# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e6397ad-613a-48fd-a6ae-259d0e28366a/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 PPbS3 / P2_1/c (14) / materials id 20199](https://mdr.nims.go.jp/datasets/7690217b-9805-4946-9ba7-b0af38569d4c) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.598404050000000, 0.000000000000000, -0.007176820000000 ] # a - [ 0.000000000000000, 7.410838540000000, 0.000000000000000 ] # b - [ -6.319713010000000, 0.000000000000000, 9.251376010000000 ] # c points: - symbol: P # 1 coordinates: [ 0.629689340000000, 0.610258940000000, 0.066471980000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.629689340000000, 0.889741060000000, 0.566471980000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.370310660000000, 0.389741060000000, 0.933528020000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.370310660000000, 0.110258940000000, 0.433528020000000 ] mass: 30.973762 - symbol: S # 5 coordinates: [ 0.217559790000000, 0.194715610000000, 0.538568090000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.597666260000000, 0.195908720000000, 0.943334000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.597666260000000, 0.304091280000000, 0.443334000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.782440210000000, 0.694715610000000, 0.961431910000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.869436590000000, 0.503884920000000, 0.264757690000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.869436590000000, 0.996115080000000, 0.764757690000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.402333740000000, 0.804091280000000, 0.056666000000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.782440210000000, 0.805284390000000, 0.461431910000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.130563410000000, 0.496115080000000, 0.735242310000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.402333740000000, 0.695908720000000, 0.556666000000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.130563410000000, 0.003884920000000, 0.235242310000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.217559790000000, 0.305284390000000, 0.038568090000000 ] mass: 32.065000 - symbol: Pb # 17 coordinates: [ 0.713481840000000, 0.116745280000000, 0.250785840000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.286518160000000, 0.616745280000000, 0.249214160000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.286518160000000, 0.883254720000000, 0.749214160000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.713481840000000, 0.383254720000000, 0.750785840000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.151664483854487, 0.000000000000000, 0.103603616449499 ] # a* - [ 0.000000000000000, 0.134937496560275, 0.000000000000000 ] # b* - [ 0.000117654789930, 0.000000000000000, 0.108172399805703 ] # c*unit_cell: lattice: - [ 6.598404050000000, 0.000000000000000, -0.007176820000000 ] # a - [ 0.000000000000000, 7.410838540000000, 0.000000000000000 ] # b - [ -6.319713010000000, 0.000000000000000, 9.251376010000000 ] # c points: - symbol: P # 1 coordinates: [ 0.629689340000000, 0.610258940000000, 0.066471980000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.629689340000000, 0.889741060000000, 0.566471980000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.370310660000000, 0.389741060000000, 0.933528020000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.370310660000000, 0.110258940000000, 0.433528020000000 ] mass: 30.973762 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.217559790000000, 0.194715610000000, 0.538568090000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.597666260000000, 0.195908720000000, 0.943334000000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.597666260000000, 0.304091280000000, 0.443334000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.782440210000000, 0.694715610000000, 0.961431910000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.869436590000000, 0.503884920000000, 0.264757690000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.869436590000000, 0.996115080000000, 0.764757690000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.402333740000000, 0.804091280000000, 0.056666000000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.782440210000000, 0.805284390000000, 0.461431910000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.130563410000000, 0.496115080000000, 0.735242310000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.402333740000000, 0.695908720000000, 0.556666000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.130563410000000, 0.003884920000000, 0.235242310000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.217559790000000, 0.305284390000000, 0.038568090000000 ] mass: 32.065000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.713481840000000, 0.116745280000000, 0.250785840000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.286518160000000, 0.616745280000000, 0.249214160000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.286518160000000, 0.883254720000000, 0.749214160000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.713481840000000, 0.383254720000000, 0.750785840000000 ] mass: 207.200000 reduced_to: 20supercell: lattice: - [ 13.196808100000000, 0.000000000000000, -0.014353640000000 ] # a - [ 0.000000000000000, 14.821677080000001, 0.000000000000000 ] # b - [ -6.319713010000000, 0.000000000000000, 9.251376010000000 ] # c points: - symbol: P # 1 coordinates: [ 0.314844670000000, 0.305129470000000, 0.066471980000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.814844670000000, 0.305129470000000, 0.066471980000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.314844670000000, 0.805129470000000, 