# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3855585a-4fce-4b2a-be7c-b45d8d7c40fa/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 BaBAsO5 / P3_121 (152) / materials id 9784](https://mdr.nims.go.jp/datasets/39cb8303-711a-4521-9048-222927261e93) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.314174600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.657087300000000, 6.334261010000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.324229200000000, 0.145595170000000, 0.977844870000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.854404830000000, 0.178634030000000, 0.311178200000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.821365970000000, 0.675770800000000, 0.644511530000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.585225000000000, 0.149974500000000, 0.682736490000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.850025500000000, 0.435250480000000, 0.016069820000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.564749520000000, 0.414775000000000, 0.349403150000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.178634030000000, 0.854404830000000, 0.688821800000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.145595170000000, 0.324229200000000, 0.022155130000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.675770800000000, 0.821365970000000, 0.355488470000000 ] mass: 15.999400 - symbol: As # 19 coordinates: [ 0.603427520000000, 0.603427520000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.000000000000000, 0.396572480000000, 0.166666670000000 ] mass: 74.921600 - symbol: As # 21 coordinates: [ 0.396572480000000, 0.000000000000000, 0.833333330000000 ] mass: 74.921600 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.389323250000000, 0.666666670000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.389323250000000, 0.000000000000000, 0.333333330000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.610676750000000, 0.610676750000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.136720826981626, 0.078935806278055, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.157871612556111, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140458383152342 ] # c*unit_cell: lattice: - [ 7.314174600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.657087300000000, 6.334261010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.119546570000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.902589340000000, 0.666666670000000 ] mass: 10.811000 reduced_to: 1 - 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symbol: O # 11 coordinates: [ 0.854404830000000, 0.178634030000000, 0.311178200000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.821365970000000, 0.675770800000000, 0.644511530000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.585225000000000, 0.149974500000000, 0.682736490000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.850025500000000, 0.435250480000000, 0.016069820000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.564749520000000, 0.414775000000000, 0.349403150000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.178634030000000, 0.854404830000000, 0.688821800000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.145595170000000, 0.324229200000000, 0.022155130000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.675770800000000, 0.821365970000000, 0.355488470000000 ] mass: 15.999400 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.603427520000000, 0.603427520000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.000000000000000, 0.396572480000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.396572480000000, 0.000000000000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.389323250000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.389323250000000, 0.000000000000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.610676750000000, 0.610676750000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 7.314174600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.657087300000000, 6.334261010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.239093140000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.902589340000000, 0.333333335000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.902589340000000, 0.833333335000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.902589340000000, 0.000000000000000, 0.166666665000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.902589340000000, 0.000000000000000, 0.666666665000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 5 coordinates: [ 0.097410660000000, 0.097410660000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.097410660000000, 0.097410660000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.971606620000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.971606620000000, 0.583333335000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.028393380000000, 0.028393380000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.028393380000000, 0.028393380000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.971606620000000, 0.000000000000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.971606620000000, 0.000000000000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.414775000000000, 0.564749520000000, 0.325298425000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.414775000000000, 0.564749520000000, 0.825298425000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.149974500000000, 0.585225000000000, 0.158631755000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.149974500000000, 0.585225000000000, 0.658631755000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.435250480000000, 0.850025500000000, 0.491965090000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.435250480000000, 0.850025500000000, 0.991965090000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.324229200000000, 0.145595170000000, 0.488922435000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.324229200000000, 0.145595170000000, 0.988922435000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.854404830000000, 0.178634030000000, 0.155589100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.854404830000000, 0.178634030000000, 0.655589100000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.821365970000000, 0.675770800000000, 0.322255765000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.821365970000000, 0.675770800000000, 0.822255765000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.585225000000000, 0.149974500000000, 0.341368245000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.585225000000000, 0.149974500000000, 0.841368245000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.850025500000000, 0.435250480000000, 0.008034910000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.850025500000000, 0.435250480000000, 0.508034910000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.564749520000000, 0.414775000000000, 0.174701575000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.564749520000000, 0.414775000000000, 0.674701575000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.178634030000000, 0.854404830000000, 0.344410900000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.178634030000000, 0.854404830000000, 0.844410900000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.145595170000000, 0.324229200000000, 0.011077565000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.145595170000000, 0.324229200000000, 0.511077565000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.675770800000000, 0.821365970000000, 0.177744235000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.675770800000000, 0.821365970000000, 0.677744235000000 ] mass: 15.999400 reduced_to: 35 - symbol: As # 37 coordinates: [ 0.603427520000000, 0.603427520000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.603427520000000, 0.603427520000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.000000000000000, 0.396572480000000, 0.083333335000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.000000000000000, 0.396572480000000, 0.583333335000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 41 coordinates: [ 0.396572480000000, 0.000000000000000, 0.416666665000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.396572480000000, 0.000000000000000, 0.916666665000000 ] mass: 74.921600 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.000000000000000, 0.389323250000000, 0.333333335000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.000000000000000, 0.389323250000000, 0.833333335000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 45 coordinates: [ 0.389323250000000, 0.000000000000000, 0.166666665000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.389323250000000, 0.000000000000000, 0.666666665000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.610676750000000, 0.610676750000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.610676750000000, 0.610676750000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 47born_effective_charge:- # 1 (B) - [ 2.576333690000000, 0.176320330000000, 0.227278240000000 ] - [ 0.176320330000000, 2.372736500000000, 0.131219150000000 ] - [ 0.377116730000000, 0.217728450000000, 2.748215080000000 ]- # 2 (B) - [ 2.270937912516344, 0.000000004376165, -0.000000002660589 ] - [ 0.000000