# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49e64fcd-4de6-4313-bba8-95823edc00e0/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 Nd2PbS4 / I-42d (122) / materials id 675620](https://mdr.nims.go.jp/datasets/c82eb25c-b080-4f5b-b916-8053cb09f4c5) ## 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: - [ -4.281514860000000, 4.281514860000000, 4.273892820000000 ] # a - [ 4.281514860000000, -4.281514860000000, 4.273892820000000 ] # b - [ 4.281514860000000, 4.281514860000000, -4.273892820000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.242486120000000, 0.625000000000000, 0.117486120000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.875000000000000, 0.757513880000000, 0.382513880000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.507513880000000, 0.125000000000000, 0.882513880000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.375000000000000, 0.492486120000000, 0.617486120000000 ] mass: 144.242000 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: S # 7 coordinates: [ 0.771038000000000, 0.523302810000000, 0.907406430000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.273302810000000, 0.021038000000000, 0.407406430000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.136368430000000, 0.228962000000000, 0.752264810000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.613631570000000, 0.865896380000000, 0.592593570000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.476697190000000, 0.384103620000000, 0.247735190000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.615896380000000, 0.863631570000000, 0.092593570000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.134103620000000, 0.726697190000000, 0.747735190000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.978962000000000, 0.386368430000000, 0.252264810000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.116781096492562, 0.116989363341124 ] # a* - [ 0.116781096492562, 0.000000000000000, 0.116989363341124 ] # b* - [ 0.116781096492562, 0.116781096492562, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.563029719999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.563029719999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.547785640000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.750000000000000, 0.367486120000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.132513880000000, 0.250000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.250000000000000, 0.632513880000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.867486120000000, 0.750000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.250000000000000, 0.867486120000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 6 coordinates: [ 0.632513880000000, 0.750000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 7 coordinates: [ 0.750000000000000, 0.132513880000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 8 coordinates: [ 0.367486120000000, 0.250000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 4 - symbol: Pb # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.829835620000000, 0.077570810000000, 0.693467190000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.577570810000000, 0.829835620000000, 0.443467190000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.422429190000000, 0.329835620000000, 0.806532810000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.922429190000000, 0.670164380000000, 0.943467190000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.577570810000000, 0.670164380000000, 0.806532810000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.670164380000000, 0.422429190000000, 0.193467190000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.170164380000000, 0.577570810000000, 0.556532810000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.829835620000000, 0.422429190000000, 0.556532810000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.329835620000000, 0.577570810000000, 0.193467190000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.077570810000000, 0.329835620000000, 0.943467190000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.922429190000000, 0.829835620000000, 0.306532810000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.422429190000000, 0.170164380000000, 0.443467190000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.077570810000000, 0.170164380000000, 0.306532810000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.170164380000000, 0.922429190000000, 0.693467190000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.670164380000000, 0.077570810000000, 0.056532810000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.329835620000000, 0.922429190000000, 0.056532810000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 8.563029719999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.563029719999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.095571280000001 ] # c points: - symbol: Nd # 1 coordinates: [ 0.750000000000000, 0.367486120000000, 0.437500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.750000000000000, 0.367486120000000, 0.937500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.132513880000000, 0.250000000000000, 0.312500000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.132513880000000, 0.250000000000000, 0.812500000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 5 coordinates: [ 0.250000000000000, 0.632513880000000, 0.437500000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.250000000000000, 0.632513880000000, 0.937500000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.867486120000000, 0.750000000000000, 0.312500000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.867486120000000, 0.750000000000000, 0.812500000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 9 coordinates: [ 0.250000000000000, 0.867486120000000, 0.187500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 10 coordinates: [ 0.250000000000000, 0.867486120000000, 0.687500000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 11 coordinates: [ 0.632513880000000, 0.750000000000000, 0.062500000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 12 coordinates: [ 0.632513880000000, 0.750000000000000, 0.562500000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 13 coordinates: [ 0.750000000000000, 0.132513880000000, 0.187500000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 14 coordinates: [ 0.750000000000000, 0.132513880000000, 0.687500000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 15 coordinates: [ 0.367486120000000, 0.250000000000000, 0.062500000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 16 coordinates: [ 0.367486120000000, 0.250000000000000, 0.562500000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Pb # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: S # 25 coordinates: [ 0.829835620000000, 0.077570810000000, 0.346733595000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.829835620000000, 0.077570810000000, 0.846733595000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.577570810000000, 0.829835620000000, 0.221733595000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.577570810000000, 0.829835620000000, 0.721733595000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.422429190000000, 0.329835620000000, 0.403266405000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.422429190000000, 0.329835620000000, 0.903266405000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.922429190000000, 0.670164380000000, 0.471733595000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.922429190000000, 0.670164380000000, 0.971733595000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.577570810000000, 0.670164380000000, 0.403266405000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.577570810000000, 0.670164380000000, 0.903266405000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.670164380000000, 0.422429190000000, 0.096733595000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.670164380000000, 0.422429190000000, 0.596733595000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.170164380000000, 0.577570810000000, 0.278266405000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.170164380000000, 0.577570810000000, 0.778266405000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.829835620000000, 0.422429190000000, 0.278266405000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.829835620000000, 0.422429190000000, 0.778266405000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.329835620000000, 0.577570810000000, 0.096733595000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.329835620000000, 0.577570810000000, 0.596733595000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 43 coordinates: [ 0.077570810000000, 0.329835620000000, 0.471733595000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.077570810000000, 0.329835620000000, 0.971733595000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 45 coordinates: [ 0.922429190000000, 0.829835620000000, 0.153266405000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.922429190000000, 0.829835620000000, 0.653266405000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 47 coordinates: [ 0.422429190000000, 0.170164380000000, 0.221733595000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.422429190000000, 0.170164380000000, 0.721733595000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 49 coordinates: [ 0.077570810000000, 0.170164380000000, 0.153266405000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.077570810000000, 0.170164380000000, 0.653266405000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.170164380000000, 0.922429190000000, 0.346733595000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.170164380000000, 0.922429190000000, 0.846733595000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 53 coordinates: [ 0.670164380000000, 0.077570810000000, 0.028266405000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.670164380000000, 0.077570810000000, 0.528266405000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.329835620000000, 0.922429190000000, 0.028266405000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.329835620000000, 0.922429190000000, 0.528266405000000 ] mass: 32.065000 reduced_to: 39born_effective_charge:- # 1 (Nd) - [ 4.019050540000000, -0.000000000000000, -0.352314980000000 ] - [ 0.000000000000000, 4.284806890000000, 0.000000000000000 ] - [ -0.110964160000000, -0.000000000000000, 4.346258820000000 ]- # 2 (Nd) - [ 4.284806890000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.019050540000000, 0.352314980000000 ] - [ -0.000000000000000, 0.110964160000000, 4.346258820000000 ]- # 3 (Nd) - [ 4.019050540000000, -0.000000000000000, 0.352314980000000 ] - [ 0.000000000000000, 4.284806890000000, -0.000000000000000 ] - [ 0.110964160000000, 0.000000000000000, 4.346258820000000 ]- # 4 (Nd) - [ 4.284806890000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.019050540000000, -0.352314980000000 ] - [ 0.000000000000000, -0.110964160000000, 4.346258820000000 ]- # 5 (Pb) - [ 4.308580890000000, -0.172480560000000, 0.000000000000000 ] - [ 0.172480560000000, 4.308580890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.198035330000000 ]- # 6 (Pb) - [ 4.308580890000000, 0.172480560000000, -0.000000000000000 ] - [ -0.172480560000000, 4.308580890000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.198035330000000 ]- # 7 (S) - [ -3.268493530000000, -0.362925130000000, -0.238141280000000 ] - [ -0.172434550000000, -3.037725640000000, -0.142085040000000 ] - [ -0.239893650000000, -0.193260770000000, -3.222638240000000 ]- # 8 (S) - [ -3.037725640000000, -0.172434550000000, -0.142085040000000 ] - [ -0.362925130000000, -3.268493530000001, -0.238141280000000 ] - [ -0.193260770000000, -0.239893650000000, -3.222638240000000 ]- # 9 (S) - [ -3.037725640000000, 0.172434550000000, -0.142085040000000 ] - [ 0.362925130000000, -3.268493530000000, 0.238141280000000 ] - [ -0.193260770000000, 0.239893650000000, -3.222638240000000 ]- # 10 (S) - [ -3.037725640000000, -0.172434550000000, 0.142085040000000 ] - [ -0.362925130000000, -3.268493530000000, 0.238141280000000 ] - [ 0.193260770000000, 0.239893650000000, -3.222638240000000 ]- # 11 (S) - [ -3.037725640000000, 0.172434550000000, 0.142085040000000 ] - [ 0.362925130000000, -3.268493530000000, -0.238141280000000 ] - [ 0.193260770000000, -0.239893650000000, -3.222638240000000 ]- # 12 (S) - [ -3.268493530000000, -0.362925130000000, 0.238141280000000 ] - [ -0.172434550000000, -3.037725640000000, 0.142085040000000 ] - [ 0.239893650000000, 0.193260770000000, -3.222638240000000 ]- # 13 (S) - [ -3.268493530000000, 0.362925130000000, -0.238141280000000 ] - [ 0.172434550000000, -3.037725640000000, 0.142085040000000 ] - [ -0.239893650000000, 0.193260770000000, -3.222638240000000 ]- # 14 (S) - [ -3.268493530000001, 0.362925130000000, 0.238141280000000 ] - [ 0.172434550000000, -3.037725640000000, -0.142085040000000 ] - [ 0.239893650000000, -0.193260770000000, -3.222638240000000 ]dielectric_constant: - [ 10.917180650000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.917180650000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.417400669999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0725636700000000, 0.0000470800000000, 0.0055375900000000 ] - [ -0.0001291800000000, 0.0000173100000000, -0.0002125600000000 ] - [ 0.0100373400000000, -0.0025720500000000, -0.0066685500000000 ] - [ 0.0000870100000000, 0.0002673600000000, 0.0005610200000000 ] - 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