# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffb56fcf-351c-40cc-b57b-b14b0fdbf8bd/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 Sm2TeO6 / P321 (150) / materials id 778052](https://mdr.nims.go.jp/datasets/67c5864a-e404-4647-a81a-0d977040a19a) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.116859950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.558429980000000, 7.895432320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.336507060000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.391056440000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.728639030000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.000000000000000, 0.391056440000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.271360970000000, 0.271360970000000, 0.000000000000000 ] mass: 150.360000 - symbol: Sm # 5 coordinates: [ 0.000000000000000, 0.728639030000000, 0.000000000000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.608943560000000, 0.608943560000000, 0.500000000000000 ] mass: 150.360000 - symbol: Te # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.988410270000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.011589730000000 ] mass: 127.600000 - symbol: O # 10 coordinates: [ 0.194765020000000, 0.063339710000000, 0.287061560000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.466468220000000, 0.233141420000000, 0.775113520000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.590968770000000, 0.135022010000000, 0.198394350000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.544053240000000, 0.409031230000000, 0.198394350000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.766858580000000, 0.233326800000000, 0.775113520000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.936660290000000, 0.131425310000000, 0.287061560000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.063339710000000, 0.194765020000000, 0.712938440000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.766673200000000, 0.533531780000000, 0.775113520000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.864977990000000, 0.455946760000000, 0.198394350000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.868574690000000, 0.805234980000000, 0.287061560000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.233141420000000, 0.466468220000000, 0.224886480000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.135022010000000, 0.590968770000000, 0.801605650000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.409031230000000, 0.544053240000000, 0.801605650000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.233326800000000, 0.766858580000000, 0.224886480000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.131425310000000, 0.936660290000000, 0.712938440000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.533531780000000, 0.766673200000000, 0.224886480000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.455946760000000, 0.864977990000000, 0.801605650000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.805234980000000, 0.868574690000000, 0.712938440000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.109686888411618, 0.063327754616030, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.126655509093136, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.187388490028532 ] # c*unit_cell: lattice: - [ 9.116859950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.558429980000000, 7.895432320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.336507060000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.391056440000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.728639030000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.000000000000000, 0.391056440000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.271360970000000, 0.271360970000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.000000000000000, 0.728639030000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.608943560000000, 0.608943560000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.988410270000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.011589730000000 ] mass: 127.600000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.194765020000000, 0.063339710000000, 0.287061560000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.466468220000000, 0.233141420000000, 0.775113520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.590968770000000, 0.135022010000000, 0.198394350000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.544053240000000, 0.409031230000000, 0.198394350000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.766858580000000, 0.233326800000000, 0.775113520000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.936660290000000, 0.131425310000000, 0.287061560000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.063339710000000, 0.194765020000000, 0.712938440000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.766673200000000, 0.533531780000000, 0.775113520000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.864977990000000, 0.455946760000000, 0.198394350000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.868574690000000, 0.805234980000000, 0.287061560000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.233141420000000, 0.466468220000000, 