# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64c92fe2-9e30-4ba4-808b-c1a13363bb88/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 Na5SiAs3 / P2_1/c (14) / materials id 18139](https://mdr.nims.go.jp/datasets/3d1e9f9b-e272-4402-8f70-12d5d4c25e96) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.151798070000000, 0.000000000000000, -0.015661180000000 ] # a - [ 0.000000000000000, 7.444133530000000, 0.000000000000000 ] # b - [ -8.069777370000001, 0.000000000000000, 13.320726120000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.441008020000000, 0.494786070000000, 0.757175320000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.558991980000000, 0.994786070000000, 0.742824680000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.558991980000000, 0.505213930000000, 0.242824680000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.441008020000000, 0.005213930000000, 0.257175320000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.749648230000000, 0.031578230000000, 0.583743570000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.250351770000000, 0.531578230000000, 0.916256430000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.250351770000000, 0.968421770000000, 0.416256430000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.749648230000000, 0.468421770000000, 0.083743570000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.913855040000000, 0.515362350000000, 0.588379700000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.086144960000000, 0.015362350000000, 0.911620300000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.086144960000000, 0.484637650000000, 0.411620300000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.913855040000000, 0.984637650000000, 0.088379700000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.842645210000000, 0.663476770000000, 0.919676020000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.157354790000000, 0.163476770000000, 0.580323980000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.157354790000000, 0.336523230000000, 0.080323980000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.842645210000000, 0.836523230000000, 0.419676020000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.166339380000000, 0.847678790000000, 0.741221970000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.833660620000000, 0.347678790000000, 0.758778030000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.833660620000000, 0.152321210000000, 0.258778030000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.166339380000000, 0.652321210000000, 0.241221970000000 ] mass: 22.989769 - symbol: Si # 21 coordinates: [ 0.515042360000000, 0.859716200000000, 0.085162030000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.484957640000000, 0.359716200000000, 0.414837970000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.484957640000000, 0.140283800000000, 0.914837970000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.515042360000000, 0.640283800000000, 0.585162030000000 ] mass: 28.085500 - symbol: As # 25 coordinates: [ 0.240399520000000, 0.761107740000000, 0.580584700000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.759600480000000, 0.261107740000000, 0.919415300000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.759600480000000, 0.238892260000000, 0.419415300000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.240399520000000, 0.738892260000000, 0.080584700000000 ] mass: 74.921600 - symbol: As # 29 coordinates: [ 0.809281770000000, 0.734481480000000, 0.725856060000000 ] mass: 74.921600 - symbol: As # 30 coordinates: [ 0.190718230000000, 0.234481480000000, 0.774143940000000 ] mass: 74.921600 - symbol: As # 31 coordinates: [ 0.190718230000000, 0.265518520000000, 0.274143940000000 ] mass: 74.921600 - symbol: As # 32 coordinates: [ 0.809281770000000, 0.765518520000000, 0.225856060000000 ] mass: 74.921600 - symbol: As # 33 coordinates: [ 0.523201880000000, 0.814716230000000, 0.933930180000000 ] mass: 74.921600 - symbol: As # 34 coordinates: [ 0.476798120000000, 0.314716230000000, 0.566069820000000 ] mass: 74.921600 - symbol: As # 35 coordinates: [ 0.476798120000000, 0.185283770000000, 0.066069820000000 ] mass: 74.921600 - symbol: As # 36 coordinates: [ 0.523201880000000, 0.685283770000000, 0.433930180000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.122815263361792, 0.000000000000000, 0.074402237838937 ] # a* - [ 0.000000000000000, 0.134333968617030, 0.000000000000000 ] # b* - [ 0.000144393926347, 0.000000000000000, 0.075158457415923 ] # c*unit_cell: lattice: - [ 8.151798070000000, 0.000000000000000, -0.015661180000000 ] # a - [ 0.000000000000000, 7.444133530000000, 0.000000000000000 ] # b - [ -8.069777370000001, 0.000000000000000, 13.320726120000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.441008020000000, 0.494786070000000, 0.757175320000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.558991980000000, 0.994786070000000, 0.742824680000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.558991980000000, 0.505213930000000, 0.242824680000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.441008020000000, 0.005213930000000, 0.257175320000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.749648230000000, 0.031578230000000, 0.583743570000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250351770000000, 0.531578230000000, 0.916256430000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.250351770000000, 0.968421770000000, 0.416256430000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.749648230000000, 0.468421770000000, 0.083743570000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.913855040000000, 0.515362350000000, 0.588379700000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.086144960000000, 0.015362350000000, 0.911620300000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.086144960000000, 0.484637650000000, 0.411620300000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.913855040000000, 