# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d9f0e90-219d-4c14-8e7d-574ef40f8e9c/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 Ba3Ga2(Ge2O7)2 / P321 (150) / materials id 554139](https://mdr.nims.go.jp/datasets/5712da0e-4581-4cfb-922b-05233cb8d9e5) ## 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: - [ 8.597206650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.298603320000000, 7.445399370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.027071240000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.571734130000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.571734130000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.428265870000000, 0.428265870000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ga # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500719010000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499280990000000 ] mass: 69.723000 - symbol: Ge # 6 coordinates: [ 0.756737080000000, 0.756737080000000, 0.500000000000000 ] mass: 72.640000 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.243262920000000, 0.500000000000000 ] mass: 72.640000 - symbol: Ge # 8 coordinates: [ 0.243262920000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 - symbol: Ge # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: O # 10 coordinates: [ 0.164394730000000, 0.446898460000000, 0.651710630000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.717496270000000, 0.553101540000000, 0.348289370000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.147946430000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.109942930000000, 0.205233240000000, 0.230170420000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.095290300000000, 0.890057070000000, 0.230170420000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.890057070000000, 0.095290300000000, 0.769829580000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.282503730000000, 0.835605270000000, 0.651710630000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.553101540000000, 0.717496270000000, 0.651710630000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.852053570000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.446898460000000, 0.164394730000000, 0.348289370000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.904709700000000, 0.794766760000000, 0.769829580000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.835605270000000, 0.282503730000000, 0.348289370000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.205233240000000, 0.109942930000000, 0.769829580000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.794766760000000, 0.904709700000000, 0.230170420000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.116316850427226, 0.067155564741508, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.134311129639242, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.198922981644477 ] # c*unit_cell: lattice: - [ 8.597206650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.298603320000000, 7.445399370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.027071240000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.571734130000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.571734130000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.428265870000000, 0.428265870000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500719010000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499280990000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.756737080000000, 0.756737080000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.243262920000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.243262920000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.164394730000000, 0.446898460000000, 0.651710630000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.717496270000000, 0.553101540000000, 0.348289370000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.147946430000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.109942930000000, 0.205233240000000, 0.230170420000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.095290300000000, 0.890057070000000, 0.230170420000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.890057070000000, 0.095290300000000, 0.769829580000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.282503730000000, 0.835605270000000, 0.651710630000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.553101540000000, 0.717496270000000, 0.651710630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.852053570000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.446898460000000, 0.164394730000000, 0.348289370000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.904709700000000, 0.794766760000000, 0.769829580000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.835605270000000, 0.282503730000000, 0.348289370000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.205233240000000, 0.109942930000000, 0.769829580000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.794766760000000, 0.904709700000000, 0.230170420000000 ] mass: 15.999400 reduced_to: 23supercell: lattice: - [ 8.597206650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.298603320000000, 