# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/800ee298-7ba4-4084-b201-f5ba8e6f1d39/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 La3MnGaS7 / P6_3 (173) / materials id 504891](https://mdr.nims.go.jp/datasets/b98a7baf-68b5-45c4-9c95-01498c057af2) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.943877110000001, -0.000000160000000, 0.000000000000000 ] # a - [ -4.971938410000000, 8.611650279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.963624450000000 ] # c points: - symbol: La # 1 coordinates: [ 0.781416320000000, 0.153650780000000, 0.017818310000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.627765530000000, 0.781416320000000, 0.517818310000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.153650780000000, 0.372234470000000, 0.517818310000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.846349220000000, 0.627765530000000, 0.017818310000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.372234470000000, 0.218583680000000, 0.017818310000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.218583680000000, 0.846349220000000, 0.517818310000000 ] mass: 138.905470 - symbol: Ga # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.097702980000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.597702980000000 ] mass: 69.723000 - symbol: Mn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.193145390000000 ] mass: 54.938045 - symbol: Mn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.693145390000000 ] mass: 54.938045 - symbol: S # 11 coordinates: [ 0.088638120000000, 0.212748420000000, 0.943786580000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.875889700000000, 0.088638120000000, 0.443786580000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.212748420000000, 0.124110300000000, 0.443786580000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.787251580000000, 0.875889700000000, 0.943786580000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.124110300000000, 0.911361880000000, 0.943786580000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.911361880000000, 0.787251580000000, 0.443786580000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.431468100000000, 0.520994340000000, 0.236646130000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.910473760000000, 0.431468100000000, 0.736646130000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.520994340000000, 0.089526240000000, 0.736646130000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.479005660000000, 0.910473760000000, 0.236646130000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.089526240000000, 0.568531900000000, 0.236646130000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.568531900000000, 0.479005660000000, 0.736646130000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.225098640000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.725098640000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.100564397390239, 0.058060879599843, 0.000000000000000 ] # a* - [ 0.000000001868434, 0.116121762586223, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167683261812370 ] # c*unit_cell: lattice: - [ 9.943877110000001, -0.000000160000000, 0.000000000000000 ] # a - [ -4.971938410000000, 8.611650279999999, -0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 5.963624450000000 ] # c points: - symbol: La # 1 coordinates: [ 0.781416320000000, 0.153650780000000, 0.017818310000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.627765530000000, 0.781416320000000, 0.517818310000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.153650780000000, 0.372234470000000, 0.517818310000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.846349220000000, 0.627765530000000, 0.017818310000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.372234470000000, 0.218583680000000, 0.017818310000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.218583680000000, 0.846349220000000, 0.517818310000000 ] mass: 138.905470 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.097702980000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.597702980000000 ] mass: 69.723000 reduced_to: 8 - symbol: Mn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.193145390000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.693145390000000 ] mass: 54.938045 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.088638120000000, 0.212748420000000, 0.943786580000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.875889700000000, 0.088638120000000, 0.443786580000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.212748420000000, 0.124110300000000, 0.443786580000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.787251580000000, 0.875889700000000, 0.943786580000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.124110300000000, 0.911361880000000, 0.943786580000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.911361880000000, 0.787251580000000, 0.443786580000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.431468100000000, 0.520994340000000, 0.236646130000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.910473760000000, 0.431468100000000, 0.736646130000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.520994340000000, 0.089526240000000, 0.736646130000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.479005660000000, 0.910473760000000, 0.236646130000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.089526240000000, 0.568531900000000, 0.236646130000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.568531900000000, 0.479005660000000, 