# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b4da3f8-1ac3-461a-a6bb-8dc7e53ad7d6/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 SrCO3 / Pnma (62) / materials id 3822](https://mdr.nims.go.jp/datasets/cda2d6ba-9693-40a3-9cd2-22909a07be1d) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.950834700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.102172690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.414970920000000 ] # c points: - symbol: C # 1 coordinates: [ 0.413233030000000, 0.250000000000000, 0.741697830000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.586766970000000, 0.750000000000000, 0.258302170000000 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.913233030000000, 0.250000000000000, 0.758302170000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.086766970000000, 0.750000000000000, 0.241697830000000 ] mass: 12.010700 - symbol: O # 5 coordinates: [ 0.912295120000000, 0.469791410000000, 0.680914010000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.087704880000000, 0.969791410000000, 0.319085990000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.412295120000000, 0.030208590000000, 0.819085990000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.587704880000000, 0.530208590000000, 0.180914010000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.096272680000000, 0.750000000000000, 0.088112060000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.903727320000000, 0.250000000000000, 0.911887940000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.596272680000000, 0.750000000000000, 0.411887940000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.403727320000000, 0.250000000000000, 0.588112060000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.087704880000000, 0.530208590000000, 0.319085990000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.912295120000000, 0.030208590000000, 0.680914010000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.587704880000000, 0.969791410000000, 0.180914010000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.412295120000000, 0.469791410000000, 0.819085990000000 ] mass: 15.999400 - symbol: Sr # 17 coordinates: [ 0.256391440000000, 0.250000000000000, 0.083751600000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.743608560000000, 0.750000000000000, 0.916248400000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.756391440000000, 0.250000000000000, 0.416248400000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.243608560000000, 0.750000000000000, 0.583751600000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.168043652766897, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.195994934071900, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.118835823618033 ] # c*unit_cell: lattice: - [ 5.950834700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.102172690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.414970920000000 ] # c points: - symbol: C # 1 coordinates: [ 0.413233030000000, 0.250000000000000, 0.741697830000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.586766970000000, 0.750000000000000, 0.258302170000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.913233030000000, 0.250000000000000, 0.758302170000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.086766970000000, 0.750000000000000, 0.241697830000000 ] mass: 12.010700 reduced_to: 4 - 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symbol: O # 14 coordinates: [ 0.912295120000000, 0.030208590000000, 0.680914010000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.587704880000000, 0.969791410000000, 0.180914010000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.412295120000000, 0.469791410000000, 0.819085990000000 ] mass: 15.999400 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.256391440000000, 0.250000000000000, 0.083751600000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.743608560000000, 0.750000000000000, 0.916248400000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.756391440000000, 0.250000000000000, 0.416248400000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.243608560000000, 0.750000000000000, 0.583751600000000 ] mass: 87.620000 reduced_to: 20supercell: lattice: - [ 11.901669399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.204345379999999, 0.000000000000000 ] # b - 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symbol: C # 9 coordinates: [ 0.456616515000000, 0.125000000000000, 0.758302170000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.956616515000000, 0.125000000000000, 0.758302170000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 11 coordinates: [ 0.456616515000000, 0.625000000000000, 0.758302170000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.956616515000000, 0.625000000000000, 0.758302170000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 13 coordinates: [ 0.043383485000000, 0.375000000000000, 0.241697830000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.543383485000000, 0.375000000000000, 0.241697830000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 15 coordinates: [ 0.043383485000000, 