0.224886480000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.135022010000000, 0.590968770000000, 0.801605650000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.409031230000000, 0.544053240000000, 0.801605650000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.233326800000000, 0.766858580000000, 0.224886480000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.131425310000000, 0.936660290000000, 0.712938440000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.533531780000000, 0.766673200000000, 0.224886480000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.455946760000000, 0.864977990000000, 0.801605650000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.805234980000000, 0.868574690000000, 0.712938440000000 ] mass: 15.999400 reduced_to: 27supercell: lattice: - [ 9.116859950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.558429980000000, 7.895432320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.673014119999999 ] # c points: - symbol: Sm # 1 coordinates: [ 0.391056440000000, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.391056440000000, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.728639030000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.728639030000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 5 coordinates: [ 0.000000000000000, 0.391056440000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.000000000000000, 0.391056440000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.271360970000000, 0.271360970000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.271360970000000, 0.271360970000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.000000000000000, 0.728639030000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.000000000000000, 0.728639030000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.608943560000000, 0.608943560000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 11 - symbol: Sm # 12 coordinates: [ 0.608943560000000, 0.608943560000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 11 - symbol: Te # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.494205135000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.994205135000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.005794865000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.505794865000000 ] mass: 127.600000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.194765020000000, 0.063339710000000, 0.143530780000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.194765020000000, 0.063339710000000, 0.643530780000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.466468220000000, 0.233141420000000, 0.387556760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.466468220000000, 0.233141420000000, 0.887556760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.590968770000000, 0.135022010000000, 0.099197175000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.590968770000000, 0.135022010000000, 0.599197175000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.544053240000000, 0.409031230000000, 0.099197175000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.544053240000000, 0.409031230000000, 0.599197175000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.766858580000000, 0.233326800000000, 0.387556760000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.766858580000000, 0.233326800000000, 0.887556760000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.936660290000000, 0.131425310000000, 0.143530780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.936660290000000, 0.131425310000000, 0.643530780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.063339710000000, 0.194765020000000, 0.356469220000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.063339710000000, 0.194765020000000, 0.856469220000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.766673200000000, 0.533531780000000, 0.387556760000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.766673200000000, 0.533531780000000, 0.887556760000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.864977990000000, 0.455946760000000, 0.099197175000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.864977990000000, 0.455946760000000, 0.599197175000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.868574690000000, 0.805234980000000, 0.143530780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.868574690000000, 0.805234980000000, 0.643530780000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.233141420000000, 0.466468220000000, 0.112443240000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.233141420000000, 0.466468220000000, 0.612443240000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.135022010000000, 0.590968770000000, 0.400802825000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.135022010000000, 0.590968770000000, 0.900802825000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.409031230000000, 0.544053240000000, 0.400802825000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.409031230000000, 0.544053240000000, 0.900802825000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.233326800000000, 0.766858580000000, 0.112443240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.233326800000000, 0.766858580000000, 0.612443240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.131425310000000, 