# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c3d04fd-0efe-4997-b62b-919a9f251692/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 Na3TmSi2O7 / P6_3 (173) / materials id 555421](https://mdr.nims.go.jp/datasets/4af286a4-10f4-484c-89d2-fdc45faa15d3) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.371082930000000, 0.000000040000000, 0.000000000000000 ] # a - [ -4.685541510000000, 8.115595839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.690717200000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.317401970000000, 0.331732570000000, 0.393750470000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.682598030000000, 0.668267430000000, 0.893750470000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.481910920000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.983654730000000, 0.315299980000000, 0.571291420000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.014330570000000, 0.682598030000000, 0.393750470000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.668267430000000, 0.985669430000000, 0.393750470000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.684700020000000, 0.668354770000000, 0.571291420000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.231191480000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.985669430000000, 0.317401970000000, 0.893750470000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.668354770000000, 0.983654730000000, 0.071291420000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.331645230000000, 0.016345270000000, 0.571291420000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.331732570000000, 0.014330570000000, 0.893750470000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.016345270000000, 0.684700020000000, 0.071291420000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.981910920000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.731191480000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.705592470000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.315299980000000, 0.331645230000000, 0.071291420000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205592470000000 ] mass: 22.989769 - symbol: Tm # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.461428160000000 ] mass: 168.934210 - symbol: Tm # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232234590000000 ] mass: 168.934210 - symbol: Tm # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732234590000000 ] mass: 168.934210 - symbol: Tm # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999878380000000 ] mass: 168.934210 - symbol: Tm # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.961428160000000 ] mass: 168.934210 - symbol: Tm # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499878380000000 ] mass: 168.934210 - symbol: Si # 25 coordinates: [ 0.346411940000000, 0.018595060000000, 0.342309040000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.671735460000000, 0.653092570000000, 0.123107690000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.018642910000000, 0.671735460000000, 0.623107690000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.327816860000000, 0.346411940000000, 0.842309040000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.981357090000000, 0.328264540000000, 0.123107690000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.653092570000000, 0.981357090000000, 0.623107690000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.981404940000000, 0.327816860000000, 0.342309040000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.653588060000000, 0.981404940000000, 0.842309040000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.346907430000000, 0.018642910000000, 0.123107690000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.018595060000000, 0.672183140000000, 0.842309040000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.328264540000000, 0.346907430000000, 0.623107690000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.672183140000000, 0.653588060000000, 0.342309040000000 ] mass: 28.085500 - symbol: O # 37 coordinates: [ 0.195304660000000, 0.150076310000000, 0.622774540000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.728374730000000, 0.553985770000000, 0.048302840000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.825611050000000, 0.271625270000000, 0.048302840000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.174388950000000, 0.728374730000000, 0.548302840000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.576871380000000, 0.898249140000000, 0.732877870000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.560477810000000, 0.830012060000000, 0.920186150000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.954771660000000, 0.804695340000000, 0.622774540000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.849923690000000, 0.045228340000000, 0.622774540000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.871740050000000, 0.484651400000000, 0.601724810000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.423128620000000, 0.101750860000000, 0.232877870000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.387088650000000, 0.871740050000000, 0.101724810000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.388258020000000, 0.872395170000000, 0.362529340000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.951358590000000, 0.802763570000000, 0.840733800000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.127604830000000, 0.515862850000000, 0.362529340000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.804695340000000, 0.849923690000000, 0.122774540000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.169987940000000, 0.730465770000000, 0.920186150000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.484651400000000, 0.612911350000000, 0.101724810000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.321377760000000, 0.423128620000000, 0.732877870000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.484137150000000, 0.611741980000000, 0.362529340000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.269534230000000, 0.439522190000000, 0.920186150000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.851404960000000, 0.048641410000000, 0.840733800000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.101750860000000, 0.678622240000000, 0.732877870000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.515348600000000, 0.387088650000000, 0.601724810000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.802763570000000, 0.851404960000000, 0.340733800000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.439522190000000, 0.169987940000000, 0.420186150000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.553985770000000, 0.825611050000000, 0.548302840000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.515862850000000, 0.388258020000000, 0.862529340000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.612911350000000, 0.128259950000000, 0.601724810000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.045228340000000, 0.195304660000000, 0.122774540000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.446014230000000, 0.174388950000000, 0.048302840000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.128259950000000, 0.515348600000000, 0.101724810000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.830012060000000, 0.269534230000000, 0.420186150000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.730465770000000, 0.560477810000000, 0.420186150000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.148595040000000, 0.951358590000000, 0.340733800000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.678622240000000, 0.576871380000000, 0.232877870000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.271625270000000, 0.446014230000000, 0.548302840000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.872395170000000, 0.484137150000000, 0.862529340000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.048641410000000, 0.197236430000000, 0.340733800000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.611741980000000, 0.127604830000000, 0.862529340000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.898249140000000, 0.321377760000000, 0.232877870000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.150076310000000, 0.954771660000000, 0.122774540000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.197236430000000, 0.148595040000000, 0.840733800000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.106711252584722, 0.061609771288193, 0.000000000000000 ] # a* - [ -0.000000000525956, 0.123219541392984, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073042192413411 ] # c*unit_cell: lattice: - [ 9.371082930000000, 0.000000040000000, 0.000000000000000 ] # a - [ -4.685541510000000, 8.115595839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.690717200000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.317401970000000, 0.331732570000000, 