# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e2d7adc2-2657-459b-b822-9ebadefb32da/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 Na5SiP3 / P2_1/c (14) / materials id 5929](https://mdr.nims.go.jp/datasets/6614459c-bba1-4188-bdf3-d368c8c3fb6b) ## 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: - [ 7.893545450000000, 0.000000000000000, -0.012120320000000 ] # a - [ 0.000000000000000, 7.264973870000000, 0.000000000000000 ] # b - [ -7.741023550000000, 0.000000000000000, 13.024073250000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.943893590000000, 0.492236940000000, 0.757181580000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.056106410000000, 0.992236940000000, 0.742818420000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.056106410000000, 0.507763060000000, 0.242818420000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.943893590000000, 0.007763060000000, 0.257181580000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.585184800000000, 0.015187030000000, 0.911566530000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.414815200000000, 0.515187030000000, 0.588433470000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.414815200000000, 0.984812970000000, 0.088433470000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.585184800000000, 0.484812970000000, 0.411566530000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.244419810000000, 0.471698860000000, 0.081913430000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.755580190000000, 0.971698860000000, 0.418086570000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.755580190000000, 0.528301140000000, 0.918086570000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.244419810000000, 0.028301140000000, 0.581913430000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.663578610000000, 0.844631920000000, 0.741250120000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.336421390000000, 0.344631920000000, 0.758749880000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.336421390000000, 0.155368080000000, 0.258749880000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.663578610000000, 0.655368080000000, 0.241250120000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.341546850000000, 0.663302420000000, 0.919042170000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.658453150000000, 0.163302420000000, 0.580957830000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.658453150000000, 0.336697580000000, 0.080957830000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.341546850000000, 0.836697580000000, 0.419042170000000 ] mass: 22.989769 - symbol: Si # 21 coordinates: [ 0.987902600000000, 0.361628190000000, 0.416608930000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.012097400000000, 0.861628190000000, 0.083391070000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.012097400000000, 0.638371810000000, 0.583391070000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.987902600000000, 0.138371810000000, 0.916608930000000 ] mass: 28.085500 - symbol: P # 25 coordinates: [ 0.258128880000000, 0.258244610000000, 0.920535040000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.741871120000000, 0.758244610000000, 0.579464960000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.741871120000000, 0.741755390000000, 0.079464960000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.258128880000000, 0.241755390000000, 0.420535040000000 ] mass: 30.973762 - symbol: P # 29 coordinates: [ 0.700470860000000, 0.229601190000000, 0.778347490000000 ] mass: 30.973762 - symbol: P # 30 coordinates: [ 0.299529140000000, 0.729601190000000, 0.721652510000000 ] mass: 30.973762 - symbol: P # 31 coordinates: [ 0.299529140000000, 0.770398810000000, 0.221652510000000 ] mass: 30.973762 - symbol: P # 32 coordinates: [ 0.700470860000000, 0.270398810000000, 0.278347490000000 ] mass: 30.973762 - symbol: P # 33 coordinates: [ 0.020417730000000, 0.680899990000000, 0.434608630000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.979582270000000, 0.180899990000000, 0.065391370000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.979582270000000, 0.319100010000000, 0.565391370000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.020417730000000, 0.819100010000000, 0.934608630000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.126801507313430, 0.000000000000000, 0.075366088277242 ] # a* - [ 0.000000000000000, 0.137646744213273, 0.000000000000000 ] # b* - [ 0.000118002626031, 0.000000000000000, 0.076851031309047 ] # c*unit_cell: lattice: - [ 7.893545450000000, 0.000000000000000, -0.012120320000000 ] # a - [ 0.000000000000000, 7.264973870000000, 0.000000000000000 ] # b - [ -7.741023550000000, 0.000000000000000, 13.024073250000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.943893590000000, 0.492236940000000, 0.757181580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.056106410000000, 0.992236940000000, 0.742818420000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.056106410000000, 0.507763060000000, 0.242818420000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.943893590000000, 0.007763060000000, 0.257181580000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.585184800000000, 0.015187030000000, 0.911566530000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.414815200000000, 0.515187030000000, 0.588433470000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.414815200000000, 0.984812970000000, 0.088433470000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.585184800000000, 0.484812970000000, 0.411566530000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.244419810000000, 0.471698860000000, 0.081913430000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.755580190000000, 0.971698860000000, 0.418086570000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.755580190000000, 0.528301140000000, 0.918086570000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.244419810000000, 0.028301140000000, 