0.984637650000000, 0.088379700000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.842645210000000, 0.663476770000000, 0.919676020000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.157354790000000, 0.163476770000000, 0.580323980000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.157354790000000, 0.336523230000000, 0.080323980000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.842645210000000, 0.836523230000000, 0.419676020000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.166339380000000, 0.847678790000000, 0.741221970000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.833660620000000, 0.347678790000000, 0.758778030000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.833660620000000, 0.152321210000000, 0.258778030000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.166339380000000, 0.652321210000000, 0.241221970000000 ] mass: 22.989769 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.515042360000000, 0.859716200000000, 0.085162030000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.484957640000000, 0.359716200000000, 0.414837970000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.484957640000000, 0.140283800000000, 0.914837970000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.515042360000000, 0.640283800000000, 0.585162030000000 ] mass: 28.085500 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.240399520000000, 0.761107740000000, 0.580584700000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.759600480000000, 0.261107740000000, 0.919415300000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 27 coordinates: [ 0.759600480000000, 0.238892260000000, 0.419415300000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.240399520000000, 0.738892260000000, 0.080584700000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.809281770000000, 0.734481480000000, 0.725856060000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.190718230000000, 0.234481480000000, 0.774143940000000 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.190718230000000, 0.265518520000000, 0.274143940000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.809281770000000, 0.765518520000000, 0.225856060000000 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.523201880000000, 0.814716230000000, 0.933930180000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.476798120000000, 0.314716230000000, 0.566069820000000 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.476798120000000, 0.185283770000000, 0.066069820000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.523201880000000, 0.685283770000000, 0.433930180000000 ] mass: 74.921600 reduced_to: 36supercell: lattice: - [ 16.303596140000000, 0.000000000000000, -0.031322360000000 ] # a - [ 0.000000000000000, 14.888267060000000, 0.000000000000000 ] # b - [ -8.069777370000001, 0.000000000000000, 13.320726120000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.220504010000000, 0.247393035000000, 0.757175320000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.720504010000000, 0.247393035000000, 0.757175320000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.220504010000000, 0.747393035000000, 0.757175320000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.720504010000000, 0.747393035000000, 0.757175320000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.279495990000000, 0.497393035000000, 0.742824680000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.779495990000000, 0.497393035000000, 0.742824680000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.279495990000000, 0.997393035000000, 0.742824680000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.779495990000000, 0.997393035000000, 0.742824680000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.279495990000000, 0.252606965000000, 0.242824680000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.779495990000000, 0.252606965000000, 0.242824680000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.279495990000000, 0.752606965000000, 0.242824680000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.779495990000000, 0.752606965000000, 0.242824680000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.220504010000000, 0.002606965000000, 0.257175320000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.720504010000000, 0.002606965000000, 0.257175320000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.220504010000000, 0.502606965000000, 0.257175320000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.720504010000000, 0.502606965000000, 0.257175320000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.374824115000000, 0.015789115000000, 0.583743570000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.874824115000000, 0.015789115000000, 0.583743570000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.374824115000000, 0.515789115000000, 0.583743570000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.874824115000000, 0.515789115000000, 0.583743570000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.125175885000000, 0.265789115000000, 0.916256430000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.625175885000000, 0.265789115000000, 0.916256430000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.125175885000000, 0.765789115000000, 0.916256430000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.625175885000000, 0.765789115000000, 0.916256430000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.125175885000000, 0.484210885000000, 0.416256430000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.625175885000000, 0.484210885000000, 0.416256430000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.125175885000000, 0.984210885000000, 0.416256430000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.625175885000000, 0.984210885000000, 0.416256430000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.374824115000000, 0.234210885000000, 0.083743570000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.874824115000000, 0.234210885000000, 