# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/99752508-48da-48e5-8b9e-f0ad9099a593/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 NaTiSe4 / P2_1/c (14) / materials id 28566](https://mdr.nims.go.jp/datasets/aae176c6-9eb4-45be-a38d-e39d134055dc) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.717298030000000, 0.000000000000000, -0.024462310000000 ] # a - [ 0.000000000000000, 7.193215500000000, 0.000000000000000 ] # b - [ -3.669324890000000, 0.000000000000000, 12.354241780000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.601891530000000, 0.314144140000000, 0.371458390000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.398108470000000, 0.814144140000000, 0.128541610000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.398108470000000, 0.685855860000000, 0.628541610000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.601891530000000, 0.185855860000000, 0.871458390000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.960503510000000, 0.333397430000000, 0.379703350000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.039496490000000, 0.833397430000000, 0.120296650000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.039496490000000, 0.666602570000000, 0.620296650000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.960503510000000, 0.166602570000000, 0.879703350000000 ] mass: 22.989769 - symbol: Ti # 9 coordinates: [ 0.232737350000000, 0.273582640000000, 0.115064840000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.767262650000000, 0.773582640000000, 0.384935160000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.767262650000000, 0.726417360000000, 0.884935160000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.232737350000000, 0.226417360000000, 0.615064840000000 ] mass: 47.867000 - symbol: Ti # 13 coordinates: [ 0.282869620000000, 0.198949820000000, 0.875120110000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.717130380000000, 0.698949820000000, 0.624879890000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.717130380000000, 0.801050180000000, 0.124879890000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.282869620000000, 0.301050180000000, 0.375120110000000 ] mass: 47.867000 - symbol: Se # 17 coordinates: [ 0.175971080000000, 0.012681890000000, 0.997959600000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.824028920000000, 0.512681890000000, 0.502040400000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.824028920000000, 0.987318110000000, 0.002040400000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.175971080000000, 0.487318110000000, 0.497959600000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.102238520000000, 0.187028710000000, 0.242901000000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.897761480000000, 0.687028710000000, 0.257099000000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.897761480000000, 0.812971290000000, 0.757099000000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.102238520000000, 0.312971290000000, 0.742901000000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.231570790000000, 0.994596690000000, 0.462633220000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.768429210000000, 0.494596690000000, 0.037366780000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.768429210000000, 0.005403310000000, 0.537366780000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.231570790000000, 0.505403310000000, 0.962633220000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.045485130000000, 0.083601570000000, 0.603130680000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.954514870000000, 0.583601570000000, 0.896869320000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.954514870000000, 0.916398430000000, 0.396869320000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.045485130000000, 0.416398430000000, 0.103130680000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.411133530000000, 0.915789060000000, 0.902604020000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.588866470000000, 0.415789060000000, 0.597395980000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.588866470000000, 0.084210940000000, 0.097395980000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.411133530000000, 0.584210940000000, 0.402604020000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.248869690000000, 0.916997840000000, 0.750916000000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.751130310000000, 0.416997840000000, 0.749084000000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.751130310000000, 0.083002160000000, 0.249084000000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.248869690000000, 0.583002160000000, 0.250916000000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.382619270000000, 0.371578840000000, 0.771615960000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.617380730000000, 0.871578840000000, 0.728384040000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.617380730000000, 0.628421160000000, 0.228384040000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.382619270000000, 0.128421160000000, 0.271615960000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.401128300000000, 0.355532810000000, 0.050292650000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.598871700000000, 0.855532810000000, 0.449707350000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.598871700000000, 0.644467190000000, 0.949707350000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.401128300000000, 0.144467190000000, 0.550292650000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.078678004978347, 0.000000000000000, 0.023368100374234 ] # a* - [ 0.000000000000000, 0.139019886169127, 0.000000000000000 ] # b* - [ 0.000155788253317, 0.000000000000000, 0.080990129182616 ] # c*unit_cell: lattice: - [ 12.717298030000000, 0.000000000000000, -0.024462310000000 ] # a - [ 0.000000000000000, 7.193215500000000, 0.000000000000000 ] # b - [ -3.669324890000000, 0.000000000000000, 12.354241780000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.601891530000000, 0.314144140000000, 0.371458390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.398108470000000, 0.814144140000000, 0.128541610000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.398108470000000, 0.685855860000000, 0.628541610000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.601891530000000, 0.185855860000000, 0.871458390000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.960503510000000, 0.333397430000000, 0.379703350000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.039496490000000, 0.833397430000000, 0.120296650000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.039496490000000, 0.666602570000000, 0.620296650000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.960503510000000, 0.166602570000000, 0.879703350000000 ] mass: 22.989769 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.232737350000000, 0.273582640000000, 0.115064840000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.767262650000000, 0.773582640000000, 0.384935160000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.767262650000000, 0.726417360000000, 0.884935160000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.232737350000000, 0.226417360000000, 0.615064840000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.282869620000000, 0.198949820000000, 0.875120110000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.717130380000000, 0.698949820000000, 0.624879890000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.717130380000000, 0.801050180000000, 0.124879890000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.282869620000000, 0.301050180000000, 0.375120110000000 ] mass: 47.867000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.175971080000000, 0.012681890000000, 0.997959600000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.824028920000000, 0.512681890000000, 0.502040400000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.824028920000000, 0.987318110000000, 0.002040400000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.175971080000000, 0.487318110000000, 0.497959600000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.102238520000000, 0.187028710000000, 0.242901000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.897761480000000, 0.687028710000000, 0.257099000000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.897761480000000, 0.812971290000000, 0.757099000000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.102238520000000, 0.312971290000000, 0.742901000000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.231570790000000, 0.994596690000000, 