# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/67be2d52-db3e-4b92-83a9-5dd672c7d8bf/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 Dy2TeO6 / P321 (150) / materials id 769039](https://mdr.nims.go.jp/datasets/fc30e84b-0811-4c56-a4a4-991d2e065e76) ## 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: - [ 9.013961240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.506980620000000, 7.806319420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.186156210000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.000000000000000, 0.384142490000000, 0.000000000000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.000000000000000, 0.721275030000000, 0.500000000000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.384142490000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.278724970000000, 0.278724970000000, 0.500000000000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.721275030000000, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.615857510000000, 0.615857510000000, 0.000000000000000 ] mass: 162.500000 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.506346450000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.493653550000000 ] mass: 127.600000 - symbol: O # 10 coordinates: [ 0.073621860000000, 0.200327730000000, 0.213437530000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.228325760000000, 0.463170480000000, 0.722403840000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.131776730000000, 0.588619300000000, 0.292304580000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.411380700000000, 0.543157420000000, 0.292304580000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.234844710000000, 0.771674240000000, 0.722403840000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.126705870000000, 0.926378140000000, 0.213437530000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.200327730000000, 0.073621860000000, 0.786562470000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.536829520000000, 0.765155290000000, 0.722403840000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.456842580000000, 0.868223270000000, 0.292304580000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.799672270000000, 0.873294130000000, 0.213437530000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.463170480000000, 0.228325760000000, 0.277596160000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.588619300000000, 0.131776730000000, 0.707695420000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.543157420000000, 0.411380700000000, 0.707695420000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.771674240000000, 0.234844710000000, 0.277596160000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.926378140000000, 0.126705870000000, 0.786562470000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.765155290000000, 0.536829520000000, 0.277596160000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.868223270000000, 0.456842580000000, 0.707695420000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.873294130000000, 0.799672270000000, 0.786562470000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.110939017084125, 0.064050671398225, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128101342796449, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.192821033441258 ] # c*unit_cell: lattice: - [ 9.013961240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.506980620000000, 7.806319420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.186156210000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.000000000000000, 0.384142490000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.000000000000000, 0.721275030000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.384142490000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.278724970000000, 0.278724970000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.721275030000000, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.615857510000000, 0.615857510000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.506346450000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.493653550000000 ] mass: 127.600000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.073621860000000, 0.200327730000000, 0.213437530000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.228325760000000, 0.463170480000000, 0.722403840000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.131776730000000, 0.588619300000000, 0.292304580000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.411380700000000, 0.543157420000000, 0.292304580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.234844710000000, 0.771674240000000, 0.722403840000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.126705870000000, 0.926378140000000, 0.213437530000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.200327730000000, 0.073621860000000, 0.786562470000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.536829520000000, 0.765155290000000, 0.722403840000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.456842580000000, 0.868223270000000, 0.292304580000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.799672270000000, 0.873294130000000, 0.213437530000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.463170480000000, 0.228325760000000, 