0.066471980000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.814844670000000, 0.805129470000000, 0.066471980000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.314844670000000, 0.444870530000000, 0.566471980000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.814844670000000, 0.444870530000000, 0.566471980000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.314844670000000, 0.944870530000000, 0.566471980000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.814844670000000, 0.944870530000000, 0.566471980000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.185155330000000, 0.194870530000000, 0.933528020000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.685155330000000, 0.194870530000000, 0.933528020000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.185155330000000, 0.694870530000000, 0.933528020000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.685155330000000, 0.694870530000000, 0.933528020000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.185155330000000, 0.055129470000000, 0.433528020000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.685155330000000, 0.055129470000000, 0.433528020000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.185155330000000, 0.555129470000000, 0.433528020000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.685155330000000, 0.555129470000000, 0.433528020000000 ] mass: 30.973762 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.108779895000000, 0.097357805000000, 0.538568090000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.608779895000000, 0.097357805000000, 0.538568090000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.108779895000000, 0.597357805000000, 0.538568090000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.608779895000000, 0.597357805000000, 0.538568090000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.298833130000000, 0.097954360000000, 0.943334000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.798833130000000, 0.097954360000000, 0.943334000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.298833130000000, 0.597954360000000, 0.943334000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.798833130000000, 0.597954360000000, 0.943334000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.298833130000000, 0.152045640000000, 0.443334000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.798833130000000, 0.152045640000000, 0.443334000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.298833130000000, 0.652045640000000, 0.443334000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.798833130000000, 0.652045640000000, 0.443334000000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.391220105000000, 0.347357805000000, 0.961431910000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.891220105000000, 0.347357805000000, 0.961431910000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.391220105000000, 0.847357805000000, 0.961431910000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.891220105000000, 0.847357805000000, 0.961431910000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.434718295000000, 0.251942460000000, 0.264757690000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.934718295000000, 0.251942460000000, 0.264757690000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.434718295000000, 0.751942460000000, 0.264757690000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.934718295000000, 0.751942460000000, 0.264757690000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.434718295000000, 0.498057540000000, 0.764757690000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.934718295000000, 0.498057540000000, 0.764757690000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.434718295000000, 0.998057540000000, 0.764757690000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.934718295000000, 0.998057540000000, 0.764757690000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.201166870000000, 0.402045640000000, 0.056666000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.701166870000000, 0.402045640000000, 0.056666000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.201166870000000, 0.902045640000000, 0.056666000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.701166870000000, 0.902045640000000, 0.056666000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.391220105000000, 0.402642195000000, 0.461431910000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.891220105000000, 0.402642195000000, 0.461431910000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.391220105000000, 0.902642195000000, 0.461431910000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.891220105000000, 0.902642195000000, 0.461431910000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.065281705000000, 0.248057540000000, 0.735242310000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.565281705000000, 0.248057540000000, 0.735242310000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.065281705000000, 0.748057540000000, 0.735242310000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.565281705000000, 0.748057540000000, 0.735242310000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.201166870000000, 0.347954360000000, 0.556666000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.701166870000000, 0.347954360000000, 0.556666000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.201166870000000, 0.847954360000000, 0.556666000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.701166870000000, 0.847954360000000, 0.556666000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.065281705000000, 0.001942460000000, 0.235242310000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.565281705000000, 0.001942460000000, 