# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1198392f-4daa-4037-9033-dbd8c267be95/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 Ca7NbSi2N9 / P2_1/m (11) / materials id 567722](https://mdr.nims.go.jp/datasets/79836182-ae37-4146-b17f-93fc466bfaa3) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.989109200000000, 0.000000000000000, -0.007565840000000 ] # a - [ 0.000000000000000, 9.835668710000000, 0.000000000000000 ] # b - [ -0.317606180000000, 0.000000000000000, 8.914898380000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.567427770000000, 0.055547060000000, 0.166961390000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.751954030000000, 0.921691420000000, 0.495528790000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.912712760000000, 0.750000000000000, 0.802163530000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.432572230000000, 0.555547060000000, 0.833038610000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.248045970000000, 0.421691420000000, 0.504471210000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.931267310000000, 0.421703960000000, 0.830964950000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.931267310000000, 0.078296040000000, 0.830964950000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.068732690000000, 0.578296040000000, 0.169035050000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.751954030000000, 0.578308580000000, 0.495528790000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.068732690000000, 0.921703960000000, 0.169035050000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.248045970000000, 0.078308580000000, 0.504471210000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.432572230000000, 0.944452940000000, 0.833038610000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.087287240000000, 0.250000000000000, 0.197836470000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.567427770000000, 0.444452940000000, 0.166961390000000 ] mass: 40.078000 - symbol: Nb # 15 coordinates: [ 0.720403420000000, 0.250000000000000, 0.438936020000000 ] mass: 92.906380 - symbol: Nb # 16 coordinates: [ 0.279596580000000, 0.750000000000000, 0.561063980000000 ] mass: 92.906380 - symbol: Si # 17 coordinates: [ 0.676244400000000, 0.750000000000000, 0.060320800000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.540456670000000, 0.250000000000000, 0.722489230000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.323755600000000, 0.250000000000000, 0.939679200000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.459543330000000, 0.750000000000000, 0.277510770000000 ] mass: 28.085500 - symbol: N # 21 coordinates: [ 0.768425000000000, 0.599250860000000, 0.980378750000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.756036960000000, 0.750000000000000, 0.258768420000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.885401710000000, 0.097024520000000, 0.341612890000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.633236790000000, 0.391880280000000, 0.630388470000000 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.439621320000000, 0.250000000000000, 0.331566530000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.377703080000000, 0.750000000000000, 0.082532530000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.633236790000000, 0.108119720000000, 0.630388470000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.366763210000000, 0.608119720000000, 0.369611530000000 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.622296920000000, 0.250000000000000, 0.917467470000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.114598290000000, 0.902975480000000, 0.658387110000000 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.243963040000000, 0.250000000000000, 0.741231580000000 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.366763210000000, 0.891880280000000, 0.369611530000000 ] mass: 14.006700 - symbol: N # 33 coordinates: [ 0.231575000000000, 0.400749140000000, 0.019621250000000 ] mass: 14.006700 - symbol: N # 34 coordinates: [ 0.560378680000000, 0.750000000000000, 0.668433470000000 ] mass: 14.006700 - symbol: N # 35 coordinates: [ 0.114598290000000, 0.597024520000000, 0.658387110000000 ] mass: 14.006700 - symbol: N # 36 coordinates: [ 0.885401710000000, 0.402975480000000, 0.341612890000000 ] mass: 14.006700 - symbol: N # 37 coordinates: [ 0.768425000000000, 0.900749140000000, 0.980378750000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.231575000000000, 0.099250860000000, 0.019621250000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.166977253932881, 0.000000000000000, 0.005948806762339 ] # a* - [ 0.000000000000000, 0.101670768860209, 0.000000000000000 ] # b* - [ 0.000141709207783, 0.000000000000000, 0.112176826374565 ] # c*unit_cell: lattice: - [ 5.989109200000000, 0.000000000000000, -0.007565840000000 ] # a - [ 0.000000000000000, 9.835668710000000, 0.000000000000000 ] # b - [ -0.317606180000000, 0.000000000000000, 8.914898380000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.567427770000000, 0.055547060000000, 0.166961390000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.751954030000000, 0.921691420000000, 0.495528790000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.912712760000000, 0.750000000000000, 0.802163530000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.432572230000000, 0.555547060000000, 0.833038610000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.248045970000000, 0.421691420000000, 0.504471210000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.931267310000000, 0.421703960000000, 0.830964950000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.931267310000000, 0.078296040000000, 0.830964950000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.068732690000000, 0.578296040000000, 0.169035050000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.751954030000000, 0.578308580000000, 0.495528790000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.068732690000000, 0.921703960000000, 0.169035050000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.248045970000000, 0.078308580000000, 0.504471210000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.432572230000000, 0.944452940000000, 0.833038610000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.087287240000000, 0.250000000000000, 0.197836470000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.567427770000000, 0.444452940000000, 0.166961390000000 ] mass: 40.078000 reduced_to: 14 - symbol: Nb # 15 coordinates: [ 0.720403420000000, 0.250000000000000, 0.438936020000000 ] mass: 92.906380 reduced_to: 15 - symbol: Nb # 16 coordinates: [ 0.279596580000000, 0.750000000000000, 0.561063980000000 ] mass: 92.906380 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.676244400000000, 0.750000000000000, 0.060320800000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.540456670000000, 0.250000000000000, 0.722489230000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.323755600000000, 0.250000000000000, 0.939679200000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.459543330000000, 0.750000000000000, 0.277510770000000 ] mass: 28.085500 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.768425000000000, 0.599250860000000, 