7.445399370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.054142479999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.571734130000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.571734130000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.571734130000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.571734130000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.428265870000000, 0.428265870000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.428265870000000, 0.428265870000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250359505000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750359505000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249640495000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749640495000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ge # 11 coordinates: [ 0.756737080000000, 0.756737080000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.756737080000000, 0.756737080000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 13 coordinates: [ 0.000000000000000, 0.243262920000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.000000000000000, 0.243262920000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 15 coordinates: [ 0.243262920000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.243262920000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.164394730000000, 0.446898460000000, 0.325855315000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.164394730000000, 0.446898460000000, 0.825855315000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.717496270000000, 0.553101540000000, 0.174144685000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.717496270000000, 0.553101540000000, 0.674144685000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.073973215000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.573973215000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.109942930000000, 0.205233240000000, 0.115085210000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.109942930000000, 0.205233240000000, 0.615085210000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.095290300000000, 0.890057070000000, 0.115085210000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.095290300000000, 0.890057070000000, 0.615085210000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.890057070000000, 0.095290300000000, 0.384914790000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.890057070000000, 0.095290300000000, 0.884914790000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.282503730000000, 0.835605270000000, 0.325855315000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.282503730000000, 0.835605270000000, 0.825855315000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.553101540000000, 0.717496270000000, 0.325855315000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.553101540000000, 0.717496270000000, 0.825855315000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.426026785000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.926026785000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.446898460000000, 0.164394730000000, 0.174144685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.446898460000000, 0.164394730000000, 0.674144685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.904709700000000, 0.794766760000000, 0.384914790000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.904709700000000, 0.794766760000000, 0.884914790000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.835605270000000, 0.282503730000000, 0.174144685000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.835605270000000, 0.282503730000000, 0.674144685000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.205233240000000, 0.109942930000000, 0.384914790000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.205233240000000, 0.109942930000000, 0.884914790000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.794766760000000, 0.904709700000000, 0.115085210000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.794766760000000, 0.904709700000000, 0.615085210000000 ] mass: 15.999400 reduced_to: 45born_effective_charge:- # 1 (Ba) - [ 2.939497690000000, 0.104571720000000, 0.031132370000000 ] - [ 0.104571720000000, 2.818748670000000, 0.017974280000000 ] - [ 0.020168410000000, 0.011644240000000, 2.410749860000000 ]- # 2 (Ba) - [ 2.758374158962567, -0.000000000854243, -0.000000001867265 ] - [ -0.000000000343681, 2.999872201037434, -0.035948563276012 ] - [ 0.000000002623145, -0.023288475429491, 2.410749860000000 ]- # 3 (Ba) - [ 2.939497691037433, -0.104571719668330, -0.031132368132735 ] - [ -0.104571719133745, 2.818748668962567, 0.017974283276012 ] - [ -0.020168412623145, 0.011644235429491, 2.410749860000000 ]- # 4 (Ga) - [ 2.768200030000000, -0.023936990000000, 0.000000000000000 ] - [ 0.023936990000000, 2.768200030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.643411240000000 ]- # 5 (Ga) - [ 2.768200029981544, 0.023936990031967, 0.000000000000000 ] - [ -0.023936989968033, 2.768200030018456, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.643411240000000 ]- # 6 (Ge) - [ 3.426510710000000, 0.164350970000000, -0.345803820000000 ] - [ 0.164350970000000, 3.616286860000000, 0.199649930000000 ] - [ 0.279302780000000, -0.161255540000000, 3.290558130000000 ]- # 7 (Ge) - [ 3.426510707343386, -0.164350968886296, 0.345803821263646 ] - [ -0.164350968046110, 3.616286862656615, 0.199649927346848 ] - [ -0.279302784124936, -0.161255533230536, 3.290558130000000 ]- # 8 (Ge) - [ 3.711174937656614, -0.000000001552675, -0.000000001263646 ] - [ -0.000000001514918, 3.331622632343386, -0.399299857346848 ] - [ 0.000000004124936, 0.322511073230535, 3.290558130000000 ]- # 9 (Ge) - [ 3.661150910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.661150910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.989657900000000 ]- # 10 (O) - [ -1.631716220000000, -0.387255230000000, -0.013757010000000 ] - [ -0.384637540000000, -2.738692250000000, -0.140802940000000 ] - [ 0.058761850000000, -0.053733750000000, -1.633691330000000 ]- # 11 (O) - [ -1.631716219479873, 0.387255230000000, 0.013757010000000 ] - [ 0.384637538513208, -2.738692250520127, -0.140802940018477 ] - [ -0.058761850072170, -0.053733750000000, -1.633691330000000 ]- # 12 (O) - [ -2.009685450000000, 0.006349070000000, 0.000000000000000 ] - [ -0.006349080000000, -2.009685450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.062849770000000 ]- # 13 (O) - [ -1.793540770000000, 0.097767340000000, 0.504714570000000 ] - [ 0.104909710000000, -1.962632750000000, -0.476173990000000 ] - [ 0.506703440000000, -0.334414480000000, -2.242092800000000 ]- # 14 (O) - [ -2.008121492039594, 0.018978527378538, -0.664736057194898 ] - [ 0.026120897868134, -1.748052027960406, -0.199008643444580 ] - [ -0.542963154997920, -0.271610811980280, -2.242092800000000 ]- # 15 (O) - [ -1.832598017796408, 0.127459422951105, -0.160021487194898 ] - [ 0.120317052200758, -1.923575502203592, 0.675182633659507 ] - [ -0.036259714183961, 0.606025291980280, -2.242092800000000 ]- # 16 (O) - [ -2.127708868593998, 0.670999030197875, -0.115060418131379 ] - [ 0.673616718159074, -2.242699601406002, 0.082315390206779 ] - [ -0.075915717515304, -0.024022379969660, -1.633691330000000 ]- # 17 (O) - [ -2.796187616408639, -0.287670334838227, 0.128817428131379 ] - [ -0.285052643528758, -1.574220853591361, 0.058487549793221 ] - [ 0.017153867515304, 0.077756129969660, -1.633691330000000 ]- # 18 (O) - [ -2.009685445664978, -0.006349077508479, 0.000000000000000 ] - [ 0.006349072491521, -2.009685454335022, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.062849770000000 ]- # 19 (O) - [ -2.127708869495224, -0.670999030197875, 0.115060418131379 ] - [ -0.673616718313520, -2.242699600504776, 0.082315390052240 ] - [ 0.075915717483039, -0.024022379969660, -1.633691330000000 ]- # 20 (O) - [ -1.793540770131312, -0.097767340000000, -0.504714570000000 ] - [ -0.104909710227109, -1.962632749868688, -0.476173989322112 ] - [ -0.506703440449156, -0.334414480000000, -2.242092800000000 ]- # 21 (O) - [ -2.796187616022266, 0.287670334838227, -0.128817428131379 ] - [ 0.285052645169996, -1.574220853977734, 0.058487549966237 ] - [ -0.017153867410869, 0.077756129969660, -1.633691330000000 ]- # 22 (O) - [ -2.008121492065085, -0.018978527378538, 0.664736057194898 ] - [ -0.026120897518831, -1.748052027934915, -0.199008644337395 ] - [ 0.542963154633116, -0.271610811980280, -2.242092800000000 ]- # 23 (O) - [ -1.832598017967600, -0.127459422951105, 0.160021487194898 ] - [ -0.120317052322951, -1.923575502032400, 0.675182633444580 ] - [ 0.036259714997920, 0.606025291980280, -2.242092800000000 ]dielectric_constant: - [ 3.709600310000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.709600310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.690945020000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0760570000000000, -0.0025211300000000, -0.0033351300000000 ] - [ -0.0033393800000000, -0.0002827600000000, 0.0000777600000000 ] - [ 0.0030060500000000, 0.0103016000000000, -0.0011444300000000 ] - [ 0.0005720600000000, 0.0016175900000000, 0.0002451500000000 ] - [ 0.0172798300000000, -0.0020608800000000, -0.0007416900000000 ] - [ 0.0028804100000000, -0.0002870600000000, 0.0000655400000000 ] - [ -0.0000521200000000, 0.0083108600000000, -0.0067662000000000 ] - [ 0.0011308600000000, 0.0054721700000000, 0.0112026700000000 ] - [ 0.0062141700000000, 0.0028319200000000, 0.0148700200000000 ] - [ 0.0084909800000000, 0.0049531600000000, -0.0090476700000000 ] - [ 0.0073759000000000, -0.0071500300000000, -0.0065972200000000 ] - [ 0.0094122000000000, -0.0029377900000000, 0.0059577100000000 ] - [ -0.0037420600000000, -0.0067767600000000, 0.0027423400000000 ] - [ -0.0045488500000000, -0.0099003800000000, -0.0056615500000000 ] - [ -0.0024755100000000, 0.0021799100000000, -0.0021021100000000 ] - [ -0.0045859300000000, 0.0036525100000000, -0.0014217300000000 ] - [ 0.0017856700000000, -0.0145788700000000, -0.0035122800000000 ] - [ -0.0005921900000000, -0.0027220800000000, -0.0003067600000000 ] - [ 0.0008085600000000, 0.0032822800000000, -0.0032686700000000 ] - [ 0.0066822400000000, 0.0008580600000000, -0.0018771800000000 ] - [ -0.0006268300000000, 0.0005963400000000, 0.0024636500000000 ] - 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