# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f5505c5-3332-4f10-908c-b7515c6362ed/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 Ta6Pb4O19 / Imma (74) / materials id 863066](https://mdr.nims.go.jp/datasets/94990019-633e-4d5f-9436-502523a1b103) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Imma" number: 74 Hall_symbol: "-I 2b 2"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, 1 ]primitive_cell: lattice: - [ -11.172955030000001, 3.714219335000000, 5.272457210000000 ] # a - [ 11.172955030000001, -3.714219335000000, 5.272457210000000 ] # b - [ 11.172955030000001, 3.714219335000000, -5.272457210000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.497972960000000, 0.663367570000000, 0.665394610000000 ] mass: 180.947880 - symbol: Ta # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 3 coordinates: [ 0.000000000000000, 0.831795420000000, 0.831795420000000 ] mass: 180.947880 - symbol: Ta # 4 coordinates: [ 0.000000000000000, 0.168204580000000, 0.168204580000000 ] mass: 180.947880 - symbol: Ta # 5 coordinates: [ 0.500000000000000, 0.831795420000000, 0.331795420000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.500000000000000, 0.168204580000000, 0.668204580000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.502027040000000, 0.167421650000000, 0.165394610000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.502027040000000, 0.336632430000000, 0.334605390000000 ] mass: 180.947880 - symbol: Ta # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 12 coordinates: [ 0.497972960000000, 0.832578350000000, 0.834605390000000 ] mass: 180.947880 - symbol: Pb # 13 coordinates: [ 0.983145210000000, 0.649080630000000, 0.165935420000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.016854790000000, 0.350919370000000, 0.834064580000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.016854790000000, 0.182790210000000, 0.665935420000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.983145210000000, 0.817209790000000, 0.334064580000000 ] mass: 207.200000 - symbol: O # 21 coordinates: [ 0.575555260000000, 0.358261990000000, 0.675316750000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.182945240000000, 0.358261990000000, 0.282706730000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.444958300000000, 0.528654860000000, 0.583696560000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.091516740000000, 0.841516740000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.817054760000000, 0.641738010000000, 0.717293270000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.434071700000000, 0.773525640000000, 0.454358200000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.424444740000000, 0.641738010000000, 0.324683250000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.819167440000000, 0.773525640000000, 0.839453940000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.184157220000000, 0.764599730000000, 0.080442510000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.815842780000000, 0.896285290000000, 0.580442510000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.815842780000000, 0.235400270000000, 0.919557490000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.565928300000000, 0.226474360000000, 0.545641800000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.180832560000000, 0.020286500000000, 0.954358200000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.575555260000000, 0.900238510000000, 0.217293270000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.182945240000000, 0.900238510000000, 0.824683250000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.565928300000000, 0.020286500000000, 0.339453940000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.908483260000000, 0.158483260000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.180832560000000, 0.226474360000000, 0.160546060000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.429085100000000, 0.179085100000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.555041700000000, 0.138738260000000, 0.083696560000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.555041700000000, 0.471345140000000, 0.416303440000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.813577430000000, 0.310754880000000, 0.380203290000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.813577430000000, 0.433374140000000, 0.502822550000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.430551590000000, 0.310754880000000, 0.997177450000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.424444740000000, 0.099761490000000, 0.782706730000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.817054760000000, 0.099761490000000, 0.175316750000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.430551590000000, 0.433374140000000, 0.119796710000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.184146940000000, 0.434146940000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.815853060000000, 0.565853060000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.186422570000000, 0.689245120000000, 0.619796710000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.569448410000000, 0.689245120000000, 0.002822550000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.186422570000000, 0.566625860000000, 0.497177450000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.569448410000000, 0.566625860000000, 0.880203290000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.444958300000000, 0.861261740000000, 0.916303440000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.570914900000000, 0.820914900000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.819167440000000, 