# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1cc68589-c92b-4f15-b93c-45627fdd1511/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 Sr2LiTaN3F / Pbca (61) / materials id 979340](https://mdr.nims.go.jp/datasets/17c772e4-08ef-44d4-9763-893da9d82793) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.556904350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.795512770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.732565749999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.782463430000000, 0.715249320000000, 0.869390860000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.217536570000000, 0.215249320000000, 0.630609140000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.717536570000000, 0.284750680000000, 0.369390860000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.282463430000000, 0.784750680000000, 0.130609140000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.217536570000000, 0.284750680000000, 0.130609140000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.782463430000000, 0.784750680000000, 0.369390860000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.282463430000000, 0.715249320000000, 0.630609140000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.717536570000000, 0.215249320000000, 0.869390860000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.707181630000000, 0.414796750000000, 0.050736300000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.292818370000000, 0.914796750000000, 0.449263700000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.792818370000000, 0.585203250000000, 0.550736300000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.207181630000000, 0.085203250000000, 0.949263700000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.292818370000000, 0.585203250000000, 0.949263700000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.707181630000000, 0.085203250000000, 0.550736300000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.207181630000000, 0.414796750000000, 0.449263700000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.792818370000000, 0.914796750000000, 0.050736300000000 ] mass: 87.620000 - symbol: Li # 17 coordinates: [ 0.209548290000000, 0.478776160000000, 0.166053970000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.790451710000000, 0.978776160000000, 0.333946030000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.290451710000000, 0.521223840000000, 0.666053970000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.709548290000000, 0.021223840000000, 0.833946030000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.790451710000000, 0.521223840000000, 0.833946030000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.209548290000000, 0.021223840000000, 0.666053970000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.709548290000000, 0.478776160000000, 0.333946030000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.290451710000000, 0.978776160000000, 0.166053970000000 ] mass: 6.941000 - symbol: Ta # 25 coordinates: [ 0.833920910000000, 0.634240750000000, 0.155195110000000 ] mass: 180.947880 - symbol: Ta # 26 coordinates: [ 0.166079090000000, 0.134240750000000, 0.344804890000000 ] mass: 180.947880 - symbol: Ta # 27 coordinates: [ 0.666079090000000, 0.365759250000000, 0.655195110000000 ] mass: 180.947880 - symbol: Ta # 28 coordinates: [ 0.333920910000000, 0.865759250000000, 0.844804890000000 ] mass: 180.947880 - symbol: Ta # 29 coordinates: [ 0.166079090000000, 0.365759250000000, 0.844804890000000 ] mass: 180.947880 - symbol: Ta # 30 coordinates: [ 0.833920910000000, 0.865759250000000, 0.655195110000000 ] mass: 180.947880 - symbol: Ta # 31 coordinates: [ 0.333920910000000, 0.634240750000000, 0.344804890000000 ] mass: 180.947880 - symbol: Ta # 32 coordinates: [ 0.666079090000000, 0.134240750000000, 0.155195110000000 ] mass: 180.947880 - symbol: N # 33 coordinates: [ 0.806438500000000, 0.751933030000000, 0.117200660000000 ] mass: 14.006700 - symbol: N # 34 coordinates: [ 0.193561500000000, 0.251933030000000, 0.382799340000000 ] mass: 14.006700 - symbol: N # 35 coordinates: [ 0.693561500000000, 0.248066970000000, 0.617200660000000 ] mass: 14.006700 - symbol: N # 36 coordinates: [ 0.306438500000000, 0.748066970000000, 0.882799340000000 ] mass: 14.006700 - symbol: N # 37 coordinates: [ 0.193561500000000, 0.248066970000000, 0.882799340000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.806438500000000, 0.748066970000000, 0.617200660000000 ] mass: 14.006700 - symbol: N # 39 coordinates: [ 0.306438500000000, 0.751933030000000, 0.382799340000000 ] mass: 14.006700 - symbol: N # 40 coordinates: [ 0.693561500000000, 0.251933030000000, 0.117200660000000 ] mass: 14.006700 - symbol: N # 41 coordinates: [ 0.747692470000000, 0.575277100000000, 0.005069640000000 ] mass: 14.006700 - symbol: N # 42 coordinates: [ 0.252307530000000, 0.075277100000000, 0.494930360000000 ] mass: 14.006700 - symbol: N # 43 coordinates: [ 0.752307530000000, 0.424722900000000, 0.505069640000000 ] mass: 14.006700 - symbol: N # 44 coordinates: [ 0.247692470000000, 0.924722900000000, 0.994930360000000 ] mass: 14.006700 - symbol: N # 45 coordinates: [ 0.252307530000000, 0.424722900000000, 0.994930360000000 ] mass: 14.006700 - symbol: N # 46 coordinates: [ 0.747692470000000, 0.924722900000000, 0.505069640000000 ] mass: 14.006700 - symbol: N # 47 coordinates: [ 0.247692470000000, 0.575277100000000, 0.494930360000000 ] mass: 14.006700 - symbol: N # 48 coordinates: [ 0.752307530000000, 0.075277100000000, 0.005069640000000 ] mass: 14.006700 - symbol: N # 49 coordinates: [ 0.180593690000000, 0.612173870000000, 0.178429460000000 ] mass: 14.006700 - symbol: N # 50 coordinates: [ 0.819406310000000, 0.112173870000000, 0.321570540000000 ] mass: 14.006700 - symbol: N # 51 coordinates: [ 0.319406310000000, 0.387826130000000, 0.678429460000000 ] mass: 14.006700 - symbol: N # 52 coordinates: [ 0.680593690000000, 0.887826130000000, 0.821570540000000 ] mass: 14.006700 - symbol: N # 53 coordinates: [ 0.819406310000000, 0.387826130000000, 0.821570540000000 ] mass: 14.006700 - symbol: N # 54 coordinates: [ 