0.736646130000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.225098640000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.725098640000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.943877110000001, -0.000000160000000, 0.000000000000000 ] # a - [ -4.971938410000000, 8.611650279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.927248900000000 ] # c points: - symbol: La # 1 coordinates: [ 0.781416320000000, 0.153650780000000, 0.008909155000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.781416320000000, 0.153650780000000, 0.508909155000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.627765530000000, 0.781416320000000, 0.258909155000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.627765530000000, 0.781416320000000, 0.758909155000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.153650780000000, 0.372234470000000, 0.258909155000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.153650780000000, 0.372234470000000, 0.758909155000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.846349220000000, 0.627765530000000, 0.008909155000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.846349220000000, 0.627765530000000, 0.508909155000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.372234470000000, 0.218583680000000, 0.008909155000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.372234470000000, 0.218583680000000, 0.508909155000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.218583680000000, 0.846349220000000, 0.258909155000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.218583680000000, 0.846349220000000, 0.758909155000000 ] mass: 138.905470 reduced_to: 11 - symbol: Ga # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.048851490000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.548851490000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.298851490000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.798851490000000 ] mass: 69.723000 reduced_to: 15 - symbol: Mn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.096572695000000 ] mass: 54.938045 reduced_to: 17 - symbol: Mn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.596572695000000 ] mass: 54.938045 reduced_to: 17 - symbol: Mn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.346572695000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846572695000000 ] mass: 54.938045 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.088638120000000, 0.212748420000000, 0.471893290000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.088638120000000, 0.212748420000000, 0.971893290000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.875889700000000, 0.088638120000000, 0.221893290000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.875889700000000, 0.088638120000000, 0.721893290000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.212748420000000, 0.124110300000000, 0.221893290000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.212748420000000, 0.124110300000000, 0.721893290000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.787251580000000, 0.875889700000000, 0.471893290000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.787251580000000, 0.875889700000000, 0.971893290000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.124110300000000, 0.911361880000000, 0.471893290000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.124110300000000, 0.911361880000000, 0.971893290000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.911361880000000, 0.787251580000000, 0.221893290000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.911361880000000, 0.787251580000000, 0.721893290000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.431468100000000, 0.520994340000000, 0.118323065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.431468100000000, 0.520994340000000, 0.618323065000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.910473760000000, 0.431468100000000, 0.368323065000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.910473760000000, 0.431468100000000, 0.868323065000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.520994340000000, 0.089526240000000, 0.368323065000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.520994340000000, 0.089526240000000, 0.868323065000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.479005660000000, 0.910473760000000, 0.118323065000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.479005660000000, 0.910473760000000, 0.618323065000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.089526240000000, 0.568531900000000, 0.118323065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.089526240000000, 0.568531900000000, 0.618323065000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.568531900000000, 0.479005660000000, 0.368323065000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.568531900000000, 0.479005660000000, 0.868323065000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.112549320000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.612549320000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.362549320000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.862549320000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (La) - [ 5.605267680000000, -1.123840310000000, 0.505898180000000 ] - [ -0.955398870000000, 3.813922480000000, -0.591166430000000 ] - [ -0.043172280000000, 0.016037460000000, 3.482296380000000 ]- # 2 (La) - [ 5.162095755027522, 1.211264302523265, 0.764914236549046 ] - [ 1.379705737421208, 4.257094404972478, 0.142537459684919 ] - [ -0.035474987782976, -0.029369561275823, 3.482296380000000 ]- # 3 (La) - [ 3.361421804783650, -0.340086150993650, -0.259016056549046 ] - [ -0.171644709574548, 6.057768355216350, -0.733703889684919 ] - [ -0.007697292217024, 0.045407021275823, 3.482296380000000 ]- # 4 (La) - [ 3.361421804783650, -0.340086150993650, 0.259016056549046 ] - [ -0.171644709574548, 6.057768355216350, 0.733703889684919 ] - [ 0.007697292217024, -0.045407021275823, 3.482296380000000 ]- # 5 (La) - [ 5.162095755027522, 1.211264302523265, -0.764914236549046 ] - [ 1.379705737421208, 4.257094404972478, -0.142537459684919 ] - [ 0.035474987782976, 0.029369561275823, 3.482296380000000 ]- # 6 (La) - [ 5.605267680000000, -1.123840310000000, -0.505898180000000 ] - [ -0.955398870000000, 3.813922480000000, 0.591166430000000 ] - [ 0.043172280000000, -0.016037460000000, 3.482296380000000 ]- # 7 (Ga) - [ 2.409556710000000, 0.071471220000000, 0.000000000000000 ] - [ -0.071471220000000, 2.409556710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.909279120000000 ]- # 8 (Ga) - [ 2.409556710003722, 0.071471220178584, 0.000000000000000 ] - [ -0.071471219821416, 2.409556709996277, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.909279120000000 ]- # 9 (Mn) - [ -0.521768200000000, -0.033512580000000, 0.000000000000000 ] - [ 0.033512580000000, -0.521768200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.194258410000000 ]- # 10 (Mn) - [ -0.521768200001746, -0.033512580083737, 0.000000000000000 ] - [ 0.033512579916263, -0.521768199998254, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.194258410000000 ]- # 11 (S) - [ -1.696967940000000, 0.078348200000000, 0.011410830000000 ] - [ -0.063396430000000, -1.737005860000000, 0.298808520000000 ] - [ -0.158209980000000, 0.181934950000000, -1.267464570000000 ]- # 12 (S) - [ -1.733470686170563, 0.084471300482969, -0.253070354514024 ] - [ -0.057273329477586, -1.700503113829437, 0.159286328839465 ] - [ -0.236665278444172, -0.046046387099098, -1.267464570000000 ]- # 13 (S) - [ -1.720522073670537, 0.049797444706899, 0.264481184514024 ] - [ -0.091947185187413, -1.713451726329463, 0.139522191160535 ] - [ 0.078455298444172, 0.227981337099098, -1.267464570000000 ]- # 14 (S) - [ -1.720522073670537, 0.049797444706899, -0.264481184514024 ] - [ -0.091947185187413, -1.713451726329463, -0.139522191160535 ] - [ -0.078455298444172, -0.227981337099098, -1.267464570000000 ]- # 15 (S) - [ -1.733470686170563, 0.084471300482969, 0.253070354514024 ] - [ -0.057273329477586, -1.700503113829437, -0.159286328839465 ] - [ 0.236665278444172, 0.046046387099098, -1.267464570000000 ]- # 16 (S) - [ -1.696967940000000, 0.078348200000000, -0.011410830000000 ] - [ -0.063396430000000, -1.737005860000000, -0.298808520000000 ] - [ 0.158209980000000, -0.181934950000000, -1.267464570000000 ]- # 17 (S) - [ -2.379800180000000, -0.236391600000000, -0.014378880000000 ] - [ -0.210101300000000, -3.205920060000000, -0.302078480000000 ] - [ 0.010137310000000, -0.231808290000000, -1.860705100000000 ]- # 18 (S) - [ -2.806052993024095, 0.456198476846153, 0.254418197948800 ] - [ 0.482488775773539, -2.779667246975905, -0.163491715538111 ] - [ 0.205820522706602, -0.107124976853093, -1.860705100000000 ]- # 19 (S) - [ -3.192727187005377, -0.259242326994269, -0.268797077948800 ] - [ -0.232952025722774, -2.392993052994623, -0.138586764461889 ] - [ -0.195683212706602, -0.124683313146907, -1.860705100000000 ]- # 20 (S) - [ -3.192727187005377, -0.259242326994269, 0.268797077948800 ] - [ -0.232952025722774, -2.392993052994623, 0.138586764461889 ] - [ 0.195683212706602, 0.124683313146907, -1.860705100000000 ]- # 21 (S) - [ -2.806052993024095, 0.456198476846153, -0.254418197948800 ] - [ 0.482488775773539, -2.779667246975905, 0.163491715538111 ] - [ -0.205820522706602, 0.107124976853093, -1.860705100000000 ]- # 22 (S) - [ -2.379800180000000, -0.236391600000000, 0.014378880000000 ] - [ -0.210101300000000, -3.205920060000000, 0.302078480000000 ] - [ -0.010137310000000, 0.231808290000000, -1.860705100000000 ]- # 23 (S) - [ -2.487032680000000, 0.041522020000000, 0.000000000000000 ] - [ -0.041522020000000, -2.487032680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.777400860000000 ]- # 24 (S) - [ -2.487032679997837, 0.041522020103750, 0.000000000000000 ] - [ -0.041522019896249, -2.487032680002163, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.777400860000000 ]dielectric_constant: - [ 9.633617160000000, -0.000810370000000, 0.000000000000000 ] - [ 0.000810380000000, 9.633617149999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 16.979973120000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000001609030, 0.0000000000000000 ] forces: - [ -0.0970960600000000, 0.0161119300000000, -0.0035561900000000 ] - [ -0.0042618200000000, 0.0009184700000000, -0.0037339000000000 ] - [ -0.0050968200000000, -0.0038802600000000, -0.0050401700000000 ] - [ -0.0040712400000000, -0.0029934500000000, -0.0038281100000000 ] - [ 0.0008710200000000, 0.0059121000000000, -0.0014084600000000 ] - [ -0.0009948400000000, 0.0062198100000000, -0.0065131200000000 ] - [ 0.0015120400000000, -0.0103727800000000, -0.0019485800000000 ] - [ 0.0007367300000000, -0.0048462900000000, -0.0040046300000000 ] - [ 0.0157413500000000, 0.0021319600000000, -0.0039452500000000 ] - [ 0.0029404700000000, 0.0035743900000000, -0.0037702300000000 ] - [ 0.0064302100000000, 0.0001731500000000, -0.0058367600000000 ] - [ 0.0063623400000000, 0.0023339400000000, -0.0014724000000000 ] - [ 0.0011799300000000, 0.0049400000000000, 0.0022434400000000 ] - 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