0.462633220000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.768429210000000, 0.494596690000000, 0.037366780000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.768429210000000, 0.005403310000000, 0.537366780000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.231570790000000, 0.505403310000000, 0.962633220000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.045485130000000, 0.083601570000000, 0.603130680000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.954514870000000, 0.583601570000000, 0.896869320000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.954514870000000, 0.916398430000000, 0.396869320000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.045485130000000, 0.416398430000000, 0.103130680000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.411133530000000, 0.915789060000000, 0.902604020000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.588866470000000, 0.415789060000000, 0.597395980000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.588866470000000, 0.084210940000000, 0.097395980000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.411133530000000, 0.584210940000000, 0.402604020000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.248869690000000, 0.916997840000000, 0.750916000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.751130310000000, 0.416997840000000, 0.749084000000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.751130310000000, 0.083002160000000, 0.249084000000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.248869690000000, 0.583002160000000, 0.250916000000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.382619270000000, 0.371578840000000, 0.771615960000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.617380730000000, 0.871578840000000, 0.728384040000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.617380730000000, 0.628421160000000, 0.228384040000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.382619270000000, 0.128421160000000, 0.271615960000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.401128300000000, 0.355532810000000, 0.050292650000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.598871700000000, 0.855532810000000, 0.449707350000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.598871700000000, 0.644467190000000, 0.949707350000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.401128300000000, 0.144467190000000, 0.550292650000000 ] mass: 78.960000 reduced_to: 48supercell: lattice: - [ 12.717298030000000, 0.000000000000000, -0.024462310000000 ] # a - [ 0.000000000000000, 14.386431000000000, 0.000000000000000 ] # b - [ -3.669324890000000, 0.000000000000000, 12.354241780000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.601891530000000, 0.157072070000000, 0.371458390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.601891530000000, 0.657072070000000, 0.371458390000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.398108470000000, 0.407072070000000, 0.128541610000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.398108470000000, 0.907072070000000, 0.128541610000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.398108470000000, 0.342927930000000, 0.628541610000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.398108470000000, 0.842927930000000, 0.628541610000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.601891530000000, 0.092927930000000, 0.871458390000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.601891530000000, 0.592927930000000, 0.871458390000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.960503510000000, 0.166698715000000, 0.379703350000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.960503510000000, 0.666698715000000, 0.379703350000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.039496490000000, 0.416698715000000, 0.120296650000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.039496490000000, 0.916698715000000, 0.120296650000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.039496490000000, 0.333301285000000, 0.620296650000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.039496490000000, 0.833301285000000, 0.620296650000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.960503510000000, 0.083301285000000, 0.879703350000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.960503510000000, 0.583301285000000, 0.879703350000000 ] mass: 22.989769 reduced_to: 15 - symbol: Ti # 17 coordinates: [ 0.232737350000000, 0.136791320000000, 0.115064840000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.232737350000000, 0.636791320000000, 0.115064840000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.767262650000000, 0.386791320000000, 0.384935160000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.767262650000000, 0.886791320000000, 0.384935160000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 21 coordinates: [ 0.767262650000000, 0.363208680000000, 0.884935160000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.767262650000000, 0.863208680000000, 0.884935160000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.232737350000000, 0.113208680000000, 0.615064840000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 24 coordinates: [ 0.232737350000000, 0.613208680000000, 0.615064840000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 25 coordinates: [ 0.282869620000000, 0.099474910000000, 0.875120110000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.282869620000000, 0.599474910000000, 0.875120110000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.717130380000000, 0.349474910000000, 0.624879890000000 ] mass: 47.867000 reduced_to: 27 - symbol: Ti # 28 coordinates: [ 0.717130380000000, 0.849474910000000, 0.624879890000000 ] mass: 47.867000 reduced_to: 27 - symbol: Ti # 29 coordinates: [ 0.717130380000000, 0.400525090000000, 0.124879890000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.717130380000000, 0.900525090000000, 0.124879890000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 31 coordinates: [ 0.282869620000000, 0.150525090000000, 0.375120110000000 ] mass: 47.867000 reduced_to: 31 - symbol: Ti # 32 coordinates: [ 0.282869620000000, 0.650525090000000, 0.375120110000000 ] mass: 47.867000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.175971080000000, 0.006340945000000, 0.997959600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.175971080000000, 0.506340945000000, 0.997959600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.824028920000000, 0.256340945000000, 0.502040400000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.824028920000000, 0.756340945000000, 0.502040400000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.824028920000000, 0.493659055000000, 0.002040400000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.824028920000000, 0.993659055000000, 0.002040400000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.175971080000000, 0.243659055000000, 0.497959600000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.175971080000000, 0.743659055000000, 0.497959600000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.102238520000000, 0.093514355000000, 0.242901000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.102238520000000, 0.593514355000000, 0.242901000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.897761480000000, 0.343514355000000, 0.257099000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.897761480000000, 0.843514355000000, 0.257099000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.897761480000000, 0.406485645000000, 0.757099000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.897761480000000, 0.906485645000000, 0.757099000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.102238520000000, 0.156485645000000, 0.742901000000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.102238520000000, 0.656485645000000, 0.742901000000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 49 coordinates: [ 0.231570790000000, 0.497298345000000, 0.462633220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.231570790000000, 0.997298345000000, 0.462633220000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.768429210000000, 0.247298345000000, 0.037366780000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.768429210000000, 0.747298345000000, 0.037366780000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 53 coordinates: [ 0.768429210000000, 0.002701655000000, 0.537366780000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.768429210000000, 0.502701655000000, 0.537366780000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.231570790000000, 0.252701655000000, 0.962633220000000 ] mass: 78.960000 reduced_to: 55 - 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