0.180593690000000, 0.887826130000000, 0.678429460000000 ] mass: 14.006700 - symbol: N # 55 coordinates: [ 0.680593690000000, 0.612173870000000, 0.321570540000000 ] mass: 14.006700 - symbol: N # 56 coordinates: [ 0.319406310000000, 0.112173870000000, 0.178429460000000 ] mass: 14.006700 - symbol: F # 57 coordinates: [ 0.959113090000000, 0.417108210000000, 0.244953820000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.040886910000000, 0.917108210000000, 0.255046180000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.540886910000000, 0.582891790000000, 0.744953820000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.459113090000000, 0.082891790000000, 0.755046180000000 ] mass: 18.998403 - symbol: F # 61 coordinates: [ 0.040886910000000, 0.582891790000000, 0.755046180000000 ] mass: 18.998403 - symbol: F # 62 coordinates: [ 0.959113090000000, 0.082891790000000, 0.744953820000000 ] mass: 18.998403 - symbol: F # 63 coordinates: [ 0.459113090000000, 0.417108210000000, 0.255046180000000 ] mass: 18.998403 - symbol: F # 64 coordinates: [ 0.540886910000000, 0.917108210000000, 0.244953820000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.179956309667270, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.063309119150552, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.093174365132587 ] # c*unit_cell: lattice: - [ 5.556904350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.795512770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.732565749999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.782463430000000, 0.715249320000000, 0.869390860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.217536570000000, 0.215249320000000, 0.630609140000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.717536570000000, 0.284750680000000, 0.369390860000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.282463430000000, 0.784750680000000, 0.130609140000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.217536570000000, 0.284750680000000, 0.130609140000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.782463430000000, 0.784750680000000, 0.369390860000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.282463430000000, 0.715249320000000, 0.630609140000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.717536570000000, 0.215249320000000, 0.869390860000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.707181630000000, 0.414796750000000, 0.050736300000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.292818370000000, 0.914796750000000, 0.449263700000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.792818370000000, 0.585203250000000, 0.550736300000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.207181630000000, 0.085203250000000, 0.949263700000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.292818370000000, 0.585203250000000, 0.949263700000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.707181630000000, 0.085203250000000, 0.550736300000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.207181630000000, 0.414796750000000, 0.449263700000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.792818370000000, 0.914796750000000, 0.050736300000000 ] mass: 87.620000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.209548290000000, 0.478776160000000, 0.166053970000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.790451710000000, 0.978776160000000, 0.333946030000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.290451710000000, 0.521223840000000, 0.666053970000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.709548290000000, 0.021223840000000, 0.833946030000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.790451710000000, 0.521223840000000, 0.833946030000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.209548290000000, 0.021223840000000, 0.666053970000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.709548290000000, 0.478776160000000, 0.333946030000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.290451710000000, 0.978776160000000, 0.166053970000000 ] mass: 6.941000 reduced_to: 24 - symbol: Ta # 25 coordinates: [ 0.833920910000000, 0.634240750000000, 0.155195110000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.166079090000000, 0.134240750000000, 0.344804890000000 ] mass: 180.947880 reduced_to: 26 - symbol: Ta # 27 coordinates: [ 0.666079090000000, 0.365759250000000, 0.655195110000000 ] mass: 180.947880 reduced_to: 27 - symbol: Ta # 28 coordinates: [ 0.333920910000000, 0.865759250000000, 0.844804890000000 ] mass: 180.947880 reduced_to: 28 - symbol: Ta # 29 coordinates: [ 0.166079090000000, 0.365759250000000, 0.844804890000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.833920910000000, 0.865759250000000, 0.655195110000000 ] mass: 180.947880 reduced_to: 30 - symbol: Ta # 31 coordinates: [ 0.333920910000000, 0.634240750000000, 0.344804890000000 ] mass: 180.947880 reduced_to: 31 - symbol: Ta # 32 coordinates: [ 0.666079090000000, 0.134240750000000, 0.155195110000000 ] mass: 180.947880 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.806438500000000, 0.751933030000000, 0.117200660000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.193561500000000, 0.251933030000000, 0.382799340000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.693561500000000, 0.248066970000000, 0.617200660000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.306438500000000, 0.748066970000000, 0.882799340000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.193561500000000, 0.248066970000000, 0.882799340000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.806438500000000, 0.748066970000000, 0.617200660000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.306438500000000, 0.751933030000000, 0.382799340000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.693561500000000, 0.251933030000000, 0.117200660000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.747692470000000, 0.575277100000000, 0.005069640000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.252307530000000, 0.075277100000000, 0.494930360000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.752307530000000, 0.424722900000000, 