0.581913430000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.663578610000000, 0.844631920000000, 0.741250120000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.336421390000000, 0.344631920000000, 0.758749880000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.336421390000000, 0.155368080000000, 0.258749880000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.663578610000000, 0.655368080000000, 0.241250120000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.341546850000000, 0.663302420000000, 0.919042170000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.658453150000000, 0.163302420000000, 0.580957830000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.658453150000000, 0.336697580000000, 0.080957830000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.341546850000000, 0.836697580000000, 0.419042170000000 ] mass: 22.989769 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.987902600000000, 0.361628190000000, 0.416608930000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.012097400000000, 0.861628190000000, 0.083391070000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.012097400000000, 0.638371810000000, 0.583391070000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.987902600000000, 0.138371810000000, 0.916608930000000 ] mass: 28.085500 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.258128880000000, 0.258244610000000, 0.920535040000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.741871120000000, 0.758244610000000, 0.579464960000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.741871120000000, 0.741755390000000, 0.079464960000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.258128880000000, 0.241755390000000, 0.420535040000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.700470860000000, 0.229601190000000, 0.778347490000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.299529140000000, 0.729601190000000, 0.721652510000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.299529140000000, 0.770398810000000, 0.221652510000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.700470860000000, 0.270398810000000, 0.278347490000000 ] mass: 30.973762 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.020417730000000, 0.680899990000000, 0.434608630000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.979582270000000, 0.180899990000000, 0.065391370000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.979582270000000, 0.319100010000000, 0.565391370000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.020417730000000, 0.819100010000000, 0.934608630000000 ] mass: 30.973762 reduced_to: 36supercell: lattice: - [ 15.787090900000001, 0.000000000000000, -0.024240640000000 ] # a - [ 0.000000000000000, 14.529947740000001, 0.000000000000000 ] # b - [ -7.741023550000000, 0.000000000000000, 13.024073250000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.471946795000000, 0.246118470000000, 0.757181580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.971946795000000, 0.246118470000000, 0.757181580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.471946795000000, 0.746118470000000, 0.757181580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.971946795000000, 0.746118470000000, 0.757181580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.028053205000000, 0.496118470000000, 0.742818420000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.528053205000000, 0.496118470000000, 0.742818420000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.028053205000000, 0.996118470000000, 0.742818420000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.528053205000000, 0.996118470000000, 0.742818420000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.028053205000000, 0.253881530000000, 0.242818420000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.528053205000000, 0.253881530000000, 0.242818420000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.028053205000000, 0.753881530000000, 0.242818420000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.528053205000000, 0.753881530000000, 0.242818420000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.471946795000000, 0.003881530000000, 0.257181580000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.971946795000000, 0.003881530000000, 0.257181580000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.471946795000000, 0.503881530000000, 0.257181580000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.971946795000000, 0.503881530000000, 0.257181580000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.292592400000000, 0.007593515000000, 0.911566530000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.792592400000000, 0.007593515000000, 0.911566530000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.292592400000000, 0.507593515000000, 0.911566530000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.792592400000000, 0.507593515000000, 0.911566530000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.207407600000000, 0.257593515000000, 0.588433470000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.707407600000000, 0.257593515000000, 0.588433470000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.207407600000000, 0.757593515000000, 0.588433470000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.707407600000000, 0.757593515000000, 0.588433470000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.207407600000000, 0.492406485000000, 0.088433470000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.707407600000000, 0.492406485000000, 0.088433470000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.207407600000000, 0.992406485000000, 0.088433470000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.707407600000000, 0.992406485000000, 0.088433470000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.292592400000000, 0.242406485000000, 0.411566530000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.792592400000000, 0.242406485000000, 0.411566530000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.292592400000000, 