# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9d5d8bc2-74ec-4e87-b943-5c57d33ab4c9/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 CaSiN2 / Pbca (61) / materials id 568965](https://mdr.nims.go.jp/datasets/55a2751a-01c8-4def-b5d4-7a35daecdbc8) ## 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: - [ 5.104797740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.159845010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.798986230000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.651012350000000, 0.274538600000000, 0.812423390000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.740489030000000, 0.509036520000000, 0.934845060000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.240489030000000, 0.990963480000000, 0.065154940000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.848987650000000, 0.725461400000000, 0.312423390000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.348987650000000, 0.725461400000000, 0.187576610000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.259510970000000, 0.009036520000000, 0.565154940000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.259510970000000, 0.490963480000000, 0.065154940000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.348987650000000, 0.774538600000000, 0.687576610000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.151012350000000, 0.225461400000000, 0.187576610000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.151012350000000, 0.274538600000000, 0.687576610000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.740489030000000, 0.990963480000000, 0.434845060000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.651012350000000, 0.225461400000000, 0.312423390000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.240489030000000, 0.509036520000000, 0.565154940000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.759510970000000, 0.009036520000000, 0.934845060000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.759510970000000, 0.490963480000000, 0.434845060000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.848987650000000, 0.774538600000000, 0.812423390000000 ] mass: 40.078000 - symbol: Si # 17 coordinates: [ 0.273016680000000, 0.483620410000000, 0.311918860000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.682094050000000, 0.229790070000000, 0.062746320000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.682094050000000, 0.270209930000000, 0.562746320000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.182094050000000, 0.270209930000000, 0.937253680000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.817905950000000, 0.770209930000000, 0.562746320000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.317905950000000, 0.770209930000000, 0.937253680000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.817905950000000, 0.729790070000000, 0.062746320000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.726983320000000, 0.516379590000000, 0.688081140000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.182094050000000, 0.229790070000000, 0.437253680000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.226983320000000, 0.983620410000000, 0.311918860000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.726983320000000, 0.983620410000000, 0.188081140000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.317905950000000, 0.729790070000000, 0.437253680000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.226983320000000, 0.516379590000000, 0.811918860000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.273016680000000, 0.016379590000000, 0.811918860000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.773016680000000, 0.483620410000000, 0.188081140000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.773016680000000, 0.016379590000000, 0.688081140000000 ] mass: 28.085500 - symbol: N # 33 coordinates: [ 0.306037230000000, 0.427953630000000, 0.909863650000000 ] mass: 14.006700 - symbol: N # 34 coordinates: [ 0.597375430000000, 0.524176760000000, 0.285259980000000 ] mass: 14.006700 - symbol: N # 35 coordinates: [ 0.347292050000000, 0.277208810000000, 0.536277680000000 ] mass: 14.006700 - symbol: N # 36 coordinates: [ 0.777889920000000, 0.681319450000000, 0.662861040000000 ] mass: 14.006700 - symbol: N # 37 coordinates: [ 0.902624570000000, 0.024176760000000, 0.285259980000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.722110080000000, 0.181319450000000, 0.662861040000000 ] mass: 14.006700 - symbol: N # 39 coordinates: [ 0.222110080000000, 0.318680550000000, 0.337138960000000 ] mass: 14.006700 - symbol: N # 40 coordinates: [ 0.402624570000000, 0.475823240000000, 0.714740020000000 ] mass: 14.006700 - symbol: N # 41 coordinates: [ 0.597375430000000, 0.975823240000000, 0.785259980000000 ] mass: 14.006700 - symbol: N # 42 coordinates: [ 0.152707950000000, 0.722791190000000, 0.036277680000000 ] mass: 14.006700 - symbol: N # 43 coordinates: [ 0.193962770000000, 0.927953630000000, 0.909863650000000 ] mass: 14.006700 - symbol: N # 44 coordinates: [ 0.097375430000000, 0.975823240000000, 0.714740020000000 ] mass: 14.006700 - symbol: N # 45 coordinates: [ 0.277889920000000, 0.818680550000000, 0.337138960000000 ] mass: 14.006700 - symbol: N # 46 coordinates: [ 0.806037230000000, 0.427953630000000, 0.590136350000000 ] mass: 14.006700 - symbol: N # 47 coordinates: [ 0.152707950000000, 0.777208810000000, 0.536277680000000 ] mass: 14.006700 - symbol: N # 48 coordinates: [ 0.847292050000000, 0.222791190000000, 0.463722320000000 ] mass: 14.006700 - symbol: N # 49 coordinates: [ 0.652707950000000, 0.722791190000000, 0.463722320000000 ] mass: 14.006700 - symbol: N # 50 coordinates: [ 0.693962770000000, 0.927953630000000, 0.590136350000000 ] mass: 14.006700 - symbol: N # 51 coordinates: [ 0.097375430000000, 0.524176760000000, 0.214740020000000 ] mass: 14.006700 - symbol: N # 52 coordinates: [ 0.193962770000000, 0.572046370000000, 0.409863650000000 ] mass: 14.006700 - symbol: N # 53 coordinates: [ 0.222110080000000, 0.181319450000000, 0.837138960000000 ] mass: 14.006700 - symbol: N # 54 coordinates: [ 0.347292050000000, 