0.393750470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.682598030000000, 0.668267430000000, 0.893750470000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.481910920000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.983654730000000, 0.315299980000000, 0.571291420000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.014330570000000, 0.682598030000000, 0.393750470000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.668267430000000, 0.985669430000000, 0.393750470000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.684700020000000, 0.668354770000000, 0.571291420000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.231191480000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.985669430000000, 0.317401970000000, 0.893750470000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.668354770000000, 0.983654730000000, 0.071291420000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.331645230000000, 0.016345270000000, 0.571291420000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.331732570000000, 0.014330570000000, 0.893750470000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.016345270000000, 0.684700020000000, 0.071291420000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.981910920000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.731191480000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.705592470000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.315299980000000, 0.331645230000000, 0.071291420000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205592470000000 ] mass: 22.989769 reduced_to: 18 - symbol: Tm # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.461428160000000 ] mass: 168.934210 reduced_to: 19 - symbol: Tm # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232234590000000 ] mass: 168.934210 reduced_to: 20 - symbol: Tm # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732234590000000 ] mass: 168.934210 reduced_to: 21 - symbol: Tm # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.999878380000000 ] mass: 168.934210 reduced_to: 22 - symbol: Tm # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.961428160000000 ] mass: 168.934210 reduced_to: 23 - symbol: Tm # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499878380000000 ] mass: 168.934210 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.346411940000000, 0.018595060000000, 0.342309040000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.671735460000000, 0.653092570000000, 0.123107690000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.018642910000000, 0.671735460000000, 0.623107690000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.327816860000000, 0.346411940000000, 0.842309040000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.981357090000000, 0.328264540000000, 0.123107690000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.653092570000000, 0.981357090000000, 0.623107690000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.981404940000000, 0.327816860000000, 0.342309040000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.653588060000000, 0.981404940000000, 0.842309040000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.346907430000000, 0.018642910000000, 0.123107690000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.018595060000000, 0.672183140000000, 0.842309040000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.328264540000000, 0.346907430000000, 0.623107690000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.672183140000000, 0.653588060000000, 0.342309040000000 ] mass: 28.085500 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.195304660000000, 0.150076310000000, 0.622774540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.728374730000000, 0.553985770000000, 0.048302840000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.825611050000000, 0.271625270000000, 0.048302840000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.174388950000000, 0.728374730000000, 0.548302840000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.576871380000000, 0.898249140000000, 0.732877870000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.560477810000000, 0.830012060000000, 0.920186150000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.954771660000000, 0.804695340000000, 0.622774540000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.849923690000000, 0.045228340000000, 0.622774540000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.871740050000000, 0.484651400000000, 0.601724810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.423128620000000, 0.101750860000000, 0.232877870000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.387088650000000, 0.871740050000000, 0.101724810000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.388258020000000, 0.872395170000000, 0.362529340000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.951358590000000, 0.802763570000000, 0.840733800000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.127604830000000, 0.515862850000000, 0.362529340000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.804695340000000, 0.849923690000000, 0.122774540000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.169987940000000, 0.730465770000000, 0.920186150000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.484651400000000, 0.612911350000000, 0.101724810000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.321377760000000, 0.423128620000000, 0.732877870000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.484137150000000, 0.611741980000000, 0.362529340000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.269534230000000, 0.439522190000000, 0.920186150000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.851404960000000, 0.048641410000000, 0.840733800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.101750860000000, 0.678622240000000, 0.732877870000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.515348600000000, 0.387088650000000, 0.601724810000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.802763570000000, 0.851404960000000, 0.340733800000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.439522190000000, 0.169987940000000, 0.420186150000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.553985770000000, 0.825611050000000, 0.548302840000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.515862850000000, 0.388258020000000, 0.862529340000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.612911350000000, 0.128259950000000, 0.601724810000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.045228340000000, 0.195304660000000, 0.122774540000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.446014230000000, 0.174388950000000, 0.048302840000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.128259950000000, 0.515348600000000, 0.101724810000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.830012060000000, 0.269534230000000, 0.420186150000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.730465770000000, 0.560477810000000, 0.420186150000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.148595040000000, 0.951358590000000, 0.340733800000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.678622240000000, 0.576871380000000, 0.232877870000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.271625270000000, 0.446014230000000, 0.548302840000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.872395170000000, 0.484137150000000, 0.862529340000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.048641410000000, 0.197236430000000, 0.340733800000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.611741980000000, 0.127604830000000, 0.862529340000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.898249140000000, 0.321377760000000, 0.232877870000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.150076310000000, 0.954771660000000, 0.122774540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.197236430000000, 0.148595040000000, 0.840733800000000 ] mass: 15.999400 reduced_to: 78supercell: lattice: - [ 9.371082930000000, 0.000000040000000, 0.000000000000000 ] # a - [ -4.685541510000000, 8.115595839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.690717200000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.317401970000000, 0.331732570000000, 0.393750470000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.682598030000000, 0.668267430000000, 0.893750470000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.481910920000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.983654730000000, 0.315299980000000, 0.571291420000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.014330570000000, 0.682598030000000, 0.393750470000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.668267430000000, 0.985669430000000, 0.393750470000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.684700020000000, 0.668354770000000, 0.571291420000000 ] mass: 22.989769 reduced_to: 7 - 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