# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47106772-5c83-4372-ae63-e6074744d935/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 SrLiBS3 / Pnma (62) / materials id 557962](https://mdr.nims.go.jp/datasets/247ea3bf-29ca-4b37-b759-ee6b9586a556) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.464836040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.006405160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.965240200000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.144003770000000, 0.250000000000000, 0.029561960000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.355996230000000, 0.750000000000000, 0.529561960000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.644003770000000, 0.250000000000000, 0.470438040000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.855996230000000, 0.750000000000000, 0.970438040000000 ] mass: 87.620000 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: B # 9 coordinates: [ 0.716557560000000, 0.250000000000000, 0.038092360000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.216557560000000, 0.250000000000000, 0.461907640000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.783442440000000, 0.750000000000000, 0.538092360000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.283442440000000, 0.750000000000000, 0.961907640000000 ] mass: 10.811000 - symbol: S # 13 coordinates: [ 0.193102550000000, 0.577203940000000, 0.866253400000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.806897450000000, 0.422796060000000, 0.133746600000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.806897450000000, 0.077203940000000, 0.133746600000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.523746280000000, 0.250000000000000, 0.875872580000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.976253720000000, 0.750000000000000, 0.375872580000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.023746280000000, 0.250000000000000, 0.624127420000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.693102550000000, 0.922796060000000, 0.633746600000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.693102550000000, 0.577203940000000, 0.633746600000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.476253720000000, 0.750000000000000, 0.124127420000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.306897450000000, 0.422796060000000, 0.366253400000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.306897450000000, 0.077203940000000, 0.366253400000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.193102550000000, 0.922796060000000, 0.866253400000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.133961415179321, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.111032091298900, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143570066686286 ] # c*unit_cell: lattice: - [ 7.464836040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.006405160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.965240200000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.144003770000000, 0.250000000000000, 0.029561960000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.355996230000000, 0.750000000000000, 0.529561960000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.644003770000000, 0.250000000000000, 0.470438040000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.855996230000000, 0.750000000000000, 0.970438040000000 ] mass: 87.620000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.716557560000000, 0.250000000000000, 0.038092360000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.216557560000000, 0.250000000000000, 0.461907640000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.783442440000000, 0.750000000000000, 0.538092360000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.283442440000000, 0.750000000000000, 0.961907640000000 ] mass: 10.811000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.193102550000000, 0.577203940000000, 0.866253400000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.806897450000000, 0.422796060000000, 0.133746600000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.806897450000000, 0.077203940000000, 0.133746600000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.523746280000000, 0.250000000000000, 0.875872580000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.976253720000000, 0.750000000000000, 0.375872580000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.023746280000000, 0.250000000000000, 0.624127420000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.693102550000000, 0.922796060000000, 0.633746600000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.693102550000000, 0.577203940000000, 0.633746600000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.476253720000000, 0.750000000000000, 0.124127420000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.306897450000000, 0.422796060000000, 0.366253400000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.306897450000000, 0.077203940000000, 0.366253400000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.193102550000000, 0.922796060000000, 0.866253400000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 14.929672080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.006405160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.930480400000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.072001885000000, 0.250000000000000, 0.014780980000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.572001885000000, 0.250000000000000, 0.014780980000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.072001885000000, 0.250000000000000, 0.514780980000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.572001885000000, 0.250000000000000, 0.514780980000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.177998115000000, 0.750000000000000, 0.264780980000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.677998115000000, 0.750000000000000, 0.264780980000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.177998115000000, 0.750000000000000, 0.764780980000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.677998115000000, 0.750000000000000, 0.764780980000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.322001885000000, 0.250000000000000, 0.235219020000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.822001885000000, 0.250000000000000, 0.235219020000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.322001885000000, 0.250000000000000, 0.735219020000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.822001885000000, 0.250000000000000, 0.735219020000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.427998115000000, 0.750000000000000, 0.485219020000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.927998115000000, 0.750000000000000, 0.485219020000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.427998115000000, 0.750000000000000, 0.985219020000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.927998115000000, 0.750000000000000, 0.985219020000000 ] mass: 87.620000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: B # 33 coordinates: [ 0.358278780000000, 0.250000000000000, 0.019046180000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.858278780000000, 0.250000000000000, 0.019046180000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.358278780000000, 0.250000000000000, 0.519046180000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.858278780000000, 0.250000000000000, 0.519046180000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.108278780000000, 0.250000000000000, 0.230953820000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.608278780000000, 0.250000000000000, 0.230953820000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.108278780000000, 0.250000000000000, 