0.277596160000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.588619300000000, 0.131776730000000, 0.707695420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.543157420000000, 0.411380700000000, 0.707695420000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.771674240000000, 0.234844710000000, 0.277596160000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.926378140000000, 0.126705870000000, 0.786562470000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.765155290000000, 0.536829520000000, 0.277596160000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.868223270000000, 0.456842580000000, 0.707695420000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.873294130000000, 0.799672270000000, 0.786562470000000 ] mass: 15.999400 reduced_to: 27supercell: lattice: - [ 9.013961240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.506980620000000, 7.806319420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.372312420000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.000000000000000, 0.384142490000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.000000000000000, 0.384142490000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.000000000000000, 0.721275030000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.000000000000000, 0.721275030000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 5 coordinates: [ 0.384142490000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.384142490000000, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 7 coordinates: [ 0.278724970000000, 0.278724970000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.278724970000000, 0.278724970000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 9 coordinates: [ 0.721275030000000, 0.000000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.721275030000000, 0.000000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.615857510000000, 0.615857510000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.615857510000000, 0.615857510000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 11 - symbol: Te # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.253173225000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.753173225000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.246826775000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.746826775000000 ] mass: 127.600000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.073621860000000, 0.200327730000000, 0.106718765000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.073621860000000, 0.200327730000000, 0.606718765000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.228325760000000, 0.463170480000000, 0.361201920000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.228325760000000, 0.463170480000000, 0.861201920000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.131776730000000, 0.588619300000000, 0.146152290000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.131776730000000, 0.588619300000000, 0.646152290000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.411380700000000, 0.543157420000000, 0.146152290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.411380700000000, 0.543157420000000, 0.646152290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.234844710000000, 0.771674240000000, 0.361201920000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.234844710000000, 0.771674240000000, 0.861201920000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.126705870000000, 0.926378140000000, 0.106718765000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.126705870000000, 0.926378140000000, 0.606718765000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.200327730000000, 0.073621860000000, 0.393281235000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.200327730000000, 0.073621860000000, 0.893281235000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.536829520000000, 0.765155290000000, 0.361201920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.536829520000000, 0.765155290000000, 0.861201920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.456842580000000, 0.868223270000000, 0.146152290000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.456842580000000, 0.868223270000000, 0.646152290000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.799672270000000, 0.873294130000000, 0.106718765000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.799672270000000, 0.873294130000000, 0.606718765000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.463170480000000, 0.228325760000000, 0.138798080000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.463170480000000, 0.228325760000000, 0.638798080000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.588619300000000, 0.131776730000000, 0.353847710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.588619300000000, 0.131776730000000, 0.853847710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.543157420000000, 0.411380700000000, 0.353847710000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.543157420000000, 0.411380700000000, 0.853847710000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.771674240000000, 0.234844710000000, 0.138798080000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.771674240000000, 0.234844710000000, 0.638798080000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.926378140000000, 