# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/583eba8e-013e-4b48-bb55-060df921e1c2/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 Ga2Ge4Pb3O14 / P321 (150) / materials id 636461](https://mdr.nims.go.jp/datasets/46dace96-5db9-4694-a36d-6a6d4af13862) ## 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: - [ 8.399640330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.199820160000000, 7.274301900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.954984530000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.993120120000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.006879880000000 ] mass: 69.723000 - symbol: Ge # 3 coordinates: [ 0.243171910000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 - symbol: Ge # 5 coordinates: [ 0.000000000000000, 0.243171910000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ge # 6 coordinates: [ 0.756828090000000, 0.756828090000000, 0.000000000000000 ] mass: 72.640000 - symbol: Pb # 7 coordinates: [ 0.571026570000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.571026570000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.428973430000000, 0.428973430000000, 0.500000000000000 ] mass: 207.200000 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.352310920000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.551986570000000, 0.710475350000000, 0.168688200000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.289524650000000, 0.841511220000000, 0.168688200000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.791873690000000, 0.912949450000000, 0.733490990000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.121075770000000, 0.208126310000000, 0.733490990000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.841511220000000, 0.289524650000000, 0.831311800000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.878924230000000, 0.087050550000000, 0.266509010000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.448013430000000, 0.158488780000000, 0.831311800000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.710475350000000, 0.551986570000000, 0.831311800000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.087050550000000, 0.878924230000000, 0.733490990000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.912949450000000, 0.791873690000000, 0.266509010000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.158488780000000, 0.448013430000000, 0.168688200000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.647689080000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.208126310000000, 0.121075770000000, 0.266509010000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.119052716629832, 0.068735117991836, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.137470236147334, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.201816977216678 ] # c*unit_cell: lattice: - [ 8.399640330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.199820160000000, 7.274301900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.954984530000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.993120120000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.006879880000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.243171910000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.000000000000000, 0.243171910000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.756828090000000, 0.756828090000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.571026570000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.571026570000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.428973430000000, 0.428973430000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.352310920000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.551986570000000, 0.710475350000000, 0.168688200000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.289524650000000, 0.841511220000000, 0.168688200000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.791873690000000, 0.912949450000000, 0.733490990000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.121075770000000, 0.208126310000000, 0.733490990000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.841511220000000, 0.289524650000000, 0.831311800000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.878924230000000, 0.087050550000000, 0.266509010000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.448013430000000, 0.158488780000000, 0.831311800000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.710475350000000, 0.551986570000000, 0.831311800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.087050550000000, 0.878924230000000, 0.733490990000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.912949450000000, 0.791873690000000, 0.266509010000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.158488780000000, 0.448013430000000, 0.168688200000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.647689080000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.208126310000000, 0.121075770000000, 0.266509010000000 ] mass: 15.999400 reduced_to: 23supercell: lattice: - [ 8.399640330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.199820160000000, 