# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a354a11-c049-4d09-b76b-78bca683b3b9/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 HgSeO3 / P2_1/c (14) / materials id 10798](https://mdr.nims.go.jp/datasets/493a97e8-c9bf-4da2-9c13-d949c13da30f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.810117030000000, 0.000000000000000, -0.023906900000000 ] # a - [ 0.000000000000000, 9.173074090000000, 0.000000000000000 ] # b - [ -0.078122530000000, 0.000000000000000, 7.110598500000000 ] # c points: - symbol: O # 1 coordinates: [ 0.206793000000000, 0.869719930000000, 0.899699870000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.793207000000000, 0.369719930000000, 0.600300130000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.793207000000000, 0.130280070000000, 0.100300130000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.206793000000000, 0.630280070000000, 0.399699870000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.227827810000000, 0.124487980000000, 0.733582870000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.772172190000000, 0.624487980000000, 0.766417130000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.772172190000000, 0.875512020000000, 0.266417130000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.227827810000000, 0.375512020000000, 0.233582870000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.392566240000000, 0.090381870000000, 0.332515330000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.607433760000000, 0.590381870000000, 0.167484670000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.607433760000000, 0.909618130000000, 0.667484670000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.392566240000000, 0.409618130000000, 0.832515330000000 ] mass: 15.999400 - symbol: Se # 13 coordinates: [ 0.252882020000000, 0.938999830000000, 0.677987190000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.747117980000000, 0.438999830000000, 0.822012810000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.747117980000000, 0.061000170000000, 0.322012810000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.252882020000000, 0.561000170000000, 0.177987190000000 ] mass: 78.960000 - symbol: Hg # 17 coordinates: [ 0.279546700000000, 0.325848330000000, 0.532562810000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.720453300000000, 0.825848330000000, 0.967437190000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.720453300000000, 0.674151670000000, 0.467437190000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.279546700000000, 0.174151670000000, 0.032562810000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.207906502569028, 0.000000000000000, 0.002284221501769 ] # a* - [ 0.000000000000000, 0.109014708721272, 0.000000000000000 ] # b* - [ 0.000699012884255, 0.000000000000000, 0.140642817711480 ] # c*unit_cell: lattice: - [ 4.810117030000000, 0.000000000000000, -0.023906900000000 ] # a - [ 0.000000000000000, 9.173074090000000, 0.000000000000000 ] # b - [ -0.078122530000000, 0.000000000000000, 7.110598500000000 ] # c points: - symbol: O # 1 coordinates: [ 0.206793000000000, 0.869719930000000, 0.899699870000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.793207000000000, 0.369719930000000, 0.600300130000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.793207000000000, 0.130280070000000, 0.100300130000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.206793000000000, 0.630280070000000, 0.399699870000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.227827810000000, 0.124487980000000, 0.733582870000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.772172190000000, 0.624487980000000, 0.766417130000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.772172190000000, 0.875512020000000, 0.266417130000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.227827810000000, 0.375512020000000, 0.233582870000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.392566240000000, 0.090381870000000, 0.332515330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.607433760000000, 0.590381870000000, 0.167484670000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.607433760000000, 0.909618130000000, 0.667484670000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.392566240000000, 0.409618130000000, 0.832515330000000 ] mass: 15.999400 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.252882020000000, 0.938999830000000, 0.677987190000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.747117980000000, 0.438999830000000, 0.822012810000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.747117980000000, 0.061000170000000, 0.322012810000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.252882020000000, 0.561000170000000, 0.177987190000000 ] mass: 78.960000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.279546700000000, 0.325848330000000, 0.532562810000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.720453300000000, 0.825848330000000, 0.967437190000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.720453300000000, 0.674151670000000, 0.467437190000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.279546700000000, 0.174151670000000, 0.032562810000000 ] mass: 200.590000 reduced_to: 20supercell: lattice: - [ 9.620234060000000, 0.000000000000000, -0.047813800000000 ] # a - [ 0.000000000000000, 9.173074090000000, 0.000000000000000 ] # b - [ -0.156245060000000, 0.000000000000000, 14.221197000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.103396500000000, 0.869719930000000, 0.449849935000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.603396500000000, 0.869719930000000, 0.449849935000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.103396500000000, 