0.222791190000000, 0.036277680000000 ] mass: 14.006700 - symbol: N # 55 coordinates: [ 0.402624570000000, 0.024176760000000, 0.214740020000000 ] mass: 14.006700 - symbol: N # 56 coordinates: [ 0.652707950000000, 0.777208810000000, 0.963722320000000 ] mass: 14.006700 - symbol: N # 57 coordinates: [ 0.277889920000000, 0.681319450000000, 0.837138960000000 ] mass: 14.006700 - symbol: N # 58 coordinates: [ 0.722110080000000, 0.318680550000000, 0.162861040000000 ] mass: 14.006700 - symbol: N # 59 coordinates: [ 0.902624570000000, 0.475823240000000, 0.785259980000000 ] mass: 14.006700 - symbol: N # 60 coordinates: [ 0.806037230000000, 0.072046370000000, 0.090136350000000 ] mass: 14.006700 - symbol: N # 61 coordinates: [ 0.847292050000000, 0.277208810000000, 0.963722320000000 ] mass: 14.006700 - symbol: N # 62 coordinates: [ 0.777889920000000, 0.818680550000000, 0.162861040000000 ] mass: 14.006700 - symbol: N # 63 coordinates: [ 0.306037230000000, 0.072046370000000, 0.409863650000000 ] mass: 14.006700 - symbol: N # 64 coordinates: [ 0.693962770000000, 0.572046370000000, 0.090136350000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.195894147218456, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.098426698341927, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.067572196126032 ] # c*unit_cell: lattice: - [ 5.104797740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.159845010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.798986230000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.651012350000000, 0.274538600000000, 0.812423390000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.740489030000000, 0.509036520000000, 0.934845060000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.240489030000000, 0.990963480000000, 0.065154940000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.848987650000000, 0.725461400000000, 0.312423390000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.348987650000000, 0.725461400000000, 0.187576610000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.259510970000000, 0.009036520000000, 0.565154940000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.259510970000000, 0.490963480000000, 0.065154940000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.348987650000000, 0.774538600000000, 0.687576610000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.151012350000000, 0.225461400000000, 0.187576610000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.151012350000000, 0.274538600000000, 0.687576610000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.740489030000000, 0.990963480000000, 0.434845060000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.651012350000000, 0.225461400000000, 0.312423390000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.240489030000000, 0.509036520000000, 0.565154940000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.759510970000000, 0.009036520000000, 0.934845060000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.759510970000000, 0.490963480000000, 0.434845060000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.848987650000000, 0.774538600000000, 0.812423390000000 ] mass: 40.078000 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.273016680000000, 0.483620410000000, 0.311918860000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.682094050000000, 0.229790070000000, 0.062746320000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.682094050000000, 0.270209930000000, 0.562746320000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.182094050000000, 0.270209930000000, 0.937253680000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.817905950000000, 0.770209930000000, 0.562746320000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.317905950000000, 0.770209930000000, 0.937253680000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.817905950000000, 0.729790070000000, 0.062746320000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.726983320000000, 0.516379590000000, 0.688081140000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.182094050000000, 0.229790070000000, 0.437253680000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.226983320000000, 0.983620410000000, 0.311918860000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.726983320000000, 0.983620410000000, 0.188081140000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.317905950000000, 0.729790070000000, 0.437253680000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.226983320000000, 0.516379590000000, 0.811918860000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.273016680000000, 0.016379590000000, 0.811918860000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.773016680000000, 0.483620410000000, 0.188081140000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.773016680000000, 0.016379590000000, 0.688081140000000 ] mass: 28.085500 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.306037230000000, 0.427953630000000, 0.909863650000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.597375430000000, 0.524176760000000, 0.285259980000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.347292050000000, 0.277208810000000, 0.536277680000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.777889920000000, 0.681319450000000, 0.662861040000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.902624570000000, 0.024176760000000, 0.285259980000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.722110080000000, 0.181319450000000, 0.662861040000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.222110080000000, 0.318680550000000, 0.337138960000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.402624570000000, 0.475823240000000, 0.714740020000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.597375430000000, 0.975823240000000, 0.785259980000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.152707950000000, 0.722791190000000, 0.036277680000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.193962770000000, 0.927953630000000, 0.909863650000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.097375430000000, 0.975823240000000, 