# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88ad5948-d04e-4c56-a9a4-27b340779ec6/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 Na4SnTe4 / P2_12_12_1 (19) / materials id 28108](https://mdr.nims.go.jp/datasets/4bf4e9b6-acf9-4bea-b552-ff2146d323a9) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.504018990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.699843670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.205391010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.486728820000000, 0.965656600000000, 0.584514070000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.986728820000000, 0.534343400000000, 0.415485930000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.513271180000000, 0.465656600000000, 0.915485930000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.013271180000000, 0.034343400000000, 0.084514070000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.133670040000000, 0.762924210000000, 0.635282290000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.633670040000000, 0.737075790000000, 0.364717710000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.866329960000000, 0.262924210000000, 0.864717710000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.366329960000000, 0.237075790000000, 0.135282290000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.174370530000000, 0.628450680000000, 0.132770970000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.674370530000000, 0.871549320000000, 0.867229030000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.825629470000000, 0.128450680000000, 0.367229030000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.325629470000000, 0.371549320000000, 0.632770970000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.372190520000000, 0.361734520000000, 0.368002160000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.872190520000000, 0.138265480000000, 0.631997840000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.627809480000000, 0.861734520000000, 0.131997840000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.127809480000000, 0.638265480000000, 0.868002160000000 ] mass: 22.989769 - symbol: Sn # 17 coordinates: [ 0.284696820000000, 0.070238310000000, 0.874943430000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.784696820000000, 0.429761690000000, 0.125056570000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.715303180000000, 0.570238310000000, 0.625056570000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.215303180000000, 0.929761690000000, 0.374943430000000 ] mass: 118.710000 - symbol: Te # 21 coordinates: [ 0.321257620000000, 0.678601720000000, 0.469027370000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.821257620000000, 0.821398280000000, 0.530972630000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.678742380000000, 0.178601720000000, 0.030972630000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.178742380000000, 0.321398280000000, 0.969027370000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.977675570000000, 0.837436310000000, 0.262782300000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.477675570000000, 0.662563690000000, 0.737217700000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.022324430000000, 0.337436310000000, 0.237217700000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.522324430000000, 0.162563690000000, 0.762782300000000 ] mass: 127.600000 - symbol: Te # 29 coordinates: [ 0.135240570000000, 0.164721130000000, 0.489590420000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.635240570000000, 0.335278870000000, 0.510409580000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.864759430000000, 0.664721130000000, 0.010409580000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.364759430000000, 0.835278870000000, 0.989590420000000 ] mass: 127.600000 - symbol: Te # 33 coordinates: [ 0.480180110000000, 0.043741720000000, 0.291501890000000 ] mass: 127.600000 - symbol: Te # 34 coordinates: [ 0.980180110000000, 0.456258280000000, 0.708498110000000 ] mass: 127.600000 - symbol: Te # 35 coordinates: [ 0.519819890000000, 0.543741720000000, 0.208498110000000 ] mass: 127.600000 - symbol: Te # 36 coordinates: [ 0.019819890000000, 0.956258280000000, 0.791501890000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.117591458953221, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.114944594171081, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.065766148291901 ] # c*unit_cell: lattice: - [ 8.504018990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.699843670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.205391010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.486728820000000, 0.965656600000000, 0.584514070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.986728820000000, 0.534343400000000, 0.415485930000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.513271180000000, 0.465656600000000, 0.915485930000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.013271180000000, 0.034343400000000, 0.084514070000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.133670040000000, 0.762924210000000, 0.635282290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.633670040000000, 0.737075790000000, 0.364717710000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.866329960000000, 0.262924210000000, 0.864717710000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.366329960000000, 0.237075790000000, 0.135282290000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.174370530000000, 0.628450680000000, 0.132770970000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.674370530000000, 0.871549320000000, 0.867229030000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.825629470000000, 0.128450680000000, 0.367229030000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.325629470000000, 0.371549320000000, 0.632770970000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.372190520000000, 0.361734520000000, 0.368002160000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.872190520000000, 0.138265480000000, 0.631997840000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.627809480000000, 0.861734520000000, 0.131997840000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.127809480000000, 0.638265480000000, 0.868002160000000 ] mass: 22.989769 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.284696820000000, 0.070238310000000, 0.874943430000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.784696820000000, 0.429761690000000, 0.125056570000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.715303180000000, 0.570238310000000, 0.625056570000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.215303180000000, 0.929761690000000, 0.374943430000000 ] mass: 118.710000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.321257620000000, 0.678601720000000, 0.469027370000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.821257620000000, 0.821398280000000, 0.530972630000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.678742380000000, 0.178601720000000, 0.030972630000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.178742380000000, 0.321398280000000, 0.969027370000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.977675570000000, 0.837436310000000, 0.262782300000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.477675570000000, 0.662563690000000, 0.737217700000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.022324430000000, 0.337436310000000, 0.237217700000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.522324430000000, 0.162563690000000, 0.762782300000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.135240570000000, 0.164721130000000, 0.489590420000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.635240570000000, 0.335278870000000, 0.510409580000000 ] mass: 127.600000 reduced_to: 30 - symbol: Te # 31 coordinates: [ 0.864759430000000, 0.664721130000000, 0.010409580000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.364759430000000, 0.835278870000000, 0.989590420000000 ] mass: 127.600000 reduced_to: 32 - symbol: Te # 33 coordinates: [ 0.480180110000000, 0.043741720000000, 0.291501890000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.980180110000000, 0.456258280000000, 0.708498110000000 ] mass: 127.600000 reduced_to: 34 - symbol: Te # 35 coordinates: [ 0.519819890000000, 0.543741720000000, 0.208498110000000 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 36 coordinates: [ 0.019819890000000, 0.956258280000000, 0.791501890000000 ] mass: 127.600000 reduced_to: 36supercell: lattice: - [ 17.008037980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.399687340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.205391010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.243364410000000, 0.482828300000000, 0.584514070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.743364410000000, 0.482828300000000, 0.584514070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.243364410000000, 