0.869719930000000, 0.949849935000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.603396500000000, 0.869719930000000, 0.949849935000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.396603500000000, 0.369719930000000, 0.300150065000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.896603500000000, 0.369719930000000, 0.300150065000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.396603500000000, 0.369719930000000, 0.800150065000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.896603500000000, 0.369719930000000, 0.800150065000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.396603500000000, 0.130280070000000, 0.050150065000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.896603500000000, 0.130280070000000, 0.050150065000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.396603500000000, 0.130280070000000, 0.550150065000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.896603500000000, 0.130280070000000, 0.550150065000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.103396500000000, 0.630280070000000, 0.199849935000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.603396500000000, 0.630280070000000, 0.199849935000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.103396500000000, 0.630280070000000, 0.699849935000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.603396500000000, 0.630280070000000, 0.699849935000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.113913905000000, 0.124487980000000, 0.366791435000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.613913905000000, 0.124487980000000, 0.366791435000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.113913905000000, 0.124487980000000, 0.866791435000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.613913905000000, 0.124487980000000, 0.866791435000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.386086095000000, 0.624487980000000, 0.383208565000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.886086095000000, 0.624487980000000, 0.383208565000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.386086095000000, 0.624487980000000, 0.883208565000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.886086095000000, 0.624487980000000, 0.883208565000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.386086095000000, 0.875512020000000, 0.133208565000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.886086095000000, 0.875512020000000, 0.133208565000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.386086095000000, 0.875512020000000, 0.633208565000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.886086095000000, 0.875512020000000, 0.633208565000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.113913905000000, 0.375512020000000, 0.116791435000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.613913905000000, 0.375512020000000, 0.116791435000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.113913905000000, 0.375512020000000, 0.616791435000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.613913905000000, 0.375512020000000, 0.616791435000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.196283120000000, 0.090381870000000, 0.166257665000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.696283120000000, 0.090381870000000, 0.166257665000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.196283120000000, 0.090381870000000, 0.666257665000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.696283120000000, 0.090381870000000, 0.666257665000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.303716880000000, 0.590381870000000, 0.083742335000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.803716880000000, 0.590381870000000, 0.083742335000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.303716880000000, 0.590381870000000, 0.583742335000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.803716880000000, 0.590381870000000, 0.583742335000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.303716880000000, 0.909618130000000, 0.333742335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.803716880000000, 0.909618130000000, 0.333742335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.303716880000000, 0.909618130000000, 0.833742335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.803716880000000, 0.909618130000000, 0.833742335000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.196283120000000, 0.409618130000000, 0.416257665000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.696283120000000, 0.409618130000000, 0.416257665000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.196283120000000, 0.409618130000000, 0.916257665000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.696283120000000, 0.409618130000000, 0.916257665000000 ] mass: 15.999400 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.126441010000000, 0.938999830000000, 0.338993595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.626441010000000, 0.938999830000000, 0.338993595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.126441010000000, 0.938999830000000, 0.838993595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.626441010000000, 0.938999830000000, 0.838993595000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.373558990000000, 0.438999830000000, 0.411006405000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.873558990000000, 0.438999830000000, 0.411006405000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.373558990000000, 0.438999830000000, 0.911006405000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.873558990000000, 0.438999830000000, 0.911006405000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.373558990000000, 0.061000170000000, 