# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/73ff6fe8-25f6-4b8f-a4ec-89881fe25f65/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 Sm2PbS4 / I-42d (122) / materials id 675511](https://mdr.nims.go.jp/datasets/881a305c-439d-404b-8795-dc9362035e65) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.245773380000000, 4.245773380000000, 4.234220950000000 ] # a - [ 4.245773380000000, -4.245773380000000, 4.234220950000000 ] # b - [ 4.245773380000000, 4.245773380000000, -4.234220950000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.375000000000000, 0.757191560000000, 0.882191560000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.507191560000000, 0.625000000000000, 0.382191560000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.875000000000000, 0.492808440000000, 0.117808440000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.242808440000000, 0.125000000000000, 0.617808440000000 ] mass: 150.360000 - symbol: Pb # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: S # 7 coordinates: [ 0.271529440000000, 0.864171530000000, 0.252853290000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.981323850000000, 0.728470560000000, 0.592642090000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.614171530000000, 0.521529440000000, 0.752853290000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.478470560000000, 0.231323850000000, 0.092642090000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.138681760000000, 0.385828470000000, 0.907357910000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.135828470000000, 0.388681760000000, 0.407357910000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.611318240000000, 0.018676150000000, 0.747146710000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.768676150000000, 0.861318240000000, 0.247146710000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.117764175157177, 0.118085476857319 ] # a* - [ 0.117764175157177, 0.000000000000000, 0.118085476857319 ] # b* - [ 0.117764175157177, 0.117764175157177, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.491546760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.491546760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.468441900000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.132191560000000, 0.750000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.250000000000000, 0.132191560000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.867808440000000, 0.250000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.250000000000000, 0.367808440000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.632191560000000, 0.250000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 6 coordinates: [ 0.750000000000000, 0.632191560000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 7 coordinates: [ 0.367808440000000, 0.750000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 8 coordinates: [ 0.750000000000000, 0.867808440000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 4 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.422747690000000, 0.830105600000000, 0.441423840000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.169894400000000, 0.422747690000000, 0.558576160000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.830105600000000, 0.922747690000000, 0.691423840000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.922747690000000, 0.169894400000000, 0.308576160000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.077252310000000, 0.830105600000000, 0.308576160000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.330105600000000, 0.077252310000000, 0.058576160000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.077252310000000, 0.669894400000000, 0.941423840000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.169894400000000, 0.077252310000000, 0.691423840000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.922747690000000, 0.330105600000000, 0.941423840000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.669894400000000, 0.922747690000000, 0.058576160000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.330105600000000, 0.422747690000000, 0.191423840000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.422747690000000, 0.669894400000000, 0.808576160000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.577252310000000, 0.330105600000000, 0.808576160000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.830105600000000, 0.577252310000000, 0.558576160000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.577252310000000, 0.169894400000000, 0.441423840000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.669894400000000, 0.577252310000000, 0.191423840000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 8.491546760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.491546760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.936883800000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.132191560000000, 0.750000000000000, 0.312500000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.132191560000000, 0.750000000000000, 0.812500000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.250000000000000, 0.132191560000000, 0.187500000000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.250000000000000, 0.132191560000000, 0.687500000000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 5 coordinates: [ 0.867808440000000, 0.250000000000000, 0.312500000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.867808440000000, 0.250000000000000, 0.812500000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.250000000000000, 0.367808440000000, 0.437500000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.250000000000000, 0.367808440000000, 0.937500000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.632191560000000, 0.250000000000000, 0.062500000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 10 coordinates: [ 0.632191560000000, 0.250000000000000, 0.562500000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 11 coordinates: [ 0.750000000000000, 0.632191560000000, 0.437500000000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 12 coordinates: [ 0.750000000000000, 0.632191560000000, 0.937500000000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 13 coordinates: [ 0.367808440000000, 0.750000000000000, 0.062500000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 14 coordinates: [ 0.367808440000000, 0.750000000000000, 0.562500000000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 15 coordinates: [ 0.750000000000000, 0.867808440000000, 0.187500000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 16 coordinates: [ 0.750000000000000, 0.867808440000000, 0.687500000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: S # 25 coordinates: [ 0.422747690000000, 0.830105600000000, 0.220711920000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.422747690000000, 0.830105600000000, 0.720711920000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.169894400000000, 0.422747690000000, 0.279288080000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.169894400000000, 0.422747690000000, 0.779288080000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.830105600000000, 0.922747690000000, 0.345711920000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.830105600000000, 0.922747690000000, 