# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e6a9ec4-2f9e-495f-b608-383e13dc1288/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 SrLiGaN2 / C2/m (12) / materials id 568385](https://mdr.nims.go.jp/datasets/5ad8c4a3-6162-4d94-901a-0f89a2597580) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.023513125000000, -5.051345770000000, 0.002605080000000 ] # a - [ 3.023513125000000, 5.051345770000000, 0.002605080000000 ] # b - [ -0.290377440000000, 0.000000000000000, 12.572489210000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.949278550000000, 0.949278550000000, 0.243871770000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.819917510000000, 0.180082490000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.180082490000000, 0.819917510000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.166498270000000, 0.833501730000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.833501730000000, 0.166498270000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.050721450000000, 0.050721450000000, 0.756128230000000 ] mass: 87.620000 - symbol: Li # 7 coordinates: [ 0.812331830000000, 0.450761450000000, 0.181022770000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.187668170000000, 0.549238550000000, 0.818977230000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.450761450000000, 0.812331830000000, 0.181022770000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.597986100000000, 0.597986100000000, 0.420208080000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.549238550000000, 0.187668170000000, 0.818977230000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.402013900000000, 0.402013900000000, 0.579791920000000 ] mass: 6.941000 - symbol: Ga # 13 coordinates: [ 0.487483500000000, 0.812648000000000, 0.687300240000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.812648000000000, 0.487483500000000, 0.687300240000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.512516500000000, 0.187352000000000, 0.312699760000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.390177760000000, 0.390177760000000, 0.088303750000000 ] mass: 69.723000 - symbol: Ga # 17 coordinates: [ 0.609822240000000, 0.609822240000000, 0.911696250000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.187352000000000, 0.512516500000000, 0.312699760000000 ] mass: 69.723000 - symbol: N # 19 coordinates: [ 0.455437250000000, 0.136440750000000, 0.156957360000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.747986840000000, 0.747986840000000, 0.607703880000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.501450750000000, 0.147041570000000, 0.649189130000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.252013160000000, 0.252013160000000, 0.392296120000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.136440750000000, 0.455437250000000, 0.156957360000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.544562750000000, 0.863559250000000, 0.843042640000000 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.852958430000000, 0.498549250000000, 0.350810870000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.147041570000000, 0.501450750000000, 0.649189130000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.719603750000000, 0.719603750000000, 0.067245370000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.280396250000000, 0.280396250000000, 0.932754630000000 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.498549250000000, 0.852958430000000, 0.350810870000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.863559250000000, 0.544562750000000, 0.843042640000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.165367249811423, -0.098983522959269, 0.003819364475723 ] # a* - [ 0.165367249811423, 0.098983522959269, 0.003819364475723 ] # b* - [ -0.000068529772894, 0.000000000000000, 0.079537161161738 ] # c*unit_cell: lattice: - [ 6.047026250000000, 0.000000000000000, 0.005210160000000 ] # a - [ 0.000000000000000, 10.102691540000000, 0.000000000000000 ] # b - [ -0.290377440000000, 0.000000000000000, 12.572489210000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.949278550000000, 0.000000000000000, 0.243871770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.680082490000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.319917510000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.333501730000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.666498270000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.050721450000000, 0.000000000000000, 0.756128230000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.449278550000000, 0.500000000000000, 0.243871770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.000000000000000, 0.180082490000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.819917510000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.833501730000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.166498270000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 12 coordinates: [ 0.550721450000000, 0.500000000000000, 0.756128230000000 ] mass: 87.620000 reduced_to: 6 - symbol: Li # 13 coordinates: [ 0.631546640000000, 0.819214810000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.368453360000000, 0.180785190000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.631546640000000, 0.180785190000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.597986100000000, 0.000000000000000, 0.420208080000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.368453360000000, 0.819214810000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.402013900000000, 0.000000000000000, 0.579791920000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.131546640000000, 0.319214810000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.868453360000000, 0.680785190000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 21 coordinates: [ 0.131546640000000, 0.680785190000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 22 coordinates: [ 0.097986100000000, 0.500000000000000, 0.420208080000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 23 coordinates: [ 0.868453360000000, 0.319214810000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.902013900000000, 0.500000000000000, 0.579791920000000 ] mass: 6.941000 reduced_to: 18 - symbol: Ga # 25 coordinates: [ 0.650065750000000, 0.162582250000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.650065750000000, 0.837417750000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 27 coordinates: [ 0.349934250000000, 0.837417750000000, 0.312699760000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.390177760000000, 0.000000000000000, 0.088303750000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.609822240000000, 0.000000000000000, 0.911696250000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.349934250000000, 0.162582250000000, 0.312699760000000 ] mass: 69.723000 reduced_to: 30 - symbol: Ga # 31 coordinates: [ 0.150065750000000, 0.662582250000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 32 coordinates: [ 0.150065750000000, 0.337417750000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 33 coordinates: [ 0.849934250000000, 0.337417750000000, 0.312699760000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 34 coordinates: [ 0.890177760000000, 0.500000000000000, 0.088303750000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 35 coordinates: [ 0.109822240000000, 0.500000000000000, 0.911696250000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 36 coordinates: [ 0.849934250000000, 0.662582250000000, 0.312699760000000 ] mass: 69.723000 reduced_to: 30 - symbol: N # 37 coordinates: [ 0.295939000000000, 0.840501750000000, 0.156957360000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.747986840000000, 