0.161006405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.873558990000000, 0.061000170000000, 0.161006405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.373558990000000, 0.061000170000000, 0.661006405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.873558990000000, 0.061000170000000, 0.661006405000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.126441010000000, 0.561000170000000, 0.088993595000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.626441010000000, 0.561000170000000, 0.088993595000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.126441010000000, 0.561000170000000, 0.588993595000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.626441010000000, 0.561000170000000, 0.588993595000000 ] mass: 78.960000 reduced_to: 61 - symbol: Hg # 65 coordinates: [ 0.139773350000000, 0.325848330000000, 0.266281405000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.639773350000000, 0.325848330000000, 0.266281405000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.139773350000000, 0.325848330000000, 0.766281405000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.639773350000000, 0.325848330000000, 0.766281405000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.360226650000000, 0.825848330000000, 0.483718595000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.860226650000000, 0.825848330000000, 0.483718595000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 71 coordinates: [ 0.360226650000000, 0.825848330000000, 0.983718595000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 72 coordinates: [ 0.860226650000000, 0.825848330000000, 0.983718595000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 73 coordinates: [ 0.360226650000000, 0.674151670000000, 0.233718595000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.860226650000000, 0.674151670000000, 0.233718595000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.360226650000000, 0.674151670000000, 0.733718595000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.860226650000000, 0.674151670000000, 0.733718595000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.139773350000000, 0.174151670000000, 0.016281405000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 78 coordinates: [ 0.639773350000000, 0.174151670000000, 0.016281405000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 79 coordinates: [ 0.139773350000000, 0.174151670000000, 0.516281405000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 80 coordinates: [ 0.639773350000000, 0.174151670000000, 0.516281405000000 ] mass: 200.590000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.832497760000000, -0.386688620000000, 0.874068920000000 ] - [ -0.057788380000000, -1.354893480000000, 0.832173600000000 ] - [ 0.155976950000000, 0.364081680000000, -1.863301400000000 ]- # 2 (O) - [ -1.832497760000000, 0.386688620000000, 0.874068920000000 ] - [ 0.057788380000000, -1.354893480000000, -0.832173600000000 ] - [ 0.155976950000000, -0.364081680000000, -1.863301400000000 ]- # 3 (O) - [ -1.832497760000000, -0.386688620000000, 0.874068920000000 ] - [ -0.057788380000000, -1.354893480000000, 0.832173600000000 ] - [ 0.155976950000000, 0.364081680000000, -1.863301400000000 ]- # 4 (O) - [ -1.832497760000000, 0.386688620000000, 0.874068920000000 ] - [ 0.057788380000000, -1.354893480000000, -0.832173600000000 ] - [ 0.155976950000000, -0.364081680000000, -1.863301400000000 ]- # 5 (O) - [ -0.798498970000000, 0.264620290000000, 0.201712470000000 ] - [ 0.092941830000000, -3.015957220000000, -0.397477030000000 ] - [ 0.050779700000000, -0.046443040000000, -1.620902710000000 ]- # 6 (O) - [ -0.798498970000000, -0.264620290000000, 0.201712470000000 ] - [ -0.092941830000000, -3.015957220000000, 0.397477030000000 ] - [ 0.050779700000000, 0.046443040000000, -1.620902710000000 ]- # 7 (O) - [ -0.798498970000000, 0.264620290000000, 0.201712470000000 ] - [ 0.092941830000000, -3.015957220000000, -0.397477030000000 ] - [ 0.050779700000000, -0.046443040000000, -1.620902710000000 ]- # 8 (O) - [ -0.798498970000000, -0.264620290000000, 0.201712470000000 ] - [ -0.092941830000000, -3.015957220000000, 0.397477030000000 ] - [ 0.050779700000000, 0.046443040000000, -1.620902710000000 ]- # 9 (O) - [ -2.464754400000000, 0.351590740000000, -0.016083570000000 ] - [ 1.113359860000000, -1.354099760000000, 0.210794710000000 ] - [ 0.703554930000000, 0.008745680000000, -1.592453430000000 ]- # 10 (O) - [ -2.464754400000000, -0.351590740000000, -0.016083570000000 ] - [ -1.113359860000000, -1.354099760000000, -0.210794710000000 ] - [ 0.703554930000000, -0.008745680000000, -1.592453430000000 ]- # 11 (O) - [ -2.464754400000000, 0.351590740000000, -0.016083570000000 ] - [ 1.113359860000000, -1.354099760000000, 0.210794710000000 ] - [ 0.703554930000000, 0.008745680000000, -1.592453430000000 ]- # 12 (O) - [ -2.464754400000000, -0.351590740000000, -0.016083570000000 ] - [ -1.113359860000000, -1.354099760000000, -0.210794710000000 ] - [ 0.703554930000000, -0.008745680000000, -1.592453430000000 ]- # 13 (Se) - [ 2.530827300000000, -0.150370190000000, -1.062749970000000 ] - [ -1.106090400000000, 3.124095410000000, -0.292997230000000 ] - [ -0.862311680000000, -0.280582690000000, 2.323306550000000 ]- # 14 (Se) - [ 2.530827300000000, 0.150370190000000, -1.062749970000000 ] - [ 1.106090400000000, 3.124095410000000, 0.292997230000000 ] - [ -0.862311680000000, 0.280582690000000, 2.323306550000000 ]- # 15 (Se) - [ 2.530827300000000, -0.150370190000000, -1.062749970000000 ] - [ -1.106090400000000, 3.124095410000000, -0.292997230000000 ] - [ -0.862311680000000, -0.280582690000000, 2.323306550000000 ]- # 16 (Se) - 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