0.126705870000000, 0.393281235000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.926378140000000, 0.126705870000000, 0.893281235000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.765155290000000, 0.536829520000000, 0.138798080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.765155290000000, 0.536829520000000, 0.638798080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.868223270000000, 0.456842580000000, 0.353847710000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.868223270000000, 0.456842580000000, 0.853847710000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.873294130000000, 0.799672270000000, 0.393281235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.873294130000000, 0.799672270000000, 0.893281235000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Dy) - [ 3.927978870000000, 0.078435430000000, -0.003849200000000 ] - [ 0.078435430000000, 3.837409430000000, -0.002222340000000 ] - [ -0.321470560000000, -0.185601110000000, 4.421000480000000 ]- # 2 (Dy) - [ 3.967691340000000, -0.065397960000000, 0.007840540000000 ] - [ -0.065397960000000, 4.043206400000000, 0.004526740000000 ] - [ -0.354126990000000, -0.204455310000000, 3.524957320000000 ]- # 3 (Dy) - [ 3.792124715063244, 0.000000002949070, -0.000000002895213 ] - [ 0.000000002897460, 3.973263584936756, 0.004444674985344 ] - [ 0.000000003716528, 0.371202226437215, 4.421000480000000 ]- # 4 (Dy) - [ 3.967691340284321, 0.065397960121121, -0.007840541835037 ] - [ 0.065397960207185, 4.043206399715679, 0.004526736821622 ] - [ 0.354126987456876, -0.204455314404819, 3.524957320000000 ]- # 5 (Dy) - [ 4.080963929715678, -0.000000000185669, 0.000000001835037 ] - [ -0.000000000142637, 3.929933810284321, -0.009053476821622 ] - [ 0.000000002543124, 0.408910624404819, 3.524957320000000 ]- # 6 (Dy) - [ 3.927978864936756, -0.078435432871655, 0.003849202895213 ] - [ -0.078435432974876, 3.837409435063244, -0.002222334985344 ] - [ 0.321470556283472, -0.185601116437215, 4.421000480000000 ]- # 7 (Te) - [ 5.263637560000000, -0.221958960000000, 0.000000000000000 ] - [ 0.221958960000000, 5.263637560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.687446530000000 ]- # 8 (Te) - [ 4.911927870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.911927870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.927430540000000 ]- # 9 (Te) - [ 5.263637560063241, 0.221958959890463, 0.000000000000000 ] - [ -0.221958960109537, 5.263637559936759, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.687446530000000 ]- # 10 (O) - [ -2.009547250000000, 0.136305280000000, -0.590566240000000 ] - [ 0.052282970000000, -2.262756300000000, -0.480785450000000 ] - [ -0.518021950000000, -0.405233160000000, -2.169203920000000 ]- # 11 (O) - [ -2.031919100000000, 0.235123110000000, 0.613673080000000 ] - [ 0.037205510000000, -2.400653810000000, 0.400815870000000 ] - [ 0.639009740000000, 0.411271630000000, -2.038563300000000 ]- # 12 (O) - [ -2.284659060000000, -0.117935530000000, -0.282590080000000 ] - [ -0.185439570000000, -2.045008490000000, -0.839229620000000 ] - [ -0.183926040000000, -0.849047460000000, -2.148932270000000 ]- # 13 (O) - [ -2.236286404228205, 0.213367535700055, 0.868089210289246 ] - [ 0.145863495918053, -2.093381145771795, 0.174884621782007 ] - [ 0.827259689620565, 0.265239106994932, -2.148932270000000 ]- # 14 (O) - [ -2.426391884076975, 0.190543458024374, 0.040280185545760 ] - [ -0.007374142004959, -2.006181025923025, -0.731864412073489 ] - [ 0.036666809553015, -0.759034482923621, -2.038563300000000 ]- # 15 (O) - [ -2.281115145189595, 0.104506827373791, -0.121089293332947 ] - [ 0.020484517352868, -1.991188404810404, 0.751838091625723 ] - [ -0.091931236131304, 0.651236748270356, -2.169203920000000 ]- # 16 (O) - [ -2.281115145189595, -0.104506827373791, 0.121089293332947 ] - [ -0.020484517352868, -1.991188404810404, 0.751838091625723 ] - [ 0.091931236131304, 0.651236748270356, -2.169203920000000 ]- # 17 (O) - [ -2.190548380923025, -0.128790167987653, -0.653953265545760 ] - [ -0.326707768227108, -2.242024529076975, 0.331048542073489 ] - [ -0.675676549553015, 0.347762852923621, -2.038563300000000 ]- # 18 (O) - [ -1.973555860771794, 0.005824054116916, -0.585499130289246 ] - [ -0.061679985801650, -2.356111689228205, 0.664344998217993 ] - [ -0.643333649620564, 0.583808353005068, -2.148932270000000 ]- # 19 (O) - [ -2.117792929810404, -0.114778642322188, 0.711655533332947 ] - [ -0.198800952487401, -2.154510620189595, -0.271052641625723 ] - [ 0.609953186131304, -0.246003588270356, -2.169203920000000 ]- # 20 (O) - [ -2.426391884076975, -0.190543458024374, -0.040280185545760 ] - [ 0.007374142004959, -2.006181025923025, -0.731864412073489 ] - [ -0.036666809553015, -0.759034482923621, -2.038563300000000 ]- # 21 (O) - [ -1.973555860771794, -0.005824054116916, 0.585499130289246 ] - [ 0.061679985801650, -2.356111689228205, 0.664344998217993 ] - [ 0.643333649620564, 0.583808353005068, -2.148932270000000 ]- # 22 (O) - [ -2.284659060000000, 0.117935530000000, 0.282590080000000 ] - [ 0.185439570000000, -2.045008490000000, -0.839229620000000 ] - [ 0.183926040000000, -0.849047460000000, -2.148932270000000 ]- # 23 (O) - [ -2.190548380923025, 0.128790167987653, 0.653953265545760 ] - 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