# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/66e6b223-4fdd-4f63-9a6e-212b92123aa0/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 Sr3AlSb3 / Cmce (64) / materials id 17667](https://mdr.nims.go.jp/datasets/d6b5e3c9-ff0a-46a8-8905-90a198ab4bb8) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.151895379999999, -3.426586850000000, 0.000000000000000 ] # a - [ 10.151895379999999, 3.426586850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.503242990000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.914130150000000, 0.914130150000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.585869850000000, 0.585869850000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.085869850000000, 0.085869850000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.414130150000000, 0.414130150000000, 0.500000000000000 ] mass: 26.981539 - symbol: Sr # 5 coordinates: [ 0.190069170000000, 0.809930830000000, 0.353192680000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.690069170000000, 0.309930830000000, 0.146807320000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.309930830000000, 0.690069170000000, 0.853192680000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.809930830000000, 0.190069170000000, 0.646807320000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.522530710000000, 0.125343270000000, 0.870250760000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.374656730000000, 0.977469290000000, 0.629749240000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.977469290000000, 0.374656730000000, 0.370250760000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.125343270000000, 0.522530710000000, 0.129749240000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.477469290000000, 0.874656730000000, 0.129749240000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.625343270000000, 0.022530710000000, 0.370250760000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.022530710000000, 0.625343270000000, 0.629749240000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.874656730000000, 0.477469290000000, 0.870250760000000 ] mass: 87.620000 - symbol: Sb # 17 coordinates: [ 0.714365290000000, 0.285634710000000, 0.391831900000000 ] mass: 121.760000 - symbol: Sb # 18 coordinates: [ 0.214365290000000, 0.785634710000000, 0.108168100000000 ] mass: 121.760000 - symbol: Sb # 19 coordinates: [ 0.785634710000000, 0.214365290000000, 0.891831900000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.285634710000000, 0.714365290000000, 0.608168100000000 ] mass: 121.760000 - symbol: Sb # 21 coordinates: [ 0.052371470000000, 0.626625390000000, 0.877279220000000 ] mass: 121.760000 - symbol: Sb # 22 coordinates: [ 0.873374610000000, 0.447628530000000, 0.622720780000000 ] mass: 121.760000 - symbol: Sb # 23 coordinates: [ 0.447628530000000, 0.873374610000000, 0.377279220000000 ] mass: 121.760000 - symbol: Sb # 24 coordinates: [ 0.626625390000000, 0.052371470000000, 0.122720780000000 ] mass: 121.760000 - symbol: Sb # 25 coordinates: [ 0.947628530000000, 0.373374610000000, 0.122720780000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.126625390000000, 0.552371470000000, 0.377279220000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.552371470000000, 0.126625390000000, 0.622720780000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.373374610000000, 0.947628530000000, 0.877279220000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.049251886596964, -0.145917795721419, 0.000000000000000 ] # a* - [ 0.049251886596964, 0.145917795721419, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074056284163779 ] # c*unit_cell: lattice: - [ 20.303790759999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.853173700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.503242990000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.414130150000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.085869850000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.085869850000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.414130150000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.914130150000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.585869850000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.585869850000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.914130150000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.809930830000000, 0.353192680000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.309930830000000, 0.146807320000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.690069170000000, 0.853192680000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.000000000000000, 0.190069170000000, 0.646807320000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.323936990000000, 0.801406280000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.176063010000000, 0.801406280000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.176063010000000, 0.198593720000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.323936990000000, 0.198593720000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.176063010000000, 0.698593720000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.323936990000000, 0.698593720000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.323936990000000, 0.301406280000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.176063010000000, 0.301406280000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.500000000000000, 0.309930830000000, 0.353192680000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.809930830000000, 0.146807320000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 23 coordinates: [ 0.500000000000000, 0.190069170000000, 