7.274301900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.909969060000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.496560060000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.996560060000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.003439940000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.503439940000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ge # 5 coordinates: [ 0.243171910000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.243171910000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 9 coordinates: [ 0.000000000000000, 0.243171910000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.000000000000000, 0.243171910000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 11 coordinates: [ 0.756828090000000, 0.756828090000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.756828090000000, 0.756828090000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 11 - symbol: Pb # 13 coordinates: [ 0.571026570000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.571026570000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.571026570000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.000000000000000, 0.571026570000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 17 coordinates: [ 0.428973430000000, 0.428973430000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.428973430000000, 0.428973430000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.176155460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.676155460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.551986570000000, 0.710475350000000, 0.084344100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.551986570000000, 0.710475350000000, 0.584344100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.289524650000000, 0.841511220000000, 0.084344100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.289524650000000, 0.841511220000000, 0.584344100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.791873690000000, 0.912949450000000, 0.366745495000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.791873690000000, 0.912949450000000, 0.866745495000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.121075770000000, 0.208126310000000, 0.366745495000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.121075770000000, 0.208126310000000, 0.866745495000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.841511220000000, 0.289524650000000, 0.415655900000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.841511220000000, 0.289524650000000, 0.915655900000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.878924230000000, 0.087050550000000, 0.133254505000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.878924230000000, 0.087050550000000, 0.633254505000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.448013430000000, 0.158488780000000, 0.415655900000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.448013430000000, 0.158488780000000, 0.915655900000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.710475350000000, 0.551986570000000, 0.415655900000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.710475350000000, 0.551986570000000, 0.915655900000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.087050550000000, 0.878924230000000, 0.366745495000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.087050550000000, 0.878924230000000, 0.866745495000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.912949450000000, 0.791873690000000, 0.133254505000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.912949450000000, 0.791873690000000, 0.633254505000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.158488780000000, 0.448013430000000, 0.084344100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.158488780000000, 0.448013430000000, 0.584344100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.323844540000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.823844540000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.208126310000000, 0.121075770000000, 0.133254505000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.208126310000000, 0.121075770000000, 0.633254505000000 ] mass: 15.999400 reduced_to: 45born_effective_charge:- # 1 (Ga) - [ 2.570959950000000, -0.101464920000000, 0.000000000000000 ] - [ 0.101464920000000, 2.570959950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.157304440000000 ]- # 2 (Ga) - [ 2.570959950136731, 0.101464919763176, 0.000000000000000 ] - [ -0.101464920236824, 2.570959949863270, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.157304440000000 ]- # 3 (Ge) - [ 3.889789790000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.463164190000000, -0.187593320000000 ] - [ -0.000000000000000, -0.043328160000000, 3.819621160000000 ]- # 4 (Ge) - [ 3.839268850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.839268850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.481070010000000 ]- # 5 (Ge) - [ 3.569820590000000, -0.184734303758178, 0.162460580511941 ] - [ -0.184734303746600, 3.783133390000000, 0.093796659888333 ] - [ 0.037523287302733, 0.021664080025792, 3.819621160000000 ]- # 6 (Ge) - [ 3.569820590000000, 0.184734303318316, -0.162460580511941 ] - [ 0.184734304186463, 3.783133390000000, 0.093796660111667 ] - [ -0.037523287302733, 0.021664079974208, 3.819621160000000 ]- # 7 (Pb) - [ 3.452781800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.237619410000000, 0.011551880000000 ] - [ 0.000000000000000, 0.120183550000000, 2.587445680000000 ]- # 8 (Pb) - [ 4.041410007500000, 0.339844654063381, -0.010004221529873 ] - [ 0.339844654042082, 3.648991202500000, -0.005775939993124 ] - [ -0.104082007537648, -0.060091775071541, 2.587445680000000 ]- # 9 (Pb) - [ 4.041410007500000, -0.339844653254193, 0.010004221529873 ] - [ -0.339844654851271, 3.648991202500000, -0.005775940006876 ] - [ 0.104082007537648, -0.060091774928459, 2.587445680000000 ]- # 10 (O) - [ -2.542054530000000, -0.005757900000000, 0.000000000000000 ] - [ 0.005757900000000, -2.542054530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.096155660000000 ]- # 11 (O) - [ -2.655119420000000, -0.223786150000000, 0.181329840000000 ] - [ -0.103022450000000, -1.919764980000000, 0.223201830000000 ] - [ 0.143630510000000, 0.253669290000000, -1.986659310000000 ]- # 12 (O) - [ -2.245115865010485, 0.339738112610472, -0.283963374835045 ] - [ 0.460501813353304, -2.329768534989515, 0.045435333219067 ] - [ -0.291499304469120, -0.002446974876674, -1.986659310000000 ]- # 13 (O) - [ -2.191551280000000, -0.038581770000000, -0.054202910000000 ] - [ 0.011581300000000, -2.054268490000000, 0.731872560000000 ] - [ -0.101470020000000, 0.660848170000000, -2.317435370000000 ]- # 14 (O) - [ -2.076897641033621, -0.077776609138419, 0.660921683525767 ] - [ -0.027613539386902, -2.168922128966379, -0.318995183362202 ] - [ 0.623046313988277, -0.242548469665971, -2.317435370000000 ]- # 15 (O) - [ -2.655119419692361, 0.223786150000000, -0.181329840000000 ] - [ 0.103022451010894, -1.919764980307640, 0.223201830249275 ] - [ -0.143630509651280, 0.253669290000000, -1.986659310000000 ]- # 16 (O) - [ -2.191551279946962, 0.038581770000000, 0.054202910000000 ] - [ -0.011581299811277, -2.054268490053039, 0.731872559925487 ] - [ 0.101470020908470, 0.660848170000000, -2.317435370000000 ]- # 17 (O) - [ -2.245115865477525, -0.339738112610472, 0.283963374835045 ] - [ -0.460501813469676, -2.329768534522475, 0.045435332828701 ] - [ 0.291499304465756, -0.002446974876674, -1.986659310000000 ]- # 18 (O) - [ -1.962091314705604, 0.297097512210570, -0.102633534835045 ] - [ 0.176333812438720, -2.612793085294395, -0.268637163077976 ] - [ -0.147868794814476, -0.251222315123326, -1.986659310000000 ]- # 19 (O) - [ -2.100280734018098, 0.041113774320236, -0.606718773525767 ] - [ 0.091276844379531, -2.145539035981902, -0.412877376637798 ] - [ -0.521576293988277, -0.418299700334029, -2.317435370000000 ]- # 20 (O) - [ -2.076897640926701, 0.077776609138419, -0.660921683525767 ] - [ 0.027613539260396, -2.168922129073299, -0.318995182453631 ] - [ -0.623046314321709, -0.242548469665971, -2.317435370000000 ]- # 21 (O) - [ -1.962091315114025, -0.297097512210570, 0.102633534835045 ] - [ -0.176333813333241, -2.612793084885975, -0.268637163219067 ] - [ 0.147868794469120, -0.251222315123326, -1.986659310000000 ]- # 22 (O) - [ -2.542054529992241, 0.005757899986561, 0.000000000000000 ] - [ -0.005757900013439, -2.542054530007759, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.096155660000000 ]- # 23 (O) - [ -2.100280734074618, -0.041113774320236, 0.606718773525767 ] - [ -0.091276844441747, -2.145539035925382, -0.412877377471856 ] - [ 0.521576293413239, -0.418299700334029, -2.317435370000000 ]dielectric_constant: - [ 4.787825380000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.787825390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.541953120000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1842565800000000, 0.0013235900000000, 0.0027627200000000 ] - [ 0.0001438200000000, 0.0000004400000000, 0.0001478300000000 ] - [ 0.0012327600000000, -0.0002156500000000, -0.0001375800000000 ] - [ 0.0020013100000000, 0.0057383200000000, -0.0001521300000000 ] - [ -0.0010986200000000, 0.0007900300000000, 0.0002225300000000 ] - [ 0.0168023400000000, 0.0170705700000000, -0.0058938600000000 ] - [ 0.0032157600000000, -0.0031097200000000, 0.0000116700000000 ] - [ 0.0064593400000000, -0.0009254700000000, 0.0000150200000000 ] - [ 0.0004754000000000, 0.0000659500000000, -0.0003878600000000 ] - [ 0.0377331200000000, -0.0095160400000000, 0.0088992000000000 ] - [ -0.0008786000000000, -0.0008442500000000, 0.0001832600000000 ] - [ 0.0042383100000000, -0.0140795200000000, -0.0031666500000000 ] - [ -0.0098533800000000, -0.0049009800000000, -0.0011858200000000 ] - [ -0.0030004100000000, -0.0023600000000000, 0.0011748000000000 ] - [ -0.0013713400000000, 0.0132877400000000, -0.0088835200000000 ] - [ 0.0000215200000000, 0.0045629300000000, 0.0052931700000000 ] - [ 0.0097570000000000, -0.0038164400000000, 0.0100411400000000 ] - [ 0.0041283300000000, -0.0021811300000000, -0.0064397200000000 ] - [ 0.0031575900000000, 0.0002511700000000, -0.0001055800000000 ] - [ 0.0099934700000000, 0.0001275100000000, -0.0006990300000000 ] - [ 0.0003301300000000, 0.0011046800000000, -0.0012848900000000 ] - [ -0.0024776700000000, 0.0014958200000000, 0.0008650400000000 ] - 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