0.505069640000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.247692470000000, 0.924722900000000, 0.994930360000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.252307530000000, 0.424722900000000, 0.994930360000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.747692470000000, 0.924722900000000, 0.505069640000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.247692470000000, 0.575277100000000, 0.494930360000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.752307530000000, 0.075277100000000, 0.005069640000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.180593690000000, 0.612173870000000, 0.178429460000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.819406310000000, 0.112173870000000, 0.321570540000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.319406310000000, 0.387826130000000, 0.678429460000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.680593690000000, 0.887826130000000, 0.821570540000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.819406310000000, 0.387826130000000, 0.821570540000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.180593690000000, 0.887826130000000, 0.678429460000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.680593690000000, 0.612173870000000, 0.321570540000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.319406310000000, 0.112173870000000, 0.178429460000000 ] mass: 14.006700 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.959113090000000, 0.417108210000000, 0.244953820000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.040886910000000, 0.917108210000000, 0.255046180000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.540886910000000, 0.582891790000000, 0.744953820000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.459113090000000, 0.082891790000000, 0.755046180000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.040886910000000, 0.582891790000000, 0.755046180000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.959113090000000, 0.082891790000000, 0.744953820000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.459113090000000, 0.417108210000000, 0.255046180000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.540886910000000, 0.917108210000000, 0.244953820000000 ] mass: 18.998403 reduced_to: 64supercell: lattice: - [ 11.113808700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.795512770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.732565749999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.391231715000000, 0.715249320000000, 0.869390860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.891231715000000, 0.715249320000000, 0.869390860000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.108768285000000, 0.215249320000000, 0.630609140000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.608768285000000, 0.215249320000000, 0.630609140000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.358768285000000, 0.284750680000000, 0.369390860000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.858768285000000, 0.284750680000000, 0.369390860000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.141231715000000, 0.784750680000000, 0.130609140000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.641231715000000, 0.784750680000000, 0.130609140000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.108768285000000, 0.284750680000000, 0.130609140000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.608768285000000, 0.284750680000000, 0.130609140000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.391231715000000, 0.784750680000000, 0.369390860000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.891231715000000, 0.784750680000000, 0.369390860000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.141231715000000, 0.715249320000000, 0.630609140000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.641231715000000, 0.715249320000000, 0.630609140000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.358768285000000, 0.215249320000000, 0.869390860000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.858768285000000, 0.215249320000000, 0.869390860000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.353590815000000, 0.414796750000000, 0.050736300000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.853590815000000, 0.414796750000000, 0.050736300000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.146409185000000, 0.914796750000000, 0.449263700000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.646409185000000, 0.914796750000000, 0.449263700000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.396409185000000, 0.585203250000000, 0.550736300000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.896409185000000, 0.585203250000000, 0.550736300000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.103590815000000, 0.085203250000000, 0.949263700000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.603590815000000, 0.085203250000000, 0.949263700000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 25 coordinates: [ 0.146409185000000, 0.585203250000000, 0.949263700000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.646409185000000, 0.585203250000000, 0.949263700000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.353590815000000, 0.085203250000000, 0.550736300000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.853590815000000, 0.085203250000000, 0.550736300000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 29 coordinates: [ 0.103590815000000, 0.414796750000000, 0.449263700000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.603590815000000, 0.414796750000000, 0.449263700000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.396409185000000, 0.914796750000000, 0.050736300000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.896409185000000, 0.914796750000000, 0.050736300000000 ] mass: 87.620000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.104774145000000, 0.478776160000000, 0.166053970000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.604774145000000, 0.478776160000000, 0.166053970000000 ] mass: 6.941000 reduced_to: 33 - 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