# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f709931-75e8-4509-a618-7db34eda8493/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 Sr3LaI9 / Pc (7) / materials id 772074](https://mdr.nims.go.jp/datasets/11b6dddc-00d2-4615-9875-11ddd5f762f5) ## 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: - [ 8.274888320000001, 0.000000000000000, -0.008803800000000 ] # a - [ 0.000000000000000, 7.585438740000000, 0.000000000000000 ] # b - [ -1.053803010000000, 0.000000000000000, 32.284673529999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.338830660000000, 0.038291990000000, 0.931123220000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.299380560000000, 0.009056370000000, 0.692247820000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.338830660000000, 0.961708010000000, 0.431123220000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.299380560000000, 0.990943630000000, 0.192247820000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.671449320000000, 0.023037340000000, 0.568767650000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.713196740000000, 0.023244610000000, 0.808577270000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.671449320000000, 0.976962660000000, 0.068767650000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.713196740000000, 0.976755390000000, 0.308577270000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.792857790000000, 0.476396550000000, 0.692025390000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.834047430000000, 0.476998560000000, 0.930341320000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.792857790000000, 0.523603450000000, 0.192025390000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.834047430000000, 0.523001440000000, 0.430341320000000 ] mass: 87.620000 - symbol: La # 13 coordinates: [ 0.205212660000000, 0.481224710000000, 0.806721910000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.171735380000000, 0.457441530000000, 0.568327450000000 ] mass: 138.905470 - symbol: La # 15 coordinates: [ 0.205212660000000, 0.518775290000000, 0.306721910000000 ] mass: 138.905470 - symbol: La # 16 coordinates: [ 0.171735380000000, 0.542558470000000, 0.068327450000000 ] mass: 138.905470 - symbol: I # 17 coordinates: [ 0.024680670000000, 0.191401080000000, 0.868672020000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.009375300000000, 0.178265560000000, 0.750730260000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.994211300000000, 0.178368680000000, 0.629288200000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.024680670000000, 0.808598920000000, 0.368672020000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.009375300000000, 0.821734440000000, 0.250730260000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.111022260000000, 0.281015540000000, 0.991863030000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.994211300000000, 0.821631320000000, 0.129288200000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.160928860000000, 0.671111270000000, 0.896149110000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.111022260000000, 0.718984460000000, 0.491863030000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.160193800000000, 0.612510060000000, 0.705407880000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.160928860000000, 0.328888730000000, 0.396149110000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.160193800000000, 0.387489940000000, 0.205407880000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.351103970000000, 0.862909500000000, 0.797128560000000 ] mass: 126.904470 - 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symbol: Sr # 3 coordinates: [ 0.338830660000000, 0.961708010000000, 0.431123220000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.299380560000000, 0.990943630000000, 0.192247820000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.671449320000000, 0.023037340000000, 0.568767650000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.713196740000000, 0.023244610000000, 0.808577270000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.671449320000000, 0.976962660000000, 0.068767650000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.713196740000000, 0.976755390000000, 0.308577270000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.792857790000000, 0.476396550000000, 0.692025390000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.834047430000000, 0.476998560000000, 0.930341320000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.792857790000000, 0.523603450000000, 0.192025390000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.834047430000000, 0.523001440000000, 0.430341320000000 ] mass: 87.620000 reduced_to: 12 - symbol: La # 13 coordinates: [ 0.205212660000000, 0.481224710000000, 0.806721910000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.171735380000000, 0.457441530000000, 0.568327450000000 ] mass: 138.905470 reduced_to: 14 - symbol: La # 15 coordinates: [ 0.205212660000000, 0.518775290000000, 0.306721910000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.171735380000000, 0.542558470000000, 0.068327450000000 ] mass: 138.905470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.024680670000000, 0.191401080000000, 0.868672020000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.009375300000000, 0.178265560000000, 0.750730260000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.994211300000000, 0.178368680000000, 0.629288200000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.024680670000000, 0.808598920000000, 0.368672020000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.009375300000000, 0.821734440000000, 0.250730260000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.111022260000000, 0.281015540000000, 0.991863030000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.994211300000000, 0.821631320000000, 0.129288200000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.160928860000000, 0.671111270000000, 0.896149110000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.111022260000000, 0.718984460000000, 0.491863030000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.160193800000000, 0.612510060000000, 