# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/279f2d3f-dbfd-4ef2-9274-f1d8c9186844/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 Sr(RhO2)2 / Pmmn (59) / materials id 766173](https://mdr.nims.go.jp/datasets/9593a77c-83de-4caf-aaab-7c7b14d695d1) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.181302490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.161242140000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.358574540000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.144756670000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464059700000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.535940300000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.855243330000000 ] mass: 87.620000 - symbol: Rh # 5 coordinates: [ 0.000000000000000, 0.743925450000000, 0.501757930000000 ] mass: 102.905500 - symbol: Rh # 6 coordinates: [ 0.000000000000000, 0.256074550000000, 0.501757930000000 ] mass: 102.905500 - symbol: Rh # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Rh # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Rh # 9 coordinates: [ 0.500000000000000, 0.756074550000000, 0.498242070000000 ] mass: 102.905500 - symbol: Rh # 10 coordinates: [ 0.500000000000000, 0.243925450000000, 0.498242070000000 ] mass: 102.905500 - symbol: Rh # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: Rh # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 102.905500 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.165159390000000, 0.170449080000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.658461750000000, 0.836028950000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.341538250000000, 0.836028950000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.834840610000000, 0.170449080000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.754720300000000, 0.157244300000000, 0.666018030000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.745279700000000, 0.342755700000000, 0.333981970000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.745279700000000, 0.657244300000000, 0.333981970000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.754720300000000, 0.842755700000000, 0.666018030000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.158461750000000, 0.163971050000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.841538250000000, 0.163971050000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.334840610000000, 0.829550920000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.665159390000000, 0.829550920000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.245279700000000, 0.157244300000000, 0.666018030000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.254720300000000, 0.342755700000000, 0.333981970000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.254720300000000, 0.657244300000000, 0.333981970000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.245279700000000, 0.842755700000000, 0.666018030000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.161778201538880, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.089595762501753, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.186616793801286 ] # c*unit_cell: lattice: - [ 6.181302490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.161242140000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.358574540000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.144756670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464059700000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.535940300000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.855243330000000 ] mass: 87.620000 reduced_to: 4 - symbol: Rh # 5 coordinates: [ 0.000000000000000, 0.743925450000000, 0.501757930000000 ] mass: 102.905500 reduced_to: 5 - symbol: Rh # 6 coordinates: [ 0.000000000000000, 0.256074550000000, 0.501757930000000 ] mass: 102.905500 reduced_to: 6 - symbol: Rh # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 7 - symbol: Rh # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 8 - symbol: Rh # 9 coordinates: [ 0.500000000000000, 0.756074550000000, 0.498242070000000 ] mass: 102.905500 reduced_to: 9 - symbol: Rh # 10 coordinates: [ 0.500000000000000, 0.243925450000000, 0.498242070000000 ] mass: 102.905500 reduced_to: 10 - symbol: Rh # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 11 - symbol: Rh # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.165159390000000, 0.170449080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.658461750000000, 0.836028950000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.341538250000000, 0.836028950000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.834840610000000, 0.170449080000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.754720300000000, 0.157244300000000, 0.666018030000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.745279700000000, 0.342755700000000, 0.333981970000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.745279700000000, 0.657244300000000, 0.333981970000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.754720300000000, 0.842755700000000, 0.666018030000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.158461750000000, 0.163971050000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.841538250000000, 0.163971050000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.334840610000000, 0.829550920000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.665159390000000, 0.829550920000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.245279700000000, 0.157244300000000, 0.666018030000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.254720300000000, 0.342755700000000, 0.333981970000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.254720300000000, 0.657244300000000, 0.333981970000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.245279700000000, 0.842755700000000, 0.666018030000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 12.362604980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.161242140000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.717149080000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.072378335000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.072378335000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.572378335000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.572378335000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232029850000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.232029850000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732029850000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732029850000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.267970150000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.267970150000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.767970150000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.767970150000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.427621665000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.427621665000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.927621665000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.927621665000000 ] mass: 87.620000 reduced_to: 13 - symbol: Rh # 17 coordinates: [ 0.000000000000000, 0.743925450000000, 0.250878965000000 ] mass: 102.905500 reduced_to: 17 - symbol: Rh # 18 coordinates: [ 0.500000000000000, 0.743925450000000, 0.250878965000000 ] mass: 102.905500 reduced_to: 17 - symbol: Rh # 19 coordinates: [ 0.000000000000000, 0.743925450000000, 0.750878965000000 ] mass: 102.905500 reduced_to: 17 - symbol: Rh # 20 coordinates: [ 0.500000000000000, 0.743925450000000, 0.750878965000000 ] mass: 102.905500 reduced_to: 17 - symbol: Rh # 21 coordinates: [ 0.000000000000000, 0.256074550000000, 0.250878965000000 ] mass: 102.905500 reduced_to: 21 - symbol: Rh # 22 coordinates: [ 0.500000000000000, 0.256074550000000, 0.250878965000000 ] mass: 102.905500 reduced_to: 21 - symbol: Rh # 23 coordinates: [ 0.000000000000000, 0.256074550000000, 0.750878965000000 ] mass: 102.905500 reduced_to: 21 - symbol: Rh # 24 coordinates: [ 0.500000000000000, 0.256074550000000, 0.750878965000000 ] mass: 102.905500 reduced_to: 21 - symbol: Rh # 25 coordinates: [ 0.375000000000000, 0.750000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 25 - symbol: Rh # 26 coordinates: [ 0.875000000000000, 0.750000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 25 - symbol: Rh # 27 coordinates: [ 0.375000000000000, 0.750000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 25 - symbol: Rh # 28 coordinates: [ 0.875000000000000, 0.750000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 25 - symbol: Rh # 29 coordinates: [ 0.375000000000000, 0.250000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Rh # 30 coordinates: [ 0.875000000000000, 0.250000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Rh # 31 coordinates: [ 0.375000000000000, 0.250000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Rh # 32 coordinates: [ 0.875000000000000, 0.250000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 29 - symbol: Rh # 33 coordinates: [ 0.250000000000000, 0.756074550000000, 0.249121035000000 ] mass: 102.905500 reduced_to: 33 - symbol: Rh # 34 coordinates: [ 0.750000000000000, 0.756074550000000, 0.249121035000000 ] mass: 102.905500 reduced_to: 33 - symbol: Rh # 35 coordinates: [ 0.250000000000000, 0.756074550000000, 0.749121035000000 ] mass: 102.905500 reduced_to: 33 - symbol: Rh # 36 coordinates: [ 0.750000000000000, 0.756074550000000, 0.749121035000000 ] mass: 102.905500 reduced_to: 33 - symbol: Rh # 37 coordinates: [ 0.250000000000000, 0.243925450000000, 0.249121035000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 38 coordinates: [ 0.750000000000000, 0.243925450000000, 0.249121035000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 39 coordinates: [ 0.250000000000000, 0.243925450000000, 0.749121035000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 40 coordinates: [ 0.750000000000000, 0.243925450000000, 0.749121035000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 41 coordinates: [ 0.125000000000000, 0.250000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 41 - symbol: Rh # 42 coordinates: [ 0.625000000000000, 0.250000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 41 - symbol: Rh # 43 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 41 - symbol: Rh # 44 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 41 - symbol: Rh # 45 coordinates: [ 0.125000000000000, 0.750000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 45 - symbol: Rh # 46 coordinates: [ 0.625000000000000, 0.750000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 45 - symbol: Rh # 47 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 45 - symbol: Rh # 48 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.165159390000000, 0.085224540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.165159390000000, 0.085224540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.165159390000000, 0.585224540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.165159390000000, 0.585224540000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.658461750000000, 0.418014475000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.658461750000000, 0.418014475000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.658461750000000, 0.918014475000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.658461750000000, 0.918014475000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.341538250000000, 0.418014475000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.341538250000000, 0.418014475000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.341538250000000, 0.918014475000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.341538250000000, 0.918014475000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.834840610000000, 0.085224540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.834840610000000, 0.085224540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.834840610000000, 0.585224540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.834840610000000, 0.585224540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.377360150000000, 0.157244300000000, 0.333009015000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.877360150000000, 0.157244300000000, 0.333009015000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.377360150000000, 0.157244300000000, 0.833009015000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.877360150000000, 0.157244300000000, 0.833009015000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.372639850000000, 0.342755700000000, 0.166990985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.872639850000000, 0.342755700000000, 0.166990985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.372639850000000, 0.342755700000000, 0.666990985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.872639850000000, 0.342755700000000, 0.666990985000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.372639850000000, 0.657244300000000, 0.166990985000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.872639850000000, 0.657244300000000, 0.166990985000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.372639850000000, 0.657244300000000, 0.666990985000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.872639850000000, 0.657244300000000, 0.666990985000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.377360150000000, 0.842755700000000, 0.333009015000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.877360150000000, 0.842755700000000, 0.333009015000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.377360150000000, 0.842755700000000, 0.833009015000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.877360150000000, 0.842755700000000, 0.833009015000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.158461750000000, 