# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a61624e-8a31-4b6d-af5b-53bb3562f13d/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 Sr3LaCl9 / Pc (7) / materials id 771883](https://mdr.nims.go.jp/datasets/494b9721-86f6-4f1f-bb5a-f257cbeef398) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.244877950000000, 0.000000000000000, -0.003388310000000 ] # a - [ 0.000000000000000, 6.772405210000000, 0.000000000000000 ] # b - [ -0.974330470000000, 0.000000000000000, 28.307405549999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.327453470000000, 0.030299900000000, 0.931319740000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.292676800000000, 0.006064530000000, 0.692402590000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.327453470000000, 0.969700100000000, 0.431319740000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.292676800000000, 0.993935470000000, 0.192402590000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.684770240000000, 0.018257510000000, 0.568054750000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.718146970000000, 0.015087550000000, 0.807743590000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.684770240000000, 0.981742490000000, 0.068054750000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.718146970000000, 0.984912450000000, 0.307743590000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.786146920000000, 0.483868960000000, 0.692260390000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.820442880000000, 0.480820540000000, 0.930732400000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.786146920000000, 0.516131040000000, 0.192260390000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.820442880000000, 0.519179460000000, 0.430732400000000 ] mass: 87.620000 - symbol: La # 13 coordinates: [ 0.210760090000000, 0.484199220000000, 0.806806190000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.183691650000000, 0.465549060000000, 0.567693430000000 ] mass: 138.905470 - symbol: La # 15 coordinates: [ 0.210760090000000, 0.515800780000000, 0.306806190000000 ] mass: 138.905470 - symbol: La # 16 coordinates: [ 0.183691650000000, 0.534450940000000, 0.067693430000000 ] mass: 138.905470 - symbol: Cl # 17 coordinates: [ 0.020212060000000, 0.201317680000000, 0.868449690000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.009033680000000, 0.188984800000000, 0.750555420000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.999447000000000, 0.192877400000000, 0.628976170000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.020212060000000, 0.798682320000000, 0.368449690000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.009033680000000, 0.811015200000000, 0.250555420000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.102570730000000, 0.278972720000000, 0.991729530000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.999447000000000, 0.807122600000000, 0.128976170000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.153516330000000, 0.669303010000000, 0.895177550000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.102570730000000, 0.721027280000000, 0.491729530000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.162765980000000, 0.609615590000000, 0.706148020000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.153516330000000, 0.330696990000000, 0.395177550000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.162765980000000, 0.390384410000000, 0.206148020000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.344809270000000, 0.867995660000000, 0.796752160000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.355312450000000, 0.812382330000000, 0.600870770000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.344809270000000, 0.132004340000000, 0.296752160000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.355312450000000, 0.187617670000000, 0.100870770000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.410812850000000, 0.243600370000000, 0.509737180000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.505242450000000, 0.317002980000000, 0.867468650000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.496008700000000, 0.310309760000000, 0.750582530000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.484277500000000, 0.304627960000000, 0.628733760000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.410812850000000, 0.756399630000000, 0.009737180000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.505242450000000, 0.682997020000000, 0.367468650000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.496008700000000, 0.689690240000000, 0.250582530000000 ] mass: 35.453000 - 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symbol: Sr # 3 coordinates: [ 0.327453470000000, 0.969700100000000, 0.431319740000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.292676800000000, 0.993935470000000, 0.192402590000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.684770240000000, 0.018257510000000, 0.568054750000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.718146970000000, 0.015087550000000, 0.807743590000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.684770240000000, 0.981742490000000, 0.068054750000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.718146970000000, 0.984912450000000, 0.307743590000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.786146920000000, 0.483868960000000, 0.692260390000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.820442880000000, 0.480820540000000, 0.930732400000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.786146920000000, 0.516131040000000, 0.192260390000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.820442880000000, 0.519179460000000, 0.430732400000000 ] mass: 87.620000 reduced_to: 12 - symbol: La # 13 coordinates: [ 0.210760090000000, 0.484199220000000, 0.806806190000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.183691650000000, 0.465549060000000, 0.567693430000000 ] mass: 138.905470 reduced_to: 14 - symbol: La # 15 coordinates: [ 0.210760090000000, 0.515800780000000, 0.306806190000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.183691650000000, 0.534450940000000, 0.067693430000000 ] mass: 138.905470 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.020212060000000, 0.201317680000000, 0.868449690000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.009033680000000, 0.188984800000000, 0.750555420000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.999447000000000, 0.192877400000000, 0.628976170000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.020212060000000, 0.798682320000000, 0.368449690000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.009033680000000, 0.811015200000000, 0.250555420000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.102570730000000, 0.278972720000000, 0.991729530000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.999447000000000, 0.807122600000000, 0.128976170000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.153516330000000, 0.669303010000000, 0.895177550000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.102570730000000, 0.721027280000000, 0.491729530000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.162765980000000, 0.609615590000000, 0.706148020000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.153516330000000, 