# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1dccd0b8-0b2b-4881-a10c-5c6ea6dce166/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 Ca5Al2(SiN4)2 / Pbcn (60) / materials id 866314](https://mdr.nims.go.jp/datasets/4a53f582-732d-4e98-8cf3-3c525f3ba453) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.200459870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.126432650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.407550400000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.698216480000000, 0.829878030000000, 0.104195810000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.801783520000000, 0.670121970000000, 0.604195810000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.198216480000000, 0.670121970000000, 0.895804190000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.301783520000000, 0.829878030000000, 0.395804190000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.301783520000000, 0.170121970000000, 0.895804190000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.198216480000000, 0.329878030000000, 0.395804190000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.801783520000000, 0.329878030000000, 0.104195810000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.698216480000000, 0.170121970000000, 0.604195810000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.636298860000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.863701140000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.363701140000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.136298860000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.640696510000000, 0.874543070000000, 0.425669820000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.859303490000000, 0.625456930000000, 0.925669820000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.140696510000000, 0.625456930000000, 0.574330180000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.359303490000000, 0.874543070000000, 0.074330180000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.359303490000000, 0.125456930000000, 0.574330180000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.140696510000000, 0.374543070000000, 0.074330180000000 ] mass: 40.078000 - symbol: Ca # 19 coordinates: [ 0.859303490000000, 0.374543070000000, 0.425669820000000 ] mass: 40.078000 - symbol: Ca # 20 coordinates: [ 0.640696510000000, 0.125456930000000, 0.925669820000000 ] mass: 40.078000 - symbol: Al # 21 coordinates: [ 0.645182590000000, 0.589927770000000, 0.263494580000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.854817410000000, 0.910072230000000, 0.763494580000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.145182590000000, 0.910072230000000, 0.736505420000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.354817410000000, 0.589927770000000, 0.236505420000000 ] mass: 26.981539 - symbol: Al # 25 coordinates: [ 0.354817410000000, 0.410072230000000, 0.736505420000000 ] mass: 26.981539 - symbol: Al # 26 coordinates: [ 0.145182590000000, 0.089927770000000, 0.236505420000000 ] mass: 26.981539 - symbol: Al # 27 coordinates: [ 0.854817410000000, 0.089927770000000, 0.263494580000000 ] mass: 26.981539 - symbol: Al # 28 coordinates: [ 0.645182590000000, 0.410072230000000, 0.763494580000000 ] mass: 26.981539 - symbol: Si # 29 coordinates: [ 0.993688850000000, 0.905208400000000, 0.070667880000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.506311150000000, 0.594791600000000, 0.570667880000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.493688850000000, 0.594791600000000, 0.929332120000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.006311150000000, 0.905208400000000, 0.429332120000000 ] mass: 28.085500 - symbol: Si # 33 coordinates: [ 0.006311150000000, 0.094791600000000, 0.929332120000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.493688850000000, 0.405208400000000, 0.429332120000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.506311150000000, 0.405208400000000, 0.070667880000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.993688850000000, 0.094791600000000, 0.570667880000000 ] mass: 28.085500 - symbol: N # 37 coordinates: [ 0.952514760000000, 0.638195690000000, 0.090624300000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.547485240000000, 0.861804310000000, 0.590624300000000 ] mass: 14.006700 - symbol: N # 39 coordinates: [ 0.452514760000000, 0.861804310000000, 0.909375700000000 ] mass: 14.006700 - symbol: N # 40 coordinates: [ 0.047485240000000, 0.638195690000000, 0.409375700000000 ] mass: 14.006700 - symbol: N # 41 coordinates: [ 0.047485240000000, 0.361804310000000, 0.909375700000000 ] mass: 14.006700 - symbol: N # 42 coordinates: [ 0.452514760000000, 0.138195690000000, 0.409375700000000 ] mass: 14.006700 - symbol: N # 43 coordinates: [ 0.547485240000000, 0.138195690000000, 0.090624300000000 ] mass: 14.006700 - symbol: N # 44 coordinates: [ 0.952514760000000, 0.361804310000000, 0.590624300000000 ] mass: 14.006700 - symbol: N # 45 coordinates: [ 0.857875000000000, 0.986624840000000, 0.494703390000000 ] mass: 14.006700 - symbol: N # 46 coordinates: [ 0.642125000000000, 0.513375160000000, 0.994703390000000 ] mass: 14.006700 - symbol: N # 47 coordinates: [ 0.357875000000000, 0.513375160000000, 0.505296610000000 ] mass: 14.006700 - symbol: N # 48 coordinates: [ 0.142125000000000, 0.986624840000000, 0.005296610000000 ] mass: 14.006700 - symbol: N # 49 coordinates: [ 0.142125000000000, 0.013375160000000, 0.505296610000000 ] mass: 14.006700 - symbol: N # 50 coordinates: [ 0.357875000000000, 0.486624840000000, 0.005296610000000 ] mass: 14.006700 - symbol: N # 51 coordinates: [ 0.642125000000000, 0.486624840000000, 0.494703390000000 ] mass: 14.006700 - symbol: N # 52 coordinates: [ 0.857875000000000, 0.013375160000000, 0.994703390000000 ] mass: 14.006700 - symbol: N # 53 coordinates: [ 0.721840290000000, 0.867023430000000, 0.267871080000000 ] mass: 14.006700 - symbol: N # 54 coordinates: [ 0.778159710000000, 0.632976570000000, 0.767871080000000 ] mass: 14.006700 - symbol: N # 55 coordinates: [ 0.221840290000000, 0.632976570000000, 0.732128920000000 ] mass: 14.006700 - symbol: N # 56 coordinates: [ 0.278159710000000, 0.867023430000000, 0.232128920000000 ] mass: 14.006700 - symbol: N # 57 coordinates: [ 0.278159710000000, 0.132976570000000, 0.732128920000000 ] mass: 14.006700 - symbol: N # 58 coordinates: [ 0.221840290000000, 0.367023430000000, 0.232128920000000 ] mass: 14.006700 - symbol: N # 59 coordinates: [ 0.778159710000000, 0.367023430000000, 0.267871080000000 ] mass: 14.006700 - symbol: N # 60 coordinates: [ 0.721840290000000, 0.132976570000000, 0.767871080000000 ] mass: 14.006700 - symbol: N # 61 coordinates: [ 0.520046490000000, 0.573606090000000, 0.161323030000000 ] mass: 14.006700 - symbol: N # 62 coordinates: [ 0.979953510000000, 0.926393910000000, 0.661323030000000 ] mass: 14.006700 - symbol: N # 63 coordinates: [ 0.020046490000000, 0.926393910000000, 0.838676970000000 ] mass: 14.006700 - symbol: N # 64 coordinates: [ 0.479953510000000, 0.573606090000000, 0.338676970000000 ] mass: 14.006700 - symbol: N # 65 coordinates: [ 0.479953510000000, 0.426393910000000, 0.838676970000000 ] mass: 14.006700 - symbol: N # 66 coordinates: [ 0.020046490000000, 0.073606090000000, 0.338676970000000 ] mass: 14.006700 - symbol: N # 67 coordinates: [ 0.979953510000000, 0.073606090000000, 0.161323030000000 ] mass: 14.006700 - symbol: N # 68 coordinates: [ 0.520046490000000, 0.426393910000000, 0.661323030000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.108690219198793, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.163227126964335, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.064903243801818 ] # c*unit_cell: lattice: - [ 9.200459870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.126432650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.407550400000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.698216480000000, 0.829878030000000, 0.104195810000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.801783520000000, 0.670121970000000, 0.604195810000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.198216480000000, 0.670121970000000, 0.895804190000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.301783520000000, 0.829878030000000, 0.395804190000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.301783520000000, 0.170121970000000, 0.895804190000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.198216480000000, 0.329878030000000, 0.395804190000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.801783520000000, 0.329878030000000, 0.104195810000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.698216480000000, 0.170121970000000, 0.604195810000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.636298860000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.863701140000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.363701140000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.136298860000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.640696510000000, 0.874543070000000, 0.425669820000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.859303490000000, 0.625456930000000, 0.925669820000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.140696510000000, 0.625456930000000, 0.574330180000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.359303490000000, 0.874543070000000, 0.074330180000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.359303490000000, 0.125456930000000, 0.574330180000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.140696510000000, 0.374543070000000, 0.074330180000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.859303490000000, 0.374543070000000, 0.425669820000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.640696510000000, 0.125456930000000, 0.925669820000000 ] mass: 40.078000 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.645182590000000, 0.589927770000000, 0.263494580000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.854817410000000, 0.910072230000000, 0.763494580000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.145182590000000, 0.910072230000000, 0.736505420000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.354817410000000, 0.589927770000000, 0.236505420000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 25 coordinates: [ 0.354817410000000, 0.410072230000000, 0.736505420000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.145182590000000, 0.089927770000000, 0.236505420000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.854817410000000, 0.089927770000000, 0.263494580000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.645182590000000, 0.410072230000000, 0.763494580000000 ] mass: 26.981539 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.993688850000000, 0.905208400000000, 0.070667880000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.506311150000000, 0.594791600000000, 0.570667880000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.493688850000000, 0.594791600000000, 0.929332120000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.006311150000000, 0.905208400000000, 0.429332120000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.006311150000000, 0.094791600000000, 0.929332120000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.493688850000000, 0.405208400000000, 0.429332120000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.506311150000000, 0.405208400000000, 0.070667880000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.993688850000000, 0.094791600000000, 0.570667880000000 ] mass: 28.085500 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.952514760000000, 0.638195690000000, 0.090624300000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.547485240000000, 0.861804310000000, 0.590624300000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.452514760000000, 0.861804310000000, 