0.235242310000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.065281705000000, 0.501942460000000, 0.235242310000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.565281705000000, 0.501942460000000, 0.235242310000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.108779895000000, 0.152642195000000, 0.038568090000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.608779895000000, 0.152642195000000, 0.038568090000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.108779895000000, 0.652642195000000, 0.038568090000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.608779895000000, 0.652642195000000, 0.038568090000000 ] mass: 32.065000 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.356740920000000, 0.058372640000000, 0.250785840000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.856740920000000, 0.058372640000000, 0.250785840000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.356740920000000, 0.558372640000000, 0.250785840000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 68 coordinates: [ 0.856740920000000, 0.558372640000000, 0.250785840000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 69 coordinates: [ 0.143259080000000, 0.308372640000000, 0.249214160000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.643259080000000, 0.308372640000000, 0.249214160000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 71 coordinates: [ 0.143259080000000, 0.808372640000000, 0.249214160000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 72 coordinates: [ 0.643259080000000, 0.808372640000000, 0.249214160000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 73 coordinates: [ 0.143259080000000, 0.441627360000000, 0.749214160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.643259080000000, 0.441627360000000, 0.749214160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.143259080000000, 0.941627360000000, 0.749214160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 76 coordinates: [ 0.643259080000000, 0.941627360000000, 0.749214160000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 77 coordinates: [ 0.356740920000000, 0.191627360000000, 0.750785840000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 78 coordinates: [ 0.856740920000000, 0.191627360000000, 0.750785840000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 79 coordinates: [ 0.356740920000000, 0.691627360000000, 0.750785840000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 80 coordinates: [ 0.856740920000000, 0.691627360000000, 0.750785840000000 ] mass: 207.200000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 2.212713580000000, -0.593579050000000, 0.194667170000000 ] - [ -1.081588140000000, 1.814998140000000, -0.810545760000000 ] - [ -0.632752280000000, -0.385447710000000, 2.091895830000000 ]- # 2 (P) - [ 2.212713580000000, 0.593579050000000, 0.194667170000000 ] - [ 1.081588140000000, 1.814998140000000, 0.810545760000000 ] - [ -0.632752280000000, 0.385447710000000, 2.091895830000000 ]- # 3 (P) - [ 2.212713580000000, -0.593579050000000, 0.194667170000000 ] - [ -1.081588140000000, 1.814998140000000, -0.810545760000000 ] - [ -0.632752280000000, -0.385447710000000, 2.091895830000000 ]- # 4 (P) - [ 2.212713580000000, 0.593579050000000, 0.194667170000000 ] - [ 1.081588140000000, 1.814998140000000, 0.810545760000000 ] - [ -0.632752280000000, 0.385447710000000, 2.091895830000000 ]- # 5 (S) - [ -2.350698210000000, -0.393136760000000, -0.208982390000000 ] - [ -0.359801140000000, -1.307552660000000, 0.024500180000000 ] - [ -0.016515290000000, -0.096904920000000, -2.597075160000000 ]- # 6 (S) - [ -1.883194760000000, 0.152201370000000, 0.704457570000000 ] - [ 0.608877300000000, -2.584515850000000, -0.105770380000000 ] - [ 0.856504810000000, -0.202476070000000, -1.931128530000000 ]- # 7 (S) - [ -1.883194760000000, -0.152201370000000, 0.704457570000000 ] - [ -0.608877300000000, -2.584515850000000, 0.105770380000000 ] - [ 0.856504810000000, 0.202476070000000, -1.931128530000001 ]- # 8 (S) - [ -2.350698210000000, 0.393136760000000, -0.208982390000000 ] - [ 0.359801140000000, -1.307552660000000, -0.024500180000000 ] - [ -0.016515290000000, 0.096904920000000, -2.597075160000000 ]- # 9 (S) - [ -2.050244530000000, -0.402165100000000, -0.396321190000000 ] - [ -0.579811250000000, -1.843074980000000, 0.565135880000000 ] - [ -0.280676580000000, 0.494671170000000, -1.913139450000000 ]- # 10 (S) - [ -2.050244530000000, 0.402165100000000, -0.396321190000000 ] - [ 0.579811250000000, -1.843074980000000, -0.565135880000000 ] - [ -0.280676580000000, -0.494671170000000, -1.913139450000001 ]- # 11 (S) - [ -1.883194760000000, 0.152201370000000, 0.704457570000000 ] - [ 0.608877300000000, -2.584515850000000, -0.105770380000000 ] - [ 0.856504810000000, -0.202476070000000, -1.931128530000001 ]- # 12 (S) - [ -2.350698210000000, -0.393136760000000, -0.208982390000000 ] - [ -0.359801140000000, -1.307552660000000, 0.024500180000000 ] - [ -0.016515290000000, -0.096904920000000, -2.597075160000000 ]- # 13 (S) - [ -2.050244530000000, -0.402165100000000, -0.396321190000000 ] - [ -0.579811250000000, -1.843074980000000, 0.565135880000000 ] - [ -0.280676580000000, 0.494671170000000, -1.913139450000001 ]- # 14 (S) - [ -1.883194760000000, -0.152201370000000, 0.704457570000000 ] - [ -0.608877300000000, -2.584515850000000, 0.105770380000000 ] - [ 0.856504810000000, 0.202476070000000, -1.931128530000001 ]- # 15 (S) - [ -2.050244530000000, 0.402165100000000, -0.396321190000000 ] - [ 0.579811250000000, -1.843074980000000, -0.565135880000000 ] - [ -0.280676580000000, -0.494671170000000, -1.913139450000001 ]- # 16 (S) - [ -2.350698210000000, 0.393136760000000, -0.208982390000000 ] - 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