0.730953820000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.608278780000000, 0.250000000000000, 0.730953820000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 41 coordinates: [ 0.391721220000000, 0.750000000000000, 0.269046180000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.891721220000000, 0.750000000000000, 0.269046180000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.391721220000000, 0.750000000000000, 0.769046180000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 44 coordinates: [ 0.891721220000000, 0.750000000000000, 0.769046180000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 45 coordinates: [ 0.141721220000000, 0.750000000000000, 0.480953820000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.641721220000000, 0.750000000000000, 0.480953820000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 47 coordinates: [ 0.141721220000000, 0.750000000000000, 0.980953820000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 48 coordinates: [ 0.641721220000000, 0.750000000000000, 0.980953820000000 ] mass: 10.811000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.096551275000000, 0.577203940000000, 0.433126700000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.596551275000000, 0.577203940000000, 0.433126700000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.096551275000000, 0.577203940000000, 0.933126700000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.596551275000000, 0.577203940000000, 0.933126700000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.403448725000000, 0.422796060000000, 0.066873300000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.903448725000000, 0.422796060000000, 0.066873300000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.403448725000000, 0.422796060000000, 0.566873300000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.903448725000000, 0.422796060000000, 0.566873300000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.403448725000000, 0.077203940000000, 0.066873300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.903448725000000, 0.077203940000000, 0.066873300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.403448725000000, 0.077203940000000, 0.566873300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.903448725000000, 0.077203940000000, 0.566873300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.261873140000000, 0.250000000000000, 0.437936290000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.761873140000000, 0.250000000000000, 0.437936290000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.261873140000000, 0.250000000000000, 0.937936290000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.761873140000000, 0.250000000000000, 0.937936290000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.488126860000000, 0.750000000000000, 0.187936290000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.988126860000000, 0.750000000000000, 0.187936290000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.488126860000000, 0.750000000000000, 0.687936290000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.988126860000000, 0.750000000000000, 0.687936290000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.011873140000000, 0.250000000000000, 0.312063710000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.511873140000000, 0.250000000000000, 0.312063710000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.011873140000000, 0.250000000000000, 0.812063710000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.511873140000000, 0.250000000000000, 0.812063710000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.346551275000000, 0.922796060000000, 0.316873300000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.846551275000000, 0.922796060000000, 0.316873300000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.346551275000000, 0.922796060000000, 0.816873300000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.846551275000000, 0.922796060000000, 0.816873300000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.346551275000000, 0.577203940000000, 0.316873300000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.846551275000000, 0.577203940000000, 0.316873300000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.346551275000000, 0.577203940000000, 0.816873300000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.846551275000000, 0.577203940000000, 0.816873300000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.238126860000000, 0.750000000000000, 0.062063710000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.738126860000000, 0.750000000000000, 0.062063710000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.238126860000000, 0.750000000000000, 0.562063710000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.738126860000000, 0.750000000000000, 0.562063710000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.153448725000000, 0.422796060000000, 0.183126700000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.653448725000000, 0.422796060000000, 0.183126700000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.153448725000000, 0.422796060000000, 0.683126700000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.653448725000000, 0.422796060000000, 0.683126700000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.153448725000000, 0.077203940000000, 0.183126700000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.653448725000000, 0.077203940000000, 0.183126700000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.153448725000000, 0.077203940000000, 0.683126700000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.653448725000000, 0.077203940000000, 0.683126700000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.096551275000000, 0.922796060000000, 0.433126700000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.596551275000000, 0.922796060000000, 0.433126700000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.096551275000000, 0.922796060000000, 0.933126700000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.596551275000000, 0.922796060000000, 0.933126700000000 ] mass: 32.065000 reduced_to: 93born_effective_charge:- # 1 (Sr) - [ 2.654712770000000, 0.000000000000000, -0.239465450000000 ] - [ 0.000000000000000, 2.239286950000000, 0.000000000000000 ] - [ 0.294488950000000, 0.000000000000000, 2.545593850000000 ]- # 2 (Sr) - [ 2.654712770000000, 0.000000000000000, 0.239465450000000 ] - [ 0.000000000000000, 2.239286950000000, 0.000000000000000 ] - [ -0.294488950000000, 0.000000000000000, 2.545593850000000 ]- # 3 (Sr) - [ 2.654712770000000, 0.000000000000000, 0.239465450000000 ] - [ 0.000000000000000, 2.239286950000000, 0.000000000000000 ] - [ -0.294488950000000, 0.000000000000000, 2.545593850000000 ]- # 4 (Sr) - [ 2.654712770000000, 0.000000000000000, -0.239465450000000 ] - [ 0.000000000000000, 2.239286950000000, 0.000000000000000 ] - [ 0.294488950000000, 0.000000000000000, 2.545593850000000 ]- # 5 (Li) - [ 1.174217080000000, 0.323026780000000, 0.125923420000000 ] - [ 0.288289920000000, 1.245309690000000, -0.211676630000000 ] - [ 0.086052550000000, -0.150349900000000, 0.994665890000000 ]- # 6 (Li) - [ 1.174217080000000, -0.323026780000000, 0.125923420000000 ] - [ -0.288289920000000, 1.245309690000000, 0.211676630000000 ] - [ 0.086052550000000, 0.150349900000000, 0.994665890000000 ]- # 7 (Li) - [ 1.174217080000000, -0.323026780000000, -0.125923420000000 ] - [ -0.288289920000000, 1.245309690000000, -0.211676630000000 ] - [ -0.086052550000000, -0.150349900000000, 0.994665890000000 ]- # 8 (Li) - [ 1.174217080000000, 0.323026780000000, -0.125923420000000 ] - [ 0.288289920000000, 1.245309690000000, 0.211676630000000 ] - [ -0.086052550000000, 0.150349900000000, 0.994665890000000 ]- # 9 (B) - 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