# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dea9f814-07d6-448a-ad93-acbe36111e94/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 Ba2LaTaO6 / C2/m (12) / materials id 13055](https://mdr.nims.go.jp/datasets/eaec39ec-6eb9-41c2-99dc-f0ae8877d8b0) ## 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: "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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: La # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: Ta # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.095444995436080, -0.164924625842387, 0.066963935701113 ] # a* - [ 0.095444995436080, 0.164924625842387, 0.066963935701113 ] # b* - [ 0.000225791819008, 0.000000000000000, 0.198849592790676 ] # c*unit_cell: lattice: - [ 10.485592120000000, 0.000000000000000, -0.011906290000000 ] # a - [ 0.000000000000000, 6.063375890000000, 0.000000000000000 ] # b - [ -3.531093560000000, 0.000000000000000, 5.032936090000000 ] # c points: - symbol: O # 1 coordinates: [ 0.539626500000000, 0.232246320000000, 0.313777260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.460373500000000, 0.232246320000000, 0.686222740000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.960373500000000, 0.267753680000000, 0.686222740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.039626500000000, 0.267753680000000, 0.313777260000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.227258150000000, 0.500000000000000, 0.798608940000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.272741850000000, 0.000000000000000, 0.201391060000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.039626500000000, 0.732246320000000, 0.313777260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.960373500000000, 0.732246320000000, 0.686222740000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.460373500000000, 0.767753680000000, 0.686222740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.539626500000000, 0.767753680000000, 0.313777260000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.727258150000000, 0.000000000000000, 0.798608940000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.772741850000000, 0.500000000000000, 0.201391060000000 ] mass: 15.999400 reduced_to: 6 - symbol: Ba # 13 coordinates: [ 0.752309090000000, 0.000000000000000, 0.259504820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.747690910000000, 0.500000000000000, 0.740495180000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.252309090000000, 0.500000000000000, 0.259504820000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.247690910000000, 0.000000000000000, 0.740495180000000 ] mass: 137.327000 reduced_to: 14 - symbol: La # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: Ta # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 19 - symbol: Ta # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 19supercell: lattice: - 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symbol: O # 8 coordinates: [ 0.460373500000000, 0.616123160000000, 0.843111370000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.960373500000000, 0.133876840000000, 0.343111370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.960373500000000, 0.633876840000000, 0.343111370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.960373500000000, 0.133876840000000, 0.843111370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.960373500000000, 0.633876840000000, 0.843111370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.039626500000000, 0.133876840000000, 0.156888630000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.039626500000000, 0.633876840000000, 0.156888630000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.039626500000000, 0.133876840000000, 0.656888630000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.039626500000000, 0.633876840000000, 0.656888630000000 ] mass: 15.999400 reduced_to: 13 - 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symbol: O # 44 coordinates: [ 0.727258150000000, 0.500000000000000, 0.899304470000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 45 coordinates: [ 0.772741850000000, 0.250000000000000, 0.100695530000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.772741850000000, 0.750000000000000, 0.100695530000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 47 coordinates: [ 0.772741850000000, 0.250000000000000, 0.600695530000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 48 coordinates: [ 0.772741850000000, 0.750000000000000, 0.600695530000000 ] mass: 15.999400 reduced_to: 21 - symbol: Ba # 49 coordinates: [ 0.752309090000000, 0.000000000000000, 0.129752410000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.752309090000000, 0.500000000000000, 0.129752410000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.752309090000000, 0.000000000000000, 0.629752410000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 52 coordinates: [ 0.752309090000000, 0.500000000000000, 0.629752410000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 53 coordinates: [ 0.747690910000000, 0.250000000000000, 0.370247590000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.747690910000000, 0.750000000000000, 0.370247590000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 55 coordinates: [ 0.747690910000000, 0.250000000000000, 0.870247590000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 56 coordinates: [ 0.747690910000000, 0.750000000000000, 0.870247590000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 57 coordinates: [ 0.252309090000000, 0.250000000000000, 0.129752410000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 58 coordinates: [ 0.252309090000000, 0.750000000000000, 0.129752410000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 59 coordinates: [ 0.252309090000000, 0.250000000000000, 0.629752410000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 60 coordinates: [ 0.252309090000000, 0.750000000000000, 0.629752410000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 61 coordinates: [ 0.247690910000000, 0.000000000000000, 0.370247590000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 62 coordinates: [ 0.247690910000000, 0.500000000000000, 0.370247590000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 63 coordinates: [ 0.247690910000000, 0.000000000000000, 0.870247590000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 64 coordinates: [ 0.247690910000000, 0.500000000000000, 0.870247590000000 ] mass: 137.327000 reduced_to: 53 - symbol: La # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 66 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 68 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 69 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 70 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 71 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 65 - symbol: Ta # 73 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 74 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 75 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 78 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 79 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 80 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 73born_effective_charge:- # 1 (O) - [ -2.496903460000000, -0.931358000000000, 0.752575140000000 ] - [ -0.906438120000000, -3.330172830000000, 1.087883370000000 ] - [ 0.680306690000000, 1.029978850000000, -2.721492280000000 ]- # 2 (O) - [ -2.496903460000000, 0.931358000000000, 0.752575140000000 ] - [ 0.906438120000000, -3.330172830000000, -1.087883370000000 ] - [ 0.680306690000000, -1.029978850000000, -2.721492280000000 ]- # 3 (O) - [ -2.496903460000000, -0.931358000000000, 0.752575140000000 ] - [ -0.906438120000000, -3.330172830000000, 1.087883370000000 ] - [ 0.680306690000000, 1.029978850000000, -2.721492280000000 ]- # 4 (O) - [ -2.496903460000000, 0.931358000000000, 0.752575140000000 ] - [ 0.906438120000000, -3.330172830000000, -1.087883370000000 ] - [ 0.680306690000000, -1.029978850000000, -2.721492280000000 ]- # 5 (O) - [ -3.531439950000000, -0.000000000000000, -1.290118270000000 ] - [ 0.000000000000000, -1.773002300000000, 0.000000000000000 ] - [ -1.369860480000000, -0.000000000000000, -3.231654220000000 ]- # 6 (O) - [ -3.531439950000000, -0.000000000000000, -1.290118270000000 ] - [ 0.000000000000000, -1.773002300000000, 0.000000000000000 ] - [ -1.369860480000000, -0.000000000000000, -3.231654220000000 ]- # 7 (Ba) - [ 2.647073880000000, -0.000000000000000, -0.090180800000000 ] - [ 0.000000000000000, 2.684841760000000, 0.000000000000000 ] - [ -0.131048550000000, 0.000000000000000, 2.750609060000000 ]- # 8 (Ba) - [ 2.647073880000000, -0.000000000000000, -0.090180800000000 ] - [ 0.000000000000000, 2.684841760000000, 0.000000000000000 ] - [ -0.131048550000000, 0.000000000000000, 2.750609060000000 ]- # 9 (La) - [ 4.730714060000000, -0.000000000000000, -0.372164980000000 ] - [ -0.000000000000000, 4.631707150000000, 0.000000000000000 ] - [ 0.332191340000000, 0.000000000000000, 5.047037700000000 ]- # 10 (Ta) - [ 7.025631900000000, 0.000000000000000, 0.122462550000000 ] - [ -0.000000000000000, 6.865305260000000, -0.000000000000000 ] - [ -0.051600060000000, -0.000000000000000, 6.801021760000000 ]dielectric_constant: - [ 4.724924120000000, 0.000000000000000, -0.031811490000000 ] - [ 0.000000000000000, 4.725966250000000, 0.000000000000000 ] - [ -0.031763100000000, 0.000000000000000, 4.782824480000000 ]displacements:- atom: 1 displacement: [ 0.0099999935533131, 0.0000000000000000, -0.0000113548974518 ] forces: - [ -0.0734869000000000, -0.0511082100000000, 0.0351713000000000 ] - [ -0.0005931200000000, 0.0010036000000000, 0.0001937400000000 ] - [ 0.0012491900000000, 0.0006514300000000, -0.0023062100000000 ] - [ 0.0010778600000000, 0.0020250200000000, -0.0015782300000000 ] - [ 0.0135770700000000, -0.0037186400000000, -0.0166717500000000 ] - [ -0.0006411500000000, 0.0019373000000000, 0.0005016400000000 ] - [ 0.0020096000000000, -0.0029605000000000, -0.0058496700000000 ] - [ -0.0001082300000000, 0.0010133700000000, 0.0001246400000000 ] - [ 0.0031491200000000, 0.0003438400000000, 0.0026445600000000 ] - 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