0.083743570000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.374824115000000, 0.734210885000000, 0.083743570000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.874824115000000, 0.734210885000000, 0.083743570000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.456927520000000, 0.257681175000000, 0.588379700000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.956927520000000, 0.257681175000000, 0.588379700000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.456927520000000, 0.757681175000000, 0.588379700000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.956927520000000, 0.757681175000000, 0.588379700000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.043072480000000, 0.007681175000000, 0.911620300000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.543072480000000, 0.007681175000000, 0.911620300000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.043072480000000, 0.507681175000000, 0.911620300000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.543072480000000, 0.507681175000000, 0.911620300000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.043072480000000, 0.242318825000000, 0.411620300000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.543072480000000, 0.242318825000000, 0.411620300000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.043072480000000, 0.742318825000000, 0.411620300000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.543072480000000, 0.742318825000000, 0.411620300000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.456927520000000, 0.492318825000000, 0.088379700000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.956927520000000, 0.492318825000000, 0.088379700000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.456927520000000, 0.992318825000000, 0.088379700000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.956927520000000, 0.992318825000000, 0.088379700000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.421322605000000, 0.331738385000000, 0.919676020000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.921322605000000, 0.331738385000000, 0.919676020000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.421322605000000, 0.831738385000000, 0.919676020000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.921322605000000, 0.831738385000000, 0.919676020000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.078677395000000, 0.081738385000000, 0.580323980000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.578677395000000, 0.081738385000000, 0.580323980000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.078677395000000, 0.581738385000000, 0.580323980000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.578677395000000, 0.581738385000000, 0.580323980000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.078677395000000, 0.168261615000000, 0.080323980000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.578677395000000, 0.168261615000000, 0.080323980000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.078677395000000, 0.668261615000000, 0.080323980000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.578677395000000, 0.668261615000000, 0.080323980000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.421322605000000, 0.418261615000000, 0.419676020000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.921322605000000, 0.418261615000000, 0.419676020000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.421322605000000, 0.918261615000000, 0.419676020000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.921322605000000, 0.918261615000000, 0.419676020000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.083169690000000, 0.423839395000000, 0.741221970000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.583169690000000, 0.423839395000000, 0.741221970000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.083169690000000, 0.923839395000000, 0.741221970000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.583169690000000, 0.923839395000000, 0.741221970000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.416830310000000, 0.173839395000000, 0.758778030000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.916830310000000, 0.173839395000000, 0.758778030000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.416830310000000, 0.673839395000000, 0.758778030000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.916830310000000, 0.673839395000000, 0.758778030000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.416830310000000, 0.076160605000000, 0.258778030000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.916830310000000, 0.076160605000000, 0.258778030000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.416830310000000, 0.576160605000000, 0.258778030000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.916830310000000, 0.576160605000000, 0.258778030000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.083169690000000, 0.326160605000000, 0.241221970000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.583169690000000, 0.326160605000000, 0.241221970000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.083169690000000, 0.826160605000000, 0.241221970000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.583169690000000, 0.826160605000000, 0.241221970000000 ] mass: 22.989769 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.257521180000000, 0.429858100000000, 0.085162030000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.757521180000000, 0.429858100000000, 0.085162030000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.257521180000000, 0.929858100000000, 0.085162030000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.757521180000000, 0.929858100000000, 0.085162030000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.242478820000000, 0.179858100000000, 0.414837970000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.742478820000000, 0.179858100000000, 0.414837970000000 ] mass: 28.085500 reduced_to: 85 - 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