0.705407880000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.160928860000000, 0.328888730000000, 0.396149110000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.160193800000000, 0.387489940000000, 0.205407880000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.351103970000000, 0.862909500000000, 0.797128560000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.344916230000000, 0.812229150000000, 0.599587160000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.351103970000000, 0.137090500000000, 0.297128560000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.344916230000000, 0.187770850000000, 0.099587160000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.401653340000000, 0.243769800000000, 0.509187450000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.509001660000000, 0.328291290000000, 0.867668000000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.496508620000000, 0.317425110000000, 0.750541300000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.478686250000000, 0.312095810000000, 0.628998140000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.401653340000000, 0.756230200000000, 0.009187450000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.509001660000000, 0.671708710000000, 0.367668000000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.496508620000000, 0.682574890000000, 0.250541300000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.478686250000000, 0.687904190000000, 0.128998140000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.609101180000000, 0.243072550000000, 0.990454470000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.609101180000000, 0.756927450000000, 0.490454470000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.664697330000000, 0.844140930000000, 0.900255650000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.670050290000000, 0.882123790000000, 0.700604650000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.664697330000000, 0.155859070000000, 0.400255650000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.670050290000000, 0.117876210000000, 0.200604650000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.846706180000000, 0.616815080000000, 0.798049050000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.858716170000000, 0.656755460000000, 0.599511630000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.846706180000000, 0.383184920000000, 0.298049050000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.858716170000000, 0.343244540000000, 0.099511630000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.912470010000000, 0.250547360000000, 0.509585320000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.912470010000000, 0.749452640000000, 0.009585320000000 ] mass: 126.904470 reduced_to: 52supercell: lattice: - [ 8.274888320000001, 0.000000000000000, -0.008803800000000 ] # a - [ 0.000000000000000, 15.170877480000000, 0.000000000000000 ] # b - [ -1.053803010000000, 0.000000000000000, 32.284673529999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.338830660000000, 0.019145995000000, 0.931123220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.338830660000000, 0.519145995000000, 0.931123220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.299380560000000, 0.004528185000000, 0.692247820000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.299380560000000, 0.504528185000000, 0.692247820000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.338830660000000, 0.480854005000000, 0.431123220000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.338830660000000, 0.980854005000000, 0.431123220000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.299380560000000, 0.495471815000000, 0.192247820000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.299380560000000, 0.995471815000000, 0.192247820000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.671449320000000, 0.011518670000000, 0.568767650000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.671449320000000, 0.511518670000000, 0.568767650000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.713196740000000, 0.011622305000000, 0.808577270000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.713196740000000, 0.511622305000000, 0.808577270000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.671449320000000, 0.488481330000000, 0.068767650000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.671449320000000, 0.988481330000000, 0.068767650000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.713196740000000, 0.488377695000000, 0.308577270000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.713196740000000, 0.988377695000000, 0.308577270000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.792857790000000, 0.238198275000000, 0.692025390000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.792857790000000, 0.738198275000000, 0.692025390000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.834047430000000, 0.238499280000000, 0.930341320000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.834047430000000, 0.738499280000000, 0.930341320000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.792857790000000, 0.261801725000000, 0.192025390000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.792857790000000, 0.761801725000000, 0.192025390000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.834047430000000, 0.261500720000000, 0.430341320000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.834047430000000, 0.761500720000000, 0.430341320000000 ] mass: 87.620000 reduced_to: 23 - symbol: La # 25 coordinates: [ 0.205212660000000, 0.240612355000000, 0.806721910000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.205212660000000, 0.740612355000000, 0.806721910000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.171735380000000, 0.228720765000000, 0.568327450000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 28 coordinates: [ 0.171735380000000, 0.728720765000000, 0.568327450000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 29 coordinates: [ 0.205212660000000, 0.259387645000000, 0.306721910000000 ] mass: 138.905470 reduced_to: 29 - 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