# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28e5bd01-ef30-4247-9f6c-dffbaf6d9b16/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 Na2Cd(SiO3)2 / Pmn2_1 (31) / materials id 555363](https://mdr.nims.go.jp/datasets/9e094410-010c-4306-99d1-4e03bcc88cd4) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.439429140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.481863050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.520029570000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.759174770000000, 0.229054740000000, 0.507233290000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.491959850000000, 0.489527910000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.274809340000000, 0.724717910000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.259174770000000, 0.770945260000000, 0.007233290000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.774660910000000, 0.283915690000000, 0.983971740000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.225339090000000, 0.283915690000000, 0.983971740000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.740825230000000, 0.770945260000000, 0.007233290000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.240825230000000, 0.229054740000000, 0.507233290000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.725339090000000, 0.716084310000000, 0.483971740000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.725190660000000, 0.224717910000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.274660910000000, 0.716084310000000, 0.483971740000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.508040150000000, 0.989527910000000 ] mass: 22.989769 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.982999690000000, 0.500155880000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.733781840000000, 0.753257580000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.750087890000000, 0.249378940000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.249912110000000, 0.749378940000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.500000000000000, 0.017000310000000, 0.000155880000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.266218160000000, 0.253257580000000 ] mass: 112.411000 - symbol: Si # 19 coordinates: [ 0.223229720000000, 0.030809950000000, 0.241366080000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.499877110000000, 0.464758320000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.276770280000000, 0.969190050000000, 0.741366080000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.999890070000000, 0.528997300000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.723229720000000, 0.969190050000000, 0.741366080000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.223277990000000, 0.468514580000000, 0.253427120000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.500000000000000, 0.500122890000000, 0.964758320000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.000109930000000, 0.028997300000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.723277990000000, 0.531485420000000, 0.753427120000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.776770280000000, 0.030809950000000, 0.241366080000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.776722010000000, 0.468514580000000, 0.253427120000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.276722010000000, 0.531485420000000, 0.753427120000000 ] mass: 28.085500 - symbol: O # 31 coordinates: [ 0.865069750000000, 0.022486130000000, 0.688870770000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.781023640000000, 0.248794150000000, 0.252078840000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.634930250000000, 0.977513870000000, 0.188870770000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.134819290000000, 0.478270580000000, 0.803062110000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.806127930000000, 0.464242120000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.718976360000000, 0.751205850000000, 0.752078840000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.321312370000000, 0.053687820000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.875504410000000, 0.973734260000000, 0.125437640000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.678687630000000, 0.553687820000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.218976360000000, 0.248794150000000, 0.252078840000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.671816310000000, 0.453416840000000, 0.621997060000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.171816310000000, 0.546583160000000, 0.121997060000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.125725530000000, 0.527342340000000, 0.371685560000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.179989870000000, 0.444744760000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.328183690000000, 0.453416840000000, 0.621997060000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.374274470000000, 0.472657660000000, 0.871685560000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.193872070000000, 0.964242120000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.365180710000000, 0.521729420000000, 0.303062110000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.675396050000000, 0.050836620000000, 0.875660210000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.696937340000000, 0.028950530000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.134930250000000, 0.022486130000000, 0.688870770000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.375504410000000, 0.026265740000000, 0.625437640000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.365069750000000, 0.977513870000000, 0.188870770000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.124495590000000, 0.973734260000000, 0.125437640000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.828183690000000, 0.546583160000000, 0.121997060000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.175396050000000, 0.949163380000000, 0.375660210000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.281023640000000, 0.751205850000000, 0.752078840000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.634819290000000, 0.521729420000000, 0.303062110000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.865180710000000, 0.478270580000000, 0.803062110000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.625725530000000, 0.472657660000000, 0.871685560000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.624495590000000, 0.026265740000000, 0.625437640000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.000000000000000, 0.820010130000000, 0.944744760000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.874274470000000, 0.527342340000000, 0.371685560000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.324603950000000, 0.050836620000000, 0.875660210000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.303062660000000, 0.528950530000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.824603950000000, 0.949163380000000, 0.375660210000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.095790678454665, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133656549621020, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095056767031502 ] # c*unit_cell: lattice: - [ 10.439429140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.481863050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.520029570000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.759174770000000, 0.229054740000000, 0.507233290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.491959850000000, 0.489527910000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.274809340000000, 0.724717910000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.259174770000000, 0.770945260000000, 0.007233290000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.774660910000000, 0.283915690000000, 0.983971740000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.225339090000000, 0.283915690000000, 0.983971740000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.740825230000000, 0.770945260000000, 0.007233290000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.240825230000000, 0.229054740000000, 0.507233290000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.725339090000000, 0.716084310000000, 0.483971740000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.725190660000000, 0.224717910000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.274660910000000, 0.716084310000000, 0.483971740000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.508040150000000, 0.989527910000000 ] mass: 22.989769 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.982999690000000, 