0.853192680000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 24 coordinates: [ 0.500000000000000, 0.690069170000000, 0.646807320000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 25 coordinates: [ 0.823936990000000, 0.301406280000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 26 coordinates: [ 0.676063010000000, 0.301406280000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 27 coordinates: [ 0.676063010000000, 0.698593720000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 28 coordinates: [ 0.823936990000000, 0.698593720000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 29 coordinates: [ 0.676063010000000, 0.198593720000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 30 coordinates: [ 0.823936990000000, 0.198593720000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 31 coordinates: [ 0.823936990000000, 0.801406280000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 32 coordinates: [ 0.676063010000000, 0.801406280000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sb # 33 coordinates: [ 0.000000000000000, 0.285634710000000, 0.391831900000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.000000000000000, 0.785634710000000, 0.108168100000000 ] mass: 121.760000 reduced_to: 34 - symbol: Sb # 35 coordinates: [ 0.000000000000000, 0.214365290000000, 0.891831900000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.000000000000000, 0.714365290000000, 0.608168100000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 37 coordinates: [ 0.339498430000000, 0.287126960000000, 0.877279220000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.160501570000000, 0.287126960000000, 0.622720780000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 39 coordinates: [ 0.160501570000000, 0.712873040000000, 0.377279220000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.339498430000000, 0.712873040000000, 0.122720780000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 41 coordinates: [ 0.160501570000000, 0.212873040000000, 0.122720780000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.339498430000000, 0.212873040000000, 0.377279220000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 43 coordinates: [ 0.339498430000000, 0.787126960000000, 0.622720780000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.160501570000000, 0.787126960000000, 0.877279220000000 ] mass: 121.760000 reduced_to: 44 - symbol: Sb # 45 coordinates: [ 0.500000000000000, 0.785634710000000, 0.391831900000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 46 coordinates: [ 0.500000000000000, 0.285634710000000, 0.108168100000000 ] mass: 121.760000 reduced_to: 34 - symbol: Sb # 47 coordinates: [ 0.500000000000000, 0.714365290000000, 0.891831900000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 48 coordinates: [ 0.500000000000000, 0.214365290000000, 0.608168100000000 ] mass: 121.760000 reduced_to: 36 - symbol: Sb # 49 coordinates: [ 0.839498430000000, 0.787126960000000, 0.877279220000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 50 coordinates: [ 0.660501570000000, 0.787126960000000, 0.622720780000000 ] mass: 121.760000 reduced_to: 38 - symbol: Sb # 51 coordinates: [ 0.660501570000000, 0.212873040000000, 0.377279220000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 52 coordinates: [ 0.839498430000000, 0.212873040000000, 0.122720780000000 ] mass: 121.760000 reduced_to: 40 - symbol: Sb # 53 coordinates: [ 0.660501570000000, 0.712873040000000, 0.122720780000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 54 coordinates: [ 0.839498430000000, 0.712873040000000, 0.377279220000000 ] mass: 121.760000 reduced_to: 42 - symbol: Sb # 55 coordinates: [ 0.839498430000000, 0.287126960000000, 0.622720780000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 56 coordinates: [ 0.660501570000000, 0.287126960000000, 0.877279220000000 ] mass: 121.760000 reduced_to: 44supercell: lattice: - [ 20.303790759999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.706347400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.503242990000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.414130150000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.414130150000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.085869850000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.085869850000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.085869850000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.085869850000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.414130150000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.414130150000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.914130150000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.914130150000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.585869850000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 12 coordinates: [ 0.585869850000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 13 coordinates: [ 0.585869850000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 14 coordinates: [ 0.585869850000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 15 coordinates: [ 0.914130150000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 16 coordinates: [ 0.914130150000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.404965415000000, 0.353192680000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.000000000000000, 0.904965415000000, 0.353192680000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.154965415000000, 0.146807320000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.000000000000000, 0.654965415000000, 0.146807320000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.345034585000000, 0.853192680000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.000000000000000, 