0.982828300000000, 0.584514070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.743364410000000, 0.982828300000000, 0.584514070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.493364410000000, 0.267171700000000, 0.415485930000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.993364410000000, 0.267171700000000, 0.415485930000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.493364410000000, 0.767171700000000, 0.415485930000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.993364410000000, 0.767171700000000, 0.415485930000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.256635590000000, 0.232828300000000, 0.915485930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.756635590000000, 0.232828300000000, 0.915485930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.256635590000000, 0.732828300000000, 0.915485930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.756635590000000, 0.732828300000000, 0.915485930000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.006635590000000, 0.017171700000000, 0.084514070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.506635590000000, 0.017171700000000, 0.084514070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.006635590000000, 0.517171700000000, 0.084514070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.506635590000000, 0.517171700000000, 0.084514070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.066835020000000, 0.381462105000000, 0.635282290000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.566835020000000, 0.381462105000000, 0.635282290000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.066835020000000, 0.881462105000000, 0.635282290000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.566835020000000, 0.881462105000000, 0.635282290000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.316835020000000, 0.368537895000000, 0.364717710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.816835020000000, 0.368537895000000, 0.364717710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.316835020000000, 0.868537895000000, 0.364717710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.816835020000000, 0.868537895000000, 0.364717710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.433164980000000, 0.131462105000000, 0.864717710000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.933164980000000, 0.131462105000000, 0.864717710000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.433164980000000, 0.631462105000000, 0.864717710000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.933164980000000, 0.631462105000000, 0.864717710000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.183164980000000, 0.118537895000000, 0.135282290000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.683164980000000, 0.118537895000000, 0.135282290000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.183164980000000, 0.618537895000000, 0.135282290000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.683164980000000, 0.618537895000000, 0.135282290000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.087185265000000, 0.314225340000000, 0.132770970000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.587185265000000, 0.314225340000000, 0.132770970000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.087185265000000, 0.814225340000000, 0.132770970000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.587185265000000, 0.814225340000000, 0.132770970000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.337185265000000, 0.435774660000000, 0.867229030000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.837185265000000, 0.435774660000000, 0.867229030000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.337185265000000, 0.935774660000000, 0.867229030000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.837185265000000, 0.935774660000000, 0.867229030000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.412814735000000, 0.064225340000000, 0.367229030000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.912814735000000, 0.064225340000000, 0.367229030000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.412814735000000, 0.564225340000000, 0.367229030000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.912814735000000, 0.564225340000000, 0.367229030000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.162814735000000, 0.185774660000000, 0.632770970000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.662814735000000, 0.185774660000000, 0.632770970000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.162814735000000, 0.685774660000000, 0.632770970000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.662814735000000, 0.685774660000000, 0.632770970000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.186095260000000, 0.180867260000000, 0.368002160000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.686095260000000, 0.180867260000000, 0.368002160000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.186095260000000, 0.680867260000000, 0.368002160000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.686095260000000, 0.680867260000000, 0.368002160000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.436095260000000, 0.069132740000000, 0.631997840000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.936095260000000, 0.069132740000000, 0.631997840000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.436095260000000, 0.569132740000000, 0.631997840000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.936095260000000, 0.569132740000000, 0.631997840000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.313904740000000, 0.430867260000000, 0.131997840000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.813904740000000, 0.430867260000000, 0.131997840000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.313904740000000, 0.930867260000000, 0.131997840000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.813904740000000, 0.930867260000000, 0.131997840000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.063904740000000, 0.319132740000000, 0.868002160000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.563904740000000, 0.319132740000000, 0.868002160000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.063904740000000, 0.819132740000000, 0.868002160000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.563904740000000, 0.819132740000000, 0.868002160000000 ] mass: 22.989769 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.142348410000000, 0.035119155000000, 0.874943430000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.642348410000000, 0.035119155000000, 0.874943430000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.142348410000000, 0.535119155000000, 0.874943430000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.642348410000000, 0.535119155000000, 0.874943430000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.392348410000000, 0.214880845000000, 0.125056570000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.892348410000000, 0.214880845000000, 0.125056570000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 71 coordinates: [ 0.392348410000000, 0.714880845000000, 0.125056570000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 72 coordinates: [ 0.892348410000000, 0.714880845000000, 0.125056570000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 73 coordinates: [ 0.357651590000000, 0.285119155000000, 0.625056570000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.857651590000000, 0.285119155000000, 0.625056570000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 75 coordinates: [ 0.357651590000000, 0.785119155000000, 0.625056570000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 76 coordinates: [ 0.857651590000000, 0.785119155000000, 0.625056570000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.107651590000000, 0.464880845000000, 0.374943430000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 78 coordinates: [ 0.607651590000000, 0.464880845000000, 0.374943430000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 79 coordinates: [ 0.107651590000000, 0.964880845000000, 0.374943430000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 80 coordinates: [ 0.607651590000000, 0.964880845000000, 0.374943430000000 ] mass: 118.710000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.160628810000000, 0.339300860000000, 0.469027370000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.660628810000000, 0.339300860000000, 0.469027370000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.160628810000000, 0.839300860000000, 0.469027370000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.660628810000000, 0.839300860000000, 0.469027370000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.410628810000000, 0.410699140000000, 0.530972630000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.910628810000000, 0.410699140000000, 0.530972630000000 ] mass: 127.600000 reduced_to: 85 - 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