0.980378750000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.756036960000000, 0.750000000000000, 0.258768420000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.885401710000000, 0.097024520000000, 0.341612890000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.633236790000000, 0.391880280000000, 0.630388470000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.439621320000000, 0.250000000000000, 0.331566530000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.377703080000000, 0.750000000000000, 0.082532530000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.633236790000000, 0.108119720000000, 0.630388470000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.366763210000000, 0.608119720000000, 0.369611530000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.622296920000000, 0.250000000000000, 0.917467470000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.114598290000000, 0.902975480000000, 0.658387110000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.243963040000000, 0.250000000000000, 0.741231580000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.366763210000000, 0.891880280000000, 0.369611530000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.231575000000000, 0.400749140000000, 0.019621250000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.560378680000000, 0.750000000000000, 0.668433470000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.114598290000000, 0.597024520000000, 0.658387110000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.885401710000000, 0.402975480000000, 0.341612890000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.768425000000000, 0.900749140000000, 0.980378750000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.231575000000000, 0.099250860000000, 0.019621250000000 ] mass: 14.006700 reduced_to: 38supercell: lattice: - [ 11.978218399999999, 0.000000000000000, -0.015131680000000 ] # a - [ 0.000000000000000, 9.835668710000000, 0.000000000000000 ] # b - [ -0.317606180000000, 0.000000000000000, 8.914898380000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.283713885000000, 0.055547060000000, 0.166961390000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.783713885000000, 0.055547060000000, 0.166961390000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.375977015000000, 0.921691420000000, 0.495528790000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.875977015000000, 0.921691420000000, 0.495528790000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 5 coordinates: [ 0.456356380000000, 0.750000000000000, 0.802163530000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.956356380000000, 0.750000000000000, 0.802163530000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.216286115000000, 0.555547060000000, 0.833038610000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.716286115000000, 0.555547060000000, 0.833038610000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.124022985000000, 0.421691420000000, 0.504471210000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.624022985000000, 0.421691420000000, 0.504471210000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.465633655000000, 0.421703960000000, 0.830964950000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.965633655000000, 0.421703960000000, 0.830964950000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 13 coordinates: [ 0.465633655000000, 0.078296040000000, 0.830964950000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.965633655000000, 0.078296040000000, 0.830964950000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.034366345000000, 0.578296040000000, 0.169035050000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.534366345000000, 0.578296040000000, 0.169035050000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.375977015000000, 0.578308580000000, 0.495528790000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.875977015000000, 0.578308580000000, 0.495528790000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.034366345000000, 0.921703960000000, 0.169035050000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.534366345000000, 0.921703960000000, 0.169035050000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.124022985000000, 0.078308580000000, 0.504471210000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.624022985000000, 0.078308580000000, 0.504471210000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.216286115000000, 0.944452940000000, 0.833038610000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.716286115000000, 0.944452940000000, 0.833038610000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 25 coordinates: [ 0.043643620000000, 0.250000000000000, 0.197836470000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.543643620000000, 0.250000000000000, 0.197836470000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.283713885000000, 0.444452940000000, 0.166961390000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 28 coordinates: [ 0.783713885000000, 0.444452940000000, 0.166961390000000 ] mass: 40.078000 reduced_to: 27 - symbol: Nb # 29 coordinates: [ 0.360201710000000, 0.250000000000000, 0.438936020000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 30 coordinates: [ 0.860201710000000, 0.250000000000000, 0.438936020000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 31 coordinates: [ 0.139798290000000, 0.750000000000000, 0.561063980000000 ] mass: 92.906380 reduced_to: 31 - symbol: Nb # 32 coordinates: [ 0.639798290000000, 0.750000000000000, 0.561063980000000 ] mass: 92.906380 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.338122200000000, 0.750000000000000, 0.060320800000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.838122200000000, 0.750000000000000, 0.060320800000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.270228335000000, 0.250000000000000, 0.722489230000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.770228335000000, 0.250000000000000, 0.722489230000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.161877800000000, 0.250000000000000, 0.939679200000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.661877800000000, 0.250000000000000, 0.939679200000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.229771665000000, 0.750000000000000, 0.277510770000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.729771665000000, 0.750000000000000, 0.277510770000000 ] mass: 28.085500 reduced_to: 39 - symbol: N # 41 coordinates: [ 0.384212500000000, 0.599250860000000, 0.980378750000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.884212500000000, 0.599250860000000, 0.980378750000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.378018480000000, 0.750000000000000, 0.258768420000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.878018480000000, 0.750000000000000, 0.258768420000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.442700855000000, 0.097024520000000, 0.341612890000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.942700855000000, 0.097024520000000, 0.341612890000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.316618395000000, 0.391880280000000, 0.630388470000000 ] mass: 14.006700 reduced_to: 47 - 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