0.371752410000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.411518530000000, 0.728154210000000, 0.158389290000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.428146270000000, 0.721596260000000, 0.842114680000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.071853730000000, 0.221596260000000, 0.842114680000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.588481470000000, 0.271845790000000, 0.158389290000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.340142360000000, 0.173019550000000, 0.000345330000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.185865270000000, 0.941154000000000, 0.129936670000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.159857640000000, 0.673019550000000, 0.000345330000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.814134730000000, 0.941154000000000, 0.629936670000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.184025010000000, 0.945956560000000, 0.871752410000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.320487190000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 24 coordinates: [ 0.340142360000000, 0.826980450000000, 0.500345330000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 25 coordinates: [ 0.411518530000000, 0.271845790000000, 0.658389290000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.820487190000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 27 coordinates: [ 0.314134730000000, 0.558846000000000, 0.629936670000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 28 coordinates: [ 0.315974990000000, 0.554043440000000, 0.371752410000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 29 coordinates: [ 0.159857640000000, 0.326980450000000, 0.500345330000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 30 coordinates: [ 0.315974990000000, 0.445956560000000, 0.871752410000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 31 coordinates: [ 0.071853730000000, 0.778403740000000, 0.342114680000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 32 coordinates: [ 0.588481470000000, 0.728154210000000, 0.658389290000000 ] mass: 87.620000 reduced_to: 10 - 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