0.845711920000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.922747690000000, 0.169894400000000, 0.154288080000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.922747690000000, 0.169894400000000, 0.654288080000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.077252310000000, 0.830105600000000, 0.154288080000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.077252310000000, 0.830105600000000, 0.654288080000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.330105600000000, 0.077252310000000, 0.029288080000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.330105600000000, 0.077252310000000, 0.529288080000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.077252310000000, 0.669894400000000, 0.470711920000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.077252310000000, 0.669894400000000, 0.970711920000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.169894400000000, 0.077252310000000, 0.345711920000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.169894400000000, 0.077252310000000, 0.845711920000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.922747690000000, 0.330105600000000, 0.470711920000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.922747690000000, 0.330105600000000, 0.970711920000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 43 coordinates: [ 0.669894400000000, 0.922747690000000, 0.029288080000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.669894400000000, 0.922747690000000, 0.529288080000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 45 coordinates: [ 0.330105600000000, 0.422747690000000, 0.095711920000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.330105600000000, 0.422747690000000, 0.595711920000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 47 coordinates: [ 0.422747690000000, 0.669894400000000, 0.404288080000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.422747690000000, 0.669894400000000, 0.904288080000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 49 coordinates: [ 0.577252310000000, 0.330105600000000, 0.404288080000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.577252310000000, 0.330105600000000, 0.904288080000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.830105600000000, 0.577252310000000, 0.279288080000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.830105600000000, 0.577252310000000, 0.779288080000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 53 coordinates: [ 0.577252310000000, 0.169894400000000, 0.220711920000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.577252310000000, 0.169894400000000, 0.720711920000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.669894400000000, 0.577252310000000, 0.095711920000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.669894400000000, 0.577252310000000, 0.595711920000000 ] mass: 32.065000 reduced_to: 39born_effective_charge:- # 1 (Sm) - [ 4.267903170000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.988374580000000, -0.373293240000000 ] - [ -0.000000000000000, -0.146308040000000, 4.338481880000000 ]- # 2 (Sm) - [ 3.988374580000000, -0.000000000000000, -0.373293240000000 ] - [ 0.000000000000000, 4.267903170000000, -0.000000000000000 ] - [ -0.146308040000000, 0.000000000000000, 4.338481880000000 ]- # 3 (Sm) - [ 4.267903170000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.988374580000000, 0.373293240000000 ] - [ 0.000000000000000, 0.146308040000000, 4.338481880000000 ]- # 4 (Sm) - [ 3.988374580000000, -0.000000000000000, 0.373293240000000 ] - [ 0.000000000000000, 4.267903170000000, 0.000000000000000 ] - [ 0.146308040000000, -0.000000000000000, 4.338481880000000 ]- # 5 (Pb) - [ 4.312991290000000, -0.183644130000000, 0.000000000000000 ] - [ 0.183644130000000, 4.312991290000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.171763110000000 ]- # 6 (Pb) - [ 4.312991290000000, 0.183644130000000, -0.000000000000000 ] - [ -0.183644130000000, 4.312991290000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.171763110000000 ]- # 7 (S) - [ -3.019508150000000, 0.178881710000000, 0.133331950000000 ] - [ 0.381310430000000, -3.265126360000000, -0.234201930000000 ] - [ 0.187748090000000, -0.231780700000000, -3.212181720000000 ]- # 8 (S) - [ -3.265126360000000, -0.381310430000000, -0.234201930000000 ] - [ -0.178881710000000, -3.019508150000000, -0.133331950000000 ] - [ -0.231780700000000, -0.187748090000000, -3.212181720000000 ]- # 9 (S) - [ -3.265126360000000, 0.381310430000000, -0.234201930000000 ] - [ 0.178881710000000, -3.019508150000000, 0.133331950000000 ] - [ -0.231780700000000, 0.187748090000000, -3.212181720000000 ]- # 10 (S) - [ -3.019508150000000, -0.178881710000000, -0.133331950000000 ] - [ -0.381310430000000, -3.265126360000000, -0.234201930000000 ] - [ -0.187748090000000, -0.231780700000000, -3.212181720000000 ]- # 11 (S) - [ -3.019508150000000, -0.178881710000000, 0.133331950000000 ] - [ -0.381310430000000, -3.265126360000000, 0.234201930000000 ] - [ 0.187748090000000, 0.231780700000000, -3.212181720000000 ]- # 12 (S) - [ -3.265126360000000, -0.381310430000000, 0.234201930000000 ] - [ -0.178881710000000, -3.019508150000000, 0.133331950000000 ] - [ 0.231780700000000, 0.187748090000000, -3.212181720000000 ]- # 13 (S) - [ -3.019508150000000, 0.178881710000000, -0.133331950000000 ] - [ 0.381310430000000, -3.265126360000000, 0.234201930000000 ] - [ -0.187748090000000, 0.231780700000000, -3.212181720000000 ]- # 14 (S) - [ -3.265126360000000, 0.381310430000000, 0.234201930000000 ] - [ 0.178881710000000, -3.019508150000000, -0.133331950000000 ] - [ 0.231780700000000, -0.187748090000000, -3.212181720000000 ]dielectric_constant: - [ 10.976974439999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.976974439999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.344885010000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0501498200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000253300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015953700000000, 0.0030595000000000, -0.0013517000000000 ] - [ -0.0000750400000000, -0.0000746600000000, 0.0000295800000000 ] - 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[ 0.0060953100000000, 0.0020332400000000, -0.0062379000000000 ] - [ 0.0001122400000000, 0.0001291200000000, -0.0003542900000000 ] - [ 0.0025185500000000, 0.0041363900000000, 0.0011010400000000 ] - [ 0.0000865000000000, 0.0001193000000000, 0.0001090800000000 ] - [ 0.0005185400000000, -0.0001485600000000, 0.0004730000000000 ] - [ 0.0000164200000000, -0.0001285300000000, -0.0002751000000000 ] - [ -0.0006735900000000, -0.0001038300000000, -0.0000097300000000 ] - [ -0.0010111900000000, -0.0002247300000000, 0.0005694900000000 ] - [ 0.0001808800000000, 0.0000031500000000, -0.0001743500000000 ] - [ 0.0003578800000000, 0.0001071500000000, -0.0000162400000000 ] - [ 0.0040249900000000, -0.0017031100000000, 0.0003994400000000 ] - [ -0.0002180600000000, 0.0001375200000000, 0.0003871500000000 ] - [ -0.0018541500000000, 0.0000171300000000, 0.0000358500000000 ] - [ -0.0000174900000000, -0.0000188500000000, -0.0000050300000000 ] - [ 0.0017485100000000, -0.0002629600000000, -0.0000088600000000 ] - [ -0.0001280600000000, 0.0000226600000000, -0.0001637100000000 ] - 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