0.081985525000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.158461750000000, 0.081985525000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.158461750000000, 0.581985525000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.158461750000000, 0.581985525000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.250000000000000, 0.841538250000000, 0.081985525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.750000000000000, 0.841538250000000, 0.081985525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.250000000000000, 0.841538250000000, 0.581985525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.841538250000000, 0.581985525000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.250000000000000, 0.334840610000000, 0.414775460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.750000000000000, 0.334840610000000, 0.414775460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.250000000000000, 0.334840610000000, 0.914775460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.750000000000000, 0.334840610000000, 0.914775460000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.250000000000000, 0.665159390000000, 0.414775460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.750000000000000, 0.665159390000000, 0.414775460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.250000000000000, 0.665159390000000, 0.914775460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.750000000000000, 0.665159390000000, 0.914775460000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.122639850000000, 0.157244300000000, 0.333009015000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.622639850000000, 0.157244300000000, 0.333009015000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.122639850000000, 0.157244300000000, 0.833009015000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.622639850000000, 0.157244300000000, 0.833009015000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.127360150000000, 0.342755700000000, 0.166990985000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.627360150000000, 0.342755700000000, 0.166990985000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.127360150000000, 0.342755700000000, 0.666990985000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.627360150000000, 0.342755700000000, 0.666990985000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.127360150000000, 0.657244300000000, 0.166990985000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.627360150000000, 0.657244300000000, 0.166990985000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.127360150000000, 0.657244300000000, 0.666990985000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.627360150000000, 0.657244300000000, 0.666990985000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.122639850000000, 0.842755700000000, 0.333009015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.622639850000000, 0.842755700000000, 0.333009015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.122639850000000, 0.842755700000000, 0.833009015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.622639850000000, 0.842755700000000, 0.833009015000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Sr) - [ 2.059664940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.309225910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.190301840000000 ]- # 2 (Sr) - [ 1.936060980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.354960120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.983624060000000 ]- # 3 (Sr) - [ 1.936060980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.354960120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.983624060000000 ]- # 4 (Sr) - [ 2.059664940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.309225910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.190301840000000 ]- # 5 (Rh) - [ 3.241290120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.457130580000000, -0.049896290000000 ] - [ 0.000000000000000, 0.009748230000000, 3.362912510000000 ]- # 6 (Rh) - [ 3.241290120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.457130580000000, 0.049896290000000 ] - [ 0.000000000000000, -0.009748230000000, 3.362912510000000 ]- # 7 (Rh) - [ 3.188012800000000, 0.012772050000000, 0.035899600000000 ] - [ 0.084851800000000, 0.535040010000000, 0.057890450000000 ] - [ 0.070031380000000, 0.045323720000000, 3.067725670000000 ]- # 8 (Rh) - [ 3.188012800000000, -0.012772050000000, 0.035899600000000 ] - [ -0.084851800000000, 0.535040010000000, -0.057890450000000 ] - [ 0.070031380000000, -0.045323720000000, 3.067725670000000 ]- # 9 (Rh) - [ 3.241290120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.457130580000000, -0.049896290000000 ] - [ 0.000000000000000, 0.009748230000000, 3.362912510000000 ]- # 10 (Rh) - [ 3.241290120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.457130580000000, 0.049896290000000 ] - 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[ 0.000000000000000, -0.275445100000000, -2.336792540000000 ]- # 16 (O) - [ -1.914070540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.174855840000000, -0.244139280000000 ] - [ 0.000000000000000, -0.205522900000000, -2.249860330000000 ]- # 17 (O) - [ -2.243153860000000, -0.133719670000000, 0.148733020000000 ] - [ 0.037165270000000, -1.455980040000000, -0.016043770000000 ] - [ 0.191633550000000, 0.058094930000000, -1.965474130000000 ]- # 18 (O) - [ -2.243153860000000, -0.133719670000000, 0.148733020000000 ] - [ 0.037165270000000, -1.455980040000000, -0.016043770000000 ] - [ 0.191633550000000, 0.058094930000000, -1.965474130000000 ]- # 19 (O) - [ -2.243153860000000, 0.133719670000000, 0.148733020000000 ] - [ -0.037165270000000, -1.455980040000000, 0.016043770000000 ] - [ 0.191633550000000, -0.058094930000000, -1.965474130000000 ]- # 20 (O) - [ -2.243153860000000, 0.133719670000000, 0.148733020000000 ] - [ -0.037165270000000, -1.455980040000000, 0.016043770000000 ] - [ 0.191633550000000, -0.058094930000000, -1.965474130000000 ]- # 21 (O) - [ -2.026787620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.237447700000000, -0.242861740000000 ] - [ 0.000000000000000, -0.275445100000000, -2.336792540000000 ]- # 22 (O) - [ -2.026787620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.237447700000000, 0.242861740000000 ] - [ 0.000000000000000, 0.275445100000000, -2.336792540000000 ]- # 23 (O) - [ -1.914070540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.174855840000000, 0.244139280000000 ] - [ 0.000000000000000, 0.205522900000000, -2.249860330000000 ]- # 24 (O) - [ -1.914070540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.174855840000000, -0.244139280000000 ] - [ 0.000000000000000, -0.205522900000000, -2.249860330000000 ]- # 25 (O) - [ -2.243153860000000, 0.133719670000000, -0.148733020000000 ] - [ -0.037165270000000, -1.455980040000000, -0.016043770000000 ] - 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