0.500155880000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.733781840000000, 0.753257580000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.750087890000000, 0.249378940000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.249912110000000, 0.749378940000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.500000000000000, 0.017000310000000, 0.000155880000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.266218160000000, 0.253257580000000 ] mass: 112.411000 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.223229720000000, 0.030809950000000, 0.241366080000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.499877110000000, 0.464758320000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.276770280000000, 0.969190050000000, 0.741366080000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.999890070000000, 0.528997300000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.723229720000000, 0.969190050000000, 0.741366080000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.223277990000000, 0.468514580000000, 0.253427120000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.500000000000000, 0.500122890000000, 0.964758320000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.000109930000000, 0.028997300000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.723277990000000, 0.531485420000000, 0.753427120000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.776770280000000, 0.030809950000000, 0.241366080000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.776722010000000, 0.468514580000000, 0.253427120000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.276722010000000, 0.531485420000000, 0.753427120000000 ] mass: 28.085500 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.865069750000000, 0.022486130000000, 0.688870770000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.781023640000000, 0.248794150000000, 0.252078840000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.634930250000000, 0.977513870000000, 0.188870770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.134819290000000, 0.478270580000000, 0.803062110000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.806127930000000, 0.464242120000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.718976360000000, 0.751205850000000, 0.752078840000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.321312370000000, 0.053687820000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.875504410000000, 0.973734260000000, 0.125437640000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.678687630000000, 0.553687820000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.218976360000000, 0.248794150000000, 0.252078840000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.671816310000000, 0.453416840000000, 0.621997060000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.171816310000000, 0.546583160000000, 0.121997060000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.125725530000000, 0.527342340000000, 0.371685560000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.179989870000000, 0.444744760000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.328183690000000, 0.453416840000000, 0.621997060000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.374274470000000, 0.472657660000000, 0.871685560000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.193872070000000, 0.964242120000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.365180710000000, 0.521729420000000, 0.303062110000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.675396050000000, 0.050836620000000, 0.875660210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.696937340000000, 0.028950530000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.134930250000000, 0.022486130000000, 0.688870770000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.375504410000000, 0.026265740000000, 0.625437640000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.365069750000000, 0.977513870000000, 0.188870770000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.124495590000000, 0.973734260000000, 0.125437640000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.828183690000000, 0.546583160000000, 0.121997060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.175396050000000, 0.949163380000000, 0.375660210000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.281023640000000, 0.751205850000000, 0.752078840000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.634819290000000, 0.521729420000000, 0.303062110000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.865180710000000, 0.478270580000000, 0.803062110000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.625725530000000, 0.472657660000000, 0.871685560000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.624495590000000, 0.026265740000000, 0.625437640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.000000000000000, 0.820010130000000, 0.944744760000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.874274470000000, 0.527342340000000, 0.371685560000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.324603950000000, 0.050836620000000, 0.875660210000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.303062660000000, 0.528950530000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.824603950000000, 0.949163380000000, 0.375660210000000 ] mass: 15.999400 reduced_to: 66supercell: lattice: - [ 10.439429140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.963726100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.520029570000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.759174770000000, 0.114527370000000, 0.507233290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.759174770000000, 0.614527370000000, 0.507233290000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.245979925000000, 0.489527910000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.745979925000000, 0.489527910000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.137404670000000, 0.724717910000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.637404670000000, 0.724717910000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.259174770000000, 0.385472630000000, 0.007233290000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.259174770000000, 0.885472630000000, 0.007233290000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.774660910000000, 0.141957845000000, 0.983971740000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.774660910000000, 0.641957845000000, 0.983971740000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.225339090000000, 0.141957845000000, 0.983971740000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.225339090000000, 0.641957845000000, 0.983971740000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.740825230000000, 0.385472630000000, 0.007233290000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.740825230000000, 0.885472630000000, 0.007233290000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.240825230000000, 0.114527370000000, 0.507233290000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.240825230000000, 0.614527370000000, 0.507233290000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.725339090000000, 0.358042155000000, 0.483971740000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.725339090000000, 0.858042155000000, 0.483971740000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.362595330000000, 0.224717910000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.862595330000000, 0.224717910000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.274660910000000, 0.358042155000000, 0.483971740000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.274660910000000, 0.858042155000000, 0.483971740000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.254020075000000, 0.989527910000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.000000000000000, 0.754020075000000, 0.989527910000000 ] mass: 22.989769 reduced_to: 23 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.491499845000000, 0.500155880000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.000000000000000, 0.991499845000000, 0.500155880000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.000000000000000, 0.366890920000000, 0.753257580000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.000000000000000, 0.866890920000000, 0.753257580000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 29 coordinates: [ 0.500000000000000, 0.375043945000000, 0.249378940000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.500000000000000, 0.875043945000000, 0.249378940000000 ] mass: 112.411000 reduced_to: 29 - 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