0.936660290000000, 0.356469220000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.131425310000000, 0.936660290000000, 0.856469220000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.533531780000000, 0.766673200000000, 0.112443240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.533531780000000, 0.766673200000000, 0.612443240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.455946760000000, 0.864977990000000, 0.400802825000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.455946760000000, 0.864977990000000, 0.900802825000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.805234980000000, 0.868574690000000, 0.356469220000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.805234980000000, 0.868574690000000, 0.856469220000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Sm) - [ 3.812058400000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.010767130000000, -0.005429500000000 ] - [ -0.000000000000000, 0.386942130000000, 4.558869200000000 ]- # 2 (Sm) - [ 4.207004520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.949044290000000, -0.047437390000000 ] - [ -0.000000000000000, 0.378110700000000, 3.599407630000000 ]- # 3 (Sm) - [ 3.961089947500000, 0.086043403978542, 0.004702084930178 ] - [ 0.086043404155200, 3.861735582500000, 0.002714750002978 ] - [ -0.335101714350902, -0.193471064787788, 4.558869200000000 ]- # 4 (Sm) - [ 4.013534347500000, 0.111700056303412, -0.041081984832118 ] - [ 0.111700056042665, 4.142514462499999, 0.023718694973984 ] - [ 0.327453471619696, -0.189055350207369, 3.599407630000000 ]- # 5 (Sm) - [ 4.013534347500000, -0.111700056058371, 0.041081984832118 ] - [ -0.111700056287706, 4.142514462500000, 0.023718695026016 ] - [ -0.327453471619696, -0.189055349792631, 3.599407630000000 ]- # 6 (Sm) - [ 3.961089947500000, -0.086043404167299, -0.004702084930178 ] - [ -0.086043403966444, 3.861735582500000, 0.002714749997022 ] - [ 0.335101714350902, -0.193471065212212, 4.558869200000000 ]- # 7 (Te) - [ 5.303200620000000, 0.230548600000000, 0.000000000000000 ] - [ -0.230548610000000, 5.303200620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.787966250000000 ]- # 8 (Te) - [ 4.783592540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.783592540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.082419230000000 ]- # 9 (Te) - [ 5.303200624417164, -0.230548607650753, 0.000000000000000 ] - [ 0.230548602349246, 5.303200615582836, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.787966250000000 ]- # 10 (O) - [ -2.292615020000000, -0.095901260000000, 0.127966010000000 ] - [ -0.027319250000000, -1.977367880000000, 0.735635170000000 ] - [ 0.102947920000000, 0.613564070000000, -2.224059360000000 ]- # 11 (O) - [ -2.479253000000000, -0.195340070000000, -0.029154470000000 ] - [ -0.012463010000000, -2.014587470000000, -0.717891570000000 ] - [ -0.029090330000000, -0.750705820000000, -2.081080600000000 ]- # 12 (O) - [ -1.969264500000000, -0.001907430000000, 0.588711660000000 ] - [ 0.088974940000000, -2.386347230000000, 0.727624960000000 ] - [ 0.649564010000000, 0.618069560000000, -2.217057080000000 ]- # 13 (O) - [ -2.319777885211729, 0.113394057530248, 0.335785869509067 ] - [ 0.204276427070091, -2.035833844788271, -0.873651732629209 ] - [ 0.210481935584483, -0.871573714422608, -2.217057080000000 ]- # 14 (O) - [ -2.220735225539899, 0.161718316523374, 0.636289571810414 ] - [ 0.344595376800597, -2.273105244460101, 0.333697273741620 ] - [ 0.664675475859076, 0.350159944802043, -2.081080600000000 ]- # 15 (O) - [ -2.109535710928976, 0.133020138270539, -0.701061750111892 ] - [ 0.201602148470231, -2.160447189071024, -0.256995769930305 ] - [ -0.582836031488477, -0.217626520670464, -2.224059360000000 ]- # 16 (O) - [ -2.002823619183184, 0.139991893564235, -0.573095740111892 ] - [ 0.071409883525795, -2.267159280816816, -0.478639400795552 ] - [ -0.479888110987001, -0.395937549329536, -2.224059360000000 ]- # 17 (O) - [ -2.040772479286383, -0.240693836962139, -0.607135101810414 ] - [ -0.057816776400402, -2.453067990713617, 0.384194296258380 ] - [ -0.635585145859076, 0.400545875197956, -2.081080600000000 ]- # 18 (O) - [ -2.244375209701940, -0.247810182152820, -0.924497529509067 ] - [ -0.156927812466687, -2.111236520298060, 0.146026772629209 ] - [ -0.860045945584483, 0.253504154422608, -2.217057080000000 ]- # 19 (O) - [ -2.002823619005877, -0.139991893564235, 0.573095740111892 ] - [ -0.071409883190999, -2.267159280994123, -0.478639400069695 ] - [ 0.479888111488477, -0.395937549329536, -2.224059360000000 ]- # 20 (O) - [ -2.040772479591235, 0.240693836962139, 0.607135101810414 ] - [ 0.057816776922597, -2.453067990408765, 0.384194297027350 ] - [ 0.635585145351763, 0.400545875197956, -2.081080600000000 ]- # 21 (O) - [ -2.319777885068109, -0.113394057530248, -0.335785869509067 ] - [ -0.204276427429722, -2.035833844931890, -0.873651733054501 ] - [ -0.210481934480587, -0.871573714422608, -2.217057080000000 ]- # 22 (O) - [ -2.244375210015806, 0.247810182152820, 0.924497529509067 ] - [ 0.156927812298060, -2.111236519984195, 0.146026773800136 ] - [ 0.860045945263406, 0.253504154422608, -2.217057080000000 ]- # 23 (O) - [ -2.479253000247409, 0.195340070000000, 0.029154470000000 ] - 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