0.742406485000000, 0.411566530000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.792592400000000, 0.742406485000000, 0.411566530000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.122209905000000, 0.235849430000000, 0.081913430000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.622209905000000, 0.235849430000000, 0.081913430000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.122209905000000, 0.735849430000000, 0.081913430000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.622209905000000, 0.735849430000000, 0.081913430000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.377790095000000, 0.485849430000000, 0.418086570000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.877790095000000, 0.485849430000000, 0.418086570000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.377790095000000, 0.985849430000000, 0.418086570000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.877790095000000, 0.985849430000000, 0.418086570000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.377790095000000, 0.264150570000000, 0.918086570000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.877790095000000, 0.264150570000000, 0.918086570000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.377790095000000, 0.764150570000000, 0.918086570000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.877790095000000, 0.764150570000000, 0.918086570000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.122209905000000, 0.014150570000000, 0.581913430000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.622209905000000, 0.014150570000000, 0.581913430000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.122209905000000, 0.514150570000000, 0.581913430000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.622209905000000, 0.514150570000000, 0.581913430000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.331789305000000, 0.422315960000000, 0.741250120000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.831789305000000, 0.422315960000000, 0.741250120000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.331789305000000, 0.922315960000000, 0.741250120000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.831789305000000, 0.922315960000000, 0.741250120000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.168210695000000, 0.172315960000000, 0.758749880000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.668210695000000, 0.172315960000000, 0.758749880000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.168210695000000, 0.672315960000000, 0.758749880000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.668210695000000, 0.672315960000000, 0.758749880000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.168210695000000, 0.077684040000000, 0.258749880000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.668210695000000, 0.077684040000000, 0.258749880000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.168210695000000, 0.577684040000000, 0.258749880000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.668210695000000, 0.577684040000000, 0.258749880000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.331789305000000, 0.327684040000000, 0.241250120000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.831789305000000, 0.327684040000000, 0.241250120000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.331789305000000, 0.827684040000000, 0.241250120000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.831789305000000, 0.827684040000000, 0.241250120000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.170773425000000, 0.331651210000000, 0.919042170000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.670773425000000, 0.331651210000000, 0.919042170000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.170773425000000, 0.831651210000000, 0.919042170000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.670773425000000, 0.831651210000000, 0.919042170000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.329226575000000, 0.081651210000000, 0.580957830000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.829226575000000, 0.081651210000000, 0.580957830000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.329226575000000, 0.581651210000000, 0.580957830000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.829226575000000, 0.581651210000000, 0.580957830000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.329226575000000, 0.168348790000000, 0.080957830000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.829226575000000, 0.168348790000000, 0.080957830000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.329226575000000, 0.668348790000000, 0.080957830000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.829226575000000, 0.668348790000000, 0.080957830000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.170773425000000, 0.418348790000000, 0.419042170000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.670773425000000, 0.418348790000000, 0.419042170000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.170773425000000, 0.918348790000000, 0.419042170000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.670773425000000, 0.918348790000000, 0.419042170000000 ] mass: 22.989769 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.493951300000000, 0.180814095000000, 0.416608930000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.993951300000000, 0.180814095000000, 0.416608930000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.493951300000000, 0.680814095000000, 0.416608930000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.993951300000000, 0.680814095000000, 0.416608930000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.006048700000000, 0.430814095000000, 0.083391070000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.506048700000000, 0.430814095000000, 0.083391070000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.006048700000000, 0.930814095000000, 0.083391070000000 ] mass: 28.085500 reduced_to: 85 - 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