0.845034585000000, 0.853192680000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.000000000000000, 0.095034585000000, 0.646807320000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.000000000000000, 0.595034585000000, 0.646807320000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 25 coordinates: [ 0.323936990000000, 0.400703140000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.323936990000000, 0.900703140000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.176063010000000, 0.400703140000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.176063010000000, 0.900703140000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 29 coordinates: [ 0.176063010000000, 0.099296860000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.176063010000000, 0.599296860000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.323936990000000, 0.099296860000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.323936990000000, 0.599296860000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 33 coordinates: [ 0.176063010000000, 0.349296860000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.176063010000000, 0.849296860000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.323936990000000, 0.349296860000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.323936990000000, 0.849296860000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 37 coordinates: [ 0.323936990000000, 0.150703140000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.323936990000000, 0.650703140000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.176063010000000, 0.150703140000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 40 coordinates: [ 0.176063010000000, 0.650703140000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 41 coordinates: [ 0.500000000000000, 0.154965415000000, 0.353192680000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 42 coordinates: [ 0.500000000000000, 0.654965415000000, 0.353192680000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 43 coordinates: [ 0.500000000000000, 0.404965415000000, 0.146807320000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 44 coordinates: [ 0.500000000000000, 0.904965415000000, 0.146807320000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 45 coordinates: [ 0.500000000000000, 0.095034585000000, 0.853192680000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 46 coordinates: [ 0.500000000000000, 0.595034585000000, 0.853192680000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 47 coordinates: [ 0.500000000000000, 0.345034585000000, 0.646807320000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 48 coordinates: [ 0.500000000000000, 0.845034585000000, 0.646807320000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 49 coordinates: [ 0.823936990000000, 0.150703140000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 50 coordinates: [ 0.823936990000000, 0.650703140000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 51 coordinates: [ 0.676063010000000, 0.150703140000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 52 coordinates: [ 0.676063010000000, 0.650703140000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 53 coordinates: [ 0.676063010000000, 0.349296860000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 54 coordinates: [ 0.676063010000000, 0.849296860000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 55 coordinates: [ 0.823936990000000, 0.349296860000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 56 coordinates: [ 0.823936990000000, 0.849296860000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 57 coordinates: [ 0.676063010000000, 0.099296860000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 58 coordinates: [ 0.676063010000000, 0.599296860000000, 0.129749240000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 59 coordinates: [ 0.823936990000000, 0.099296860000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 60 coordinates: [ 0.823936990000000, 0.599296860000000, 0.370250760000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 61 coordinates: [ 0.823936990000000, 0.400703140000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 62 coordinates: [ 0.823936990000000, 0.900703140000000, 0.629749240000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 63 coordinates: [ 0.676063010000000, 0.400703140000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 64 coordinates: [ 0.676063010000000, 0.900703140000000, 0.870250760000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sb # 65 coordinates: [ 0.000000000000000, 0.142817355000000, 0.391831900000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.000000000000000, 0.642817355000000, 0.391831900000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.000000000000000, 0.392817355000000, 0.108168100000000 ] mass: 121.760000 reduced_to: 67 - symbol: Sb # 68 coordinates: [ 0.000000000000000, 0.892817355000000, 0.108168100000000 ] mass: 121.760000 reduced_to: 67 - symbol: Sb # 69 coordinates: [ 0.000000000000000, 0.107182645000000, 0.891831900000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 70 coordinates: [ 0.000000000000000, 0.607182645000000, 0.891831900000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 71 coordinates: [ 0.000000000000000, 0.357182645000000, 0.608168100000000 ] mass: 121.760000 reduced_to: 71 - symbol: Sb # 72 coordinates: [ 0.000000000000000, 0.857182645000000, 0.608168100000000 ] mass: 121.760000 reduced_to: 71 - symbol: Sb # 73 coordinates: [ 0.339498430000000, 0.143563480000000, 0.877279220000000 ] mass: 121.760000 reduced_to: 73 - 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