0.000000000000000, 0.607703880000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.324246160000000, 0.822795410000000, 0.649189130000000 ] mass: 14.006700 reduced_to: 39 - 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symbol: N # 58 coordinates: [ 0.780396250000000, 0.500000000000000, 0.932754630000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 59 coordinates: [ 0.175753840000000, 0.677204590000000, 0.350810870000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 60 coordinates: [ 0.204061000000000, 0.340501750000000, 0.843042640000000 ] mass: 14.006700 reduced_to: 48supercell: lattice: - [ 12.094052500000000, 0.000000000000000, 0.010420320000000 ] # a - [ 0.000000000000000, 10.102691540000000, 0.000000000000000 ] # b - [ -0.290377440000000, 0.000000000000000, 12.572489210000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.474639275000000, 0.000000000000000, 0.243871770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.974639275000000, 0.000000000000000, 0.243871770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.250000000000000, 0.680082490000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.750000000000000, 0.680082490000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.250000000000000, 0.319917510000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.319917510000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.250000000000000, 0.333501730000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.333501730000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.666498270000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.750000000000000, 0.666498270000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.025360725000000, 0.000000000000000, 0.756128230000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.525360725000000, 0.000000000000000, 0.756128230000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.224639275000000, 0.500000000000000, 0.243871770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.724639275000000, 0.500000000000000, 0.243871770000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.000000000000000, 0.180082490000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 16 coordinates: [ 0.500000000000000, 0.180082490000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.819917510000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 18 coordinates: [ 0.500000000000000, 0.819917510000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.833501730000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.833501730000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.166498270000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.166498270000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 23 coordinates: [ 0.275360725000000, 0.500000000000000, 0.756128230000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 24 coordinates: [ 0.775360725000000, 0.500000000000000, 0.756128230000000 ] mass: 87.620000 reduced_to: 11 - symbol: Li # 25 coordinates: [ 0.315773320000000, 0.819214810000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.815773320000000, 0.819214810000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.184226680000000, 0.180785190000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.684226680000000, 0.180785190000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.315773320000000, 0.180785190000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.815773320000000, 0.180785190000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.298993050000000, 0.000000000000000, 0.420208080000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.798993050000000, 0.000000000000000, 0.420208080000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.184226680000000, 0.819214810000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.684226680000000, 0.819214810000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.201006950000000, 0.000000000000000, 0.579791920000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.701006950000000, 0.000000000000000, 0.579791920000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 37 coordinates: [ 0.065773320000000, 0.319214810000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 38 coordinates: [ 0.565773320000000, 0.319214810000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 39 coordinates: [ 0.434226680000000, 0.680785190000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 40 coordinates: [ 0.934226680000000, 0.680785190000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 41 coordinates: [ 0.065773320000000, 0.680785190000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 42 coordinates: [ 0.565773320000000, 0.680785190000000, 0.181022770000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 43 coordinates: [ 0.048993050000000, 0.500000000000000, 0.420208080000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 44 coordinates: [ 0.548993050000000, 0.500000000000000, 0.420208080000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 45 coordinates: [ 0.434226680000000, 0.319214810000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 46 coordinates: [ 0.934226680000000, 0.319214810000000, 0.818977230000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 47 coordinates: [ 0.451006950000000, 0.500000000000000, 0.579791920000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 48 coordinates: [ 0.951006950000000, 0.500000000000000, 0.579791920000000 ] mass: 6.941000 reduced_to: 35 - symbol: Ga # 49 coordinates: [ 0.325032875000000, 0.162582250000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.825032875000000, 0.162582250000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.325032875000000, 0.837417750000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 51 - symbol: Ga # 52 coordinates: [ 0.825032875000000, 0.837417750000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 51 - symbol: Ga # 53 coordinates: [ 0.174967125000000, 0.837417750000000, 0.312699760000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 54 coordinates: [ 0.674967125000000, 0.837417750000000, 0.312699760000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 55 coordinates: [ 0.195088880000000, 0.000000000000000, 0.088303750000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 56 coordinates: [ 0.695088880000000, 0.000000000000000, 0.088303750000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 57 coordinates: [ 0.304911120000000, 0.000000000000000, 0.911696250000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.804911120000000, 0.000000000000000, 0.911696250000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.174967125000000, 0.162582250000000, 0.312699760000000 ] mass: 69.723000 reduced_to: 59 - symbol: Ga # 60 coordinates: [ 0.674967125000000, 0.162582250000000, 0.312699760000000 ] mass: 69.723000 reduced_to: 59 - symbol: Ga # 61 coordinates: [ 0.075032875000000, 0.662582250000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 62 coordinates: [ 0.575032875000000, 0.662582250000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 63 coordinates: [ 0.075032875000000, 0.337417750000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 51 - symbol: Ga # 64 coordinates: [ 0.575032875000000, 0.337417750000000, 0.687300240000000 ] mass: 69.723000 reduced_to: 51 - symbol: Ga # 65 coordinates: [ 0.424967125000000, 0.337417750000000, 0.312699760000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 66 coordinates: [ 0.924967125000000, 0.337417750000000, 0.312699760000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 67 coordinates: [ 0.445088880000000, 0.500000000000000, 0.088303750000000 ] mass: 69.723000 reduced_to: 55 - 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