0.875000000000000, 0.241697830000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 16 coordinates: [ 0.543383485000000, 0.875000000000000, 0.241697830000000 ] mass: 12.010700 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.456147560000000, 0.234895705000000, 0.680914010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.956147560000000, 0.234895705000000, 0.680914010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.456147560000000, 0.734895705000000, 0.680914010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.956147560000000, 0.734895705000000, 0.680914010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.043852440000000, 0.484895705000000, 0.319085990000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.543852440000000, 0.484895705000000, 0.319085990000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.043852440000000, 0.984895705000000, 0.319085990000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.543852440000000, 0.984895705000000, 0.319085990000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.206147560000000, 0.015104295000000, 0.819085990000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.706147560000000, 0.015104295000000, 0.819085990000000 ] mass: 15.999400 reduced_to: 25 - 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symbol: O # 36 coordinates: [ 0.548136340000000, 0.875000000000000, 0.088112060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.451863660000000, 0.125000000000000, 0.911887940000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.951863660000000, 0.125000000000000, 0.911887940000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.451863660000000, 0.625000000000000, 0.911887940000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.951863660000000, 0.625000000000000, 0.911887940000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.298136340000000, 0.375000000000000, 0.411887940000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.798136340000000, 0.375000000000000, 0.411887940000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.298136340000000, 0.875000000000000, 0.411887940000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.798136340000000, 0.875000000000000, 0.411887940000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.201863660000000, 0.125000000000000, 0.588112060000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.701863660000000, 0.125000000000000, 0.588112060000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.201863660000000, 0.625000000000000, 0.588112060000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.701863660000000, 0.625000000000000, 0.588112060000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.043852440000000, 0.265104295000000, 0.319085990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.543852440000000, 0.265104295000000, 0.319085990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.043852440000000, 0.765104295000000, 0.319085990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.543852440000000, 0.765104295000000, 0.319085990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.456147560000000, 0.015104295000000, 0.680914010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.956147560000000, 0.015104295000000, 0.680914010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.456147560000000, 0.515104295000000, 0.680914010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.956147560000000, 0.515104295000000, 0.680914010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.293852440000000, 0.484895705000000, 0.180914010000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.793852440000000, 0.484895705000000, 0.180914010000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.293852440000000, 0.984895705000000, 0.180914010000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.793852440000000, 0.984895705000000, 0.180914010000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.206147560000000, 0.234895705000000, 0.819085990000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.706147560000000, 0.234895705000000, 0.819085990000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.206147560000000, 0.734895705000000, 0.819085990000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.706147560000000, 0.734895705000000, 0.819085990000000 ] mass: 15.999400 reduced_to: 61 - symbol: Sr # 65 coordinates: [ 0.128195720000000, 0.125000000000000, 0.083751600000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.628195720000000, 0.125000000000000, 0.083751600000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.128195720000000, 0.625000000000000, 0.083751600000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.628195720000000, 0.625000000000000, 0.083751600000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.371804280000000, 0.375000000000000, 0.916248400000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.871804280000000, 0.375000000000000, 0.916248400000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.371804280000000, 0.875000000000000, 0.916248400000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.871804280000000, 0.875000000000000, 