0.909375700000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.047485240000000, 0.638195690000000, 0.409375700000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.047485240000000, 0.361804310000000, 0.909375700000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.452514760000000, 0.138195690000000, 0.409375700000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.547485240000000, 0.138195690000000, 0.090624300000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.952514760000000, 0.361804310000000, 0.590624300000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.857875000000000, 0.986624840000000, 0.494703390000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.642125000000000, 0.513375160000000, 0.994703390000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.357875000000000, 0.513375160000000, 0.505296610000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.142125000000000, 0.986624840000000, 0.005296610000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.142125000000000, 0.013375160000000, 0.505296610000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.357875000000000, 0.486624840000000, 0.005296610000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.642125000000000, 0.486624840000000, 0.494703390000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.857875000000000, 0.013375160000000, 0.994703390000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.721840290000000, 0.867023430000000, 0.267871080000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.778159710000000, 0.632976570000000, 0.767871080000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.221840290000000, 0.632976570000000, 0.732128920000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.278159710000000, 0.867023430000000, 0.232128920000000 ] mass: 14.006700 reduced_to: 56 - symbol: N # 57 coordinates: [ 0.278159710000000, 0.132976570000000, 0.732128920000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.221840290000000, 0.367023430000000, 0.232128920000000 ] mass: 14.006700 reduced_to: 58 - symbol: N # 59 coordinates: [ 0.778159710000000, 0.367023430000000, 0.267871080000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.721840290000000, 0.132976570000000, 0.767871080000000 ] mass: 14.006700 reduced_to: 60 - symbol: N # 61 coordinates: [ 0.520046490000000, 0.573606090000000, 0.161323030000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.979953510000000, 0.926393910000000, 0.661323030000000 ] mass: 14.006700 reduced_to: 62 - symbol: N # 63 coordinates: [ 0.020046490000000, 0.926393910000000, 0.838676970000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 64 coordinates: [ 0.479953510000000, 0.573606090000000, 0.338676970000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.479953510000000, 0.426393910000000, 0.838676970000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.020046490000000, 0.073606090000000, 0.338676970000000 ] mass: 14.006700 reduced_to: 66 - symbol: N # 67 coordinates: [ 0.979953510000000, 0.073606090000000, 0.161323030000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.520046490000000, 0.426393910000000, 0.661323030000000 ] mass: 14.006700 reduced_to: 68supercell: lattice: - [ 9.200459870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.252865300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.407550400000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.698216480000000, 0.414939015000000, 0.104195810000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.698216480000000, 0.914939015000000, 0.104195810000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.801783520000000, 0.335060985000000, 0.604195810000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.801783520000000, 0.835060985000000, 0.604195810000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 5 coordinates: [ 0.198216480000000, 0.335060985000000, 0.895804190000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.198216480000000, 0.835060985000000, 0.895804190000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.301783520000000, 0.414939015000000, 0.395804190000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.301783520000000, 0.914939015000000, 0.395804190000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.301783520000000, 0.085060985000000, 0.895804190000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.301783520000000, 0.585060985000000, 0.895804190000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.198216480000000, 0.164939015000000, 0.395804190000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.198216480000000, 0.664939015000000, 0.395804190000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 13 coordinates: [ 0.801783520000000, 0.164939015000000, 0.104195810000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.801783520000000, 0.664939015000000, 0.104195810000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.698216480000000, 0.085060985000000, 0.604195810000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.698216480000000, 0.585060985000000, 0.604195810000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.318149430000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.000000000000000, 0.818149430000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.500000000000000, 0.431850570000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.931850570000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.181850570000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.681850570000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.500000000000000, 0.068149430000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.568149430000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 25 coordinates: [ 0.640696510000000, 0.437271535000000, 0.425669820000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.640696510000000, 0.937271535000000, 0.425669820000000 ] mass: 40.078000 reduced_to: 25 - 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