0.979713500000000, 0.045641800000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.434071700000000, 0.979713500000000, 0.660546060000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.184157220000000, 0.103714710000000, 0.419557490000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.134617790416516, 0.094832443410195 ] # a* - [ 0.044750918504323, 0.000000000000000, 0.094832443410195 ] # b* - [ 0.044750918504323, 0.134617790416516, 0.000000000000000 ] # c*unit_cell: lattice: - [ 22.345910060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.428438670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.544914420000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.415394610000000, 0.250000000000000, 0.247972960000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 3 coordinates: [ 0.331795420000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.168204580000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.331795420000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.168204580000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.415394610000000, 0.750000000000000, 0.752027040000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.584605390000000, 0.750000000000000, 0.752027040000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.584605390000000, 0.250000000000000, 0.247972960000000 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.915394610000000, 0.750000000000000, 0.747972960000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 15 coordinates: [ 0.831795420000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 16 coordinates: [ 0.668204580000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 17 coordinates: [ 0.831795420000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 18 coordinates: [ 0.668204580000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 19 coordinates: [ 0.915394610000000, 0.250000000000000, 0.252027040000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 20 coordinates: [ 0.084605390000000, 0.250000000000000, 0.252027040000000 ] mass: 180.947880 reduced_to: 8 - symbol: Ta # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 24 coordinates: [ 0.084605390000000, 0.750000000000000, 0.747972960000000 ] mass: 180.947880 reduced_to: 12 - symbol: Pb # 25 coordinates: [ 0.415935420000000, 0.750000000000000, 0.233145210000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 29 coordinates: [ 0.584064580000000, 0.250000000000000, 0.766854790000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.415935420000000, 0.250000000000000, 0.766854790000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.584064580000000, 0.750000000000000, 0.233145210000000 ] mass: 207.200000 reduced_to: 32 - symbol: Pb # 33 coordinates: [ 0.915935420000000, 0.250000000000000, 0.733145210000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 28 - symbol: Pb # 37 coordinates: [ 0.084064580000000, 0.750000000000000, 0.266854790000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 38 coordinates: [ 0.915935420000000, 0.750000000000000, 0.266854790000000 ] mass: 207.200000 reduced_to: 30 - symbol: Pb # 39 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 40 coordinates: [ 0.084064580000000, 0.250000000000000, 0.733145210000000 ] mass: 207.200000 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.229011740000000, 0.446305010000000, 0.129250250000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 87 coordinates: [ 0.830442510000000, 0.250000000000000, 0.934157220000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 88 coordinates: [ 0.830442510000000, 0.750000000000000, 0.065842780000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 89 coordinates: [ 0.669557490000000, 0.250000000000000, 0.565842780000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 90 coordinates: [ 0.103093930000000, 0.442547870000000, 0.123380430000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 91 coordinates: [ 0.896906070000000, 0.057452130000000, 0.123380430000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 92 coordinates: [ 0.770988260000000, 0.446305010000000, 0.129250250000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 93 coordinates: [ 0.770988260000000, 0.053694990000000, 0.129250250000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 94 coordinates: [ 0.896906070000000, 0.442547870000000, 0.123380430000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.158483260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 96 coordinates: [ 0.103093930000000, 0.057452130000000, 0.123380430000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.179085100000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 98 coordinates: [ 0.833696560000000, 0.250000000000000, 0.305041700000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 99 coordinates: [ 0.166303440000000, 0.250000000000000, 0.305041700000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 100 coordinates: [ 0.938690370000000, 0.441512920000000, 0.372064510000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 101 coordinates: [ 0.061309630000000, 0.441512920000000, 0.372064510000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 102 coordinates: [ 0.938690370000000, 0.058487080000000, 0.372064510000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 103 coordinates: [ 0.729011740000000, 0.053694990000000, 0.370749750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 104 coordinates: [ 0.729011740000000, 0.446305010000000, 0.370749750000000 ] mass: 15.999400 reduced_to: 66 - 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