0.916248400000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.378195720000000, 0.125000000000000, 0.416248400000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.878195720000000, 0.125000000000000, 0.416248400000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.378195720000000, 0.625000000000000, 0.416248400000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.878195720000000, 0.625000000000000, 0.416248400000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.121804280000000, 0.375000000000000, 0.583751600000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 78 coordinates: [ 0.621804280000000, 0.375000000000000, 0.583751600000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 79 coordinates: [ 0.121804280000000, 0.875000000000000, 0.583751600000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 80 coordinates: [ 0.621804280000000, 0.875000000000000, 0.583751600000000 ] mass: 87.620000 reduced_to: 77born_effective_charge:- # 1 (C) - [ 0.325396050000000, 0.000000000000000, 0.027097900000000 ] - [ 0.000000000000000, 2.775250540000000, 0.000000000000000 ] - [ 0.051797810000000, 0.000000000000000, 2.819819660000000 ]- # 2 (C) - [ 0.325396050000000, 0.000000000000000, 0.027097900000000 ] - [ 0.000000000000000, 2.775250540000000, 0.000000000000000 ] - [ 0.051797810000000, 0.000000000000000, 2.819819660000000 ]- # 3 (C) - [ 0.325396050000000, 0.000000000000000, -0.027097900000000 ] - [ 0.000000000000000, 2.775250540000000, 0.000000000000000 ] - [ -0.051797810000000, 0.000000000000000, 2.819819660000000 ]- # 4 (C) - [ 0.325396050000000, 0.000000000000000, -0.027097900000000 ] - [ 0.000000000000000, 2.775250540000000, 0.000000000000000 ] - [ -0.051797810000000, 0.000000000000000, 2.819819660000000 ]- # 5 (O) - [ -0.900269540000000, -0.095641460000000, 0.065307110000000 ] - [ -0.147208500000000, -2.071309440000000, 0.422817360000000 ] - [ 0.088645930000000, 0.447712240000000, -1.550828860000000 ]- # 6 (O) - [ -0.900269540000000, 0.095641460000000, 0.065307110000000 ] - [ 0.147208500000000, -2.071309440000000, -0.422817360000000 ] - [ 0.088645930000000, -0.447712240000000, -1.550828860000000 ]- # 7 (O) - [ -0.900269540000000, 0.095641460000000, -0.065307110000000 ] - [ 0.147208500000000, -2.071309440000000, 0.422817360000000 ] - [ -0.088645930000000, 0.447712240000000, -1.550828860000000 ]- # 8 (O) - [ -0.900269540000000, -0.095641460000000, -0.065307110000000 ] - [ -0.147208500000000, -2.071309440000000, -0.422817360000000 ] - [ -0.088645930000000, -0.447712240000000, -1.550828860000000 ]- # 9 (O) - [ -0.905692460000000, 0.000000000000000, -0.110070220000000 ] - [ 0.000000000000000, -1.257301640000000, 0.000000000000000 ] - [ -0.153311690000000, 0.000000000000000, -2.295564870000000 ]- # 10 (O) - [ -0.905692460000000, 0.000000000000000, -0.110070220000000 ] - [ 0.000000000000000, -1.257301640000000, 0.000000000000000 ] - [ -0.153311690000000, 0.000000000000000, -2.295564870000000 ]- # 11 (O) - [ -0.905692460000000, 0.000000000000000, 0.110070220000000 ] - [ 0.000000000000000, -1.257301640000000, 0.000000000000000 ] - [ 0.153311690000000, 0.000000000000000, -2.295564870000000 ]- # 12 (O) - [ -0.905692460000000, 0.000000000000000, 0.110070220000000 ] - [ 0.000000000000000, -1.257301640000000, 0.000000000000000 ] - [ 0.153311690000000, 0.000000000000000, -2.295564870000000 ]- # 13 (O) - [ -0.900269540000000, -0.095641460000000, 0.065307110000000 ] - [ -0.147208500000000, -2.071309440000000, 0.422817360000000 ] - [ 0.088645930000000, 0.447712240000000, -1.550828860000000 ]- # 14 (O) - [ -0.900269540000000, 0.095641460000000, 0.065307110000000 ] - [ 0.147208500000000, -2.071309440000000, -0.422817360000000 ] - [ 0.088645930000000, -0.447712240000000, -1.550828860000000 ]- # 15 (O) - [ -0.900269540000000, 0.095641460000000, -0.065307110000000 ] - [ 0.147208500000000, -2.071309440000000, 0.422817360000000 ] - [ -0.088645930000000, 0.447712240000000, -1.550828860000000 ]- # 16 (O) - [ -0.900269540000000, -0.095641460000000, -0.065307110000000 ] - [ -0.147208500000000, -2.071309440000000, -0.422817360000000 ] - [ -0.088645930000000, -0.447712240000000, -1.550828860000000 ]- # 17 (Sr) - [ 2.380835500000000, 0.000000000000000, -0.058987000000000 ] - [ 0.000000000000000, 2.624669980000000, 0.000000000000000 ] - [ 0.108358560000000, 0.000000000000000, 2.577402930000000 ]- # 18 (Sr) - [ 2.380835500000000, 0.000000000000000, -0.058987000000000 ] - [ 0.000000000000000, 2.624669980000000, 0.000000000000000 ] - [ 0.108358560000000, 0.000000000000000, 2.577402930000000 ]- # 19 (Sr) - [ 2.380835500000000, 0.000000000000000, 0.058987000000000 ] - [ 0.000000000000000, 2.624669980000000, 0.000000000000000 ] - [ -0.108358560000000, 0.000000000000000, 2.577402930000000 ]- # 20 (Sr) - [ 2.380835500000000, 0.000000000000000, 0.058987000000000 ] - [ 0.000000000000000, 2.624669980000000, 0.000000000000000 ] - [ -0.108358560000000, 0.000000000000000, 2.577402930000000 ]dielectric_constant: - [ 2.455463050000000, 0.000000000000000, 0.000000000000000 ] - 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