0.330696990000000, 0.395177550000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.162765980000000, 0.390384410000000, 0.206148020000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.344809270000000, 0.867995660000000, 0.796752160000000 ] mass: 35.453000 reduced_to: 29 - 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symbol: Cl # 39 coordinates: [ 0.496008700000000, 0.689690240000000, 0.250582530000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.484277500000000, 0.695372040000000, 0.128733760000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.598150790000000, 0.240993190000000, 0.990285580000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.598150790000000, 0.759006810000000, 0.490285580000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.657073870000000, 0.843432340000000, 0.899195890000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.670230630000000, 0.886614310000000, 0.702107370000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.657073870000000, 0.156567660000000, 0.399195890000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.670230630000000, 0.113385690000000, 0.202107370000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.845449090000000, 0.611053480000000, 0.797353130000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.869264630000000, 0.660513730000000, 0.600686020000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.845449090000000, 0.388946520000000, 0.297353130000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.869264630000000, 0.339486270000000, 0.100686020000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.922465950000000, 0.256044580000000, 0.509989490000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.922465950000000, 0.743955420000000, 0.009989490000000 ] mass: 35.453000 reduced_to: 52supercell: lattice: - [ 7.244877950000000, 0.000000000000000, -0.003388310000000 ] # a - [ 0.000000000000000, 13.544810419999999, 0.000000000000000 ] # b - [ -0.974330470000000, 0.000000000000000, 28.307405549999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.327453470000000, 0.015149950000000, 0.931319740000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.327453470000000, 0.515149950000000, 0.931319740000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.292676800000000, 0.003032265000000, 0.692402590000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.292676800000000, 0.503032265000000, 0.692402590000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.327453470000000, 0.484850050000000, 0.431319740000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.327453470000000, 0.984850050000000, 0.431319740000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.292676800000000, 0.496967735000000, 0.192402590000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.292676800000000, 0.996967735000000, 0.192402590000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.684770240000000, 0.009128755000000, 0.568054750000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.684770240000000, 0.509128755000000, 0.568054750000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.718146970000000, 0.007543775000000, 0.807743590000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.718146970000000, 0.507543775000000, 0.807743590000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.684770240000000, 0.490871245000000, 0.068054750000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.684770240000000, 0.990871245000000, 0.068054750000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.718146970000000, 0.492456225000000, 0.307743590000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.718146970000000, 0.992456225000000, 0.307743590000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.786146920000000, 0.241934480000000, 0.692260390000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.786146920000000, 0.741934480000000, 0.692260390000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.820442880000000, 0.240410270000000, 0.930732400000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.820442880000000, 0.740410270000000, 0.930732400000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.786146920000000, 0.258065520000000, 0.192260390000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.786146920000000, 0.758065520000000, 0.192260390000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.820442880000000, 0.259589730000000, 0.430732400000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.820442880000000, 0.759589730000000, 0.430732400000000 ] mass: 87.620000 reduced_to: 23 - symbol: La # 25 coordinates: [ 0.210760090000000, 0.242099610000000, 0.806806190000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.210760090000000, 0.742099610000000, 0.806806190000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.183691650000000, 0.232774530000000, 0.567693430000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 28 coordinates: [ 0.183691650000000, 0.732774530000000, 0.567693430000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 29 coordinates: [ 0.210760090000000, 0.257900390000000, 0.306806190000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 30 coordinates: [ 0.210760090000000, 0.757900390000000, 0.306806190000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 31 coordinates: [ 0.183691650000000, 0.267225470000000, 0.067693430000000 ] mass: 138.905470 reduced_to: 31 - symbol: La # 32 coordinates: [ 0.183691650000000, 0.767225470000000, 0.067693430000000 ] mass: 138.905470 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.020212060000000, 0.100658840000000, 0.868449690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.020212060000000, 0.600658840000000, 0.868449690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.009033680000000, 0.094492400000000, 0.750555420000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.009033680000000, 0.594492400000000, 0.750555420000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 37 coordinates: [ 0.999447000000000, 0.096438700000000, 0.628976170000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.999447000000000, 0.596438700000000, 0.628976170000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.020212060000000, 0.399341160000000, 0.368449690000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.020212060000000, 0.899341160000000, 0.368449690000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 41 coordinates: [ 0.009033680000000, 0.405507600000000, 0.250555420000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.009033680000000, 0.905507600000000, 0.250555420000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.102570730000000, 0.139486360000000, 0.991729530000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.102570730000000, 0.639486360000000, 0.991729530000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.999447000000000, 0.403561300000000, 0.128976170000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.999447000000000, 0.903561300000000, 0.128976170000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.153516330000000, 0.334651505000000, 0.895177550000000 ] mass: 35.453000 reduced_to: 47 - 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