0.714740020000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.277889920000000, 0.818680550000000, 0.337138960000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.806037230000000, 0.427953630000000, 0.590136350000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.152707950000000, 0.777208810000000, 0.536277680000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.847292050000000, 0.222791190000000, 0.463722320000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.652707950000000, 0.722791190000000, 0.463722320000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.693962770000000, 0.927953630000000, 0.590136350000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.097375430000000, 0.524176760000000, 0.214740020000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.193962770000000, 0.572046370000000, 0.409863650000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.222110080000000, 0.181319450000000, 0.837138960000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.347292050000000, 0.222791190000000, 0.036277680000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.402624570000000, 0.024176760000000, 0.214740020000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.652707950000000, 0.777208810000000, 0.963722320000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.277889920000000, 0.681319450000000, 0.837138960000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.722110080000000, 0.318680550000000, 0.162861040000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.902624570000000, 0.475823240000000, 0.785259980000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.806037230000000, 0.072046370000000, 0.090136350000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 61 coordinates: [ 0.847292050000000, 0.277208810000000, 0.963722320000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.777889920000000, 0.818680550000000, 0.162861040000000 ] mass: 14.006700 reduced_to: 62 - symbol: N # 63 coordinates: [ 0.306037230000000, 0.072046370000000, 0.409863650000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 64 coordinates: [ 0.693962770000000, 0.572046370000000, 0.090136350000000 ] mass: 14.006700 reduced_to: 64supercell: lattice: - [ 10.209595480000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.159845010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.798986230000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.325506175000000, 0.274538600000000, 0.812423390000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.825506175000000, 0.274538600000000, 0.812423390000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.370244515000000, 0.509036520000000, 0.934845060000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.870244515000000, 0.509036520000000, 0.934845060000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 5 coordinates: [ 0.120244515000000, 0.990963480000000, 0.065154940000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.620244515000000, 0.990963480000000, 0.065154940000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.424493825000000, 0.725461400000000, 0.312423390000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.924493825000000, 0.725461400000000, 0.312423390000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.174493825000000, 0.725461400000000, 0.187576610000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.674493825000000, 0.725461400000000, 0.187576610000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.129755485000000, 0.009036520000000, 0.565154940000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.629755485000000, 0.009036520000000, 0.565154940000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 13 coordinates: [ 0.129755485000000, 0.490963480000000, 0.065154940000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.629755485000000, 0.490963480000000, 0.065154940000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.174493825000000, 0.774538600000000, 0.687576610000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.674493825000000, 0.774538600000000, 0.687576610000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.075506175000000, 0.225461400000000, 0.187576610000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.575506175000000, 0.225461400000000, 0.187576610000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.075506175000000, 0.274538600000000, 0.687576610000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.575506175000000, 0.274538600000000, 0.687576610000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.370244515000000, 0.990963480000000, 0.434845060000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.870244515000000, 0.990963480000000, 0.434845060000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.325506175000000, 0.225461400000000, 0.312423390000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.825506175000000, 0.225461400000000, 0.312423390000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 25 coordinates: [ 0.120244515000000, 0.509036520000000, 0.565154940000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.620244515000000, 0.509036520000000, 0.565154940000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.379755485000000, 0.009036520000000, 0.934845060000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 28 coordinates: [ 0.879755485000000, 0.009036520000000, 0.934845060000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 29 coordinates: [ 0.379755485000000, 0.490963480000000, 0.434845060000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.879755485000000, 0.490963480000000, 0.434845060000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.424493825000000, 0.774538600000000, 0.812423390000000 ] mass: 40.078000 reduced_to: 31 - symbol: Ca # 32 coordinates: [ 0.924493825000000, 0.774538600000000, 0.812423390000000 ] mass: 40.078000 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.136508340000000, 0.483620410000000, 0.311918860000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.636508340000000, 0.483620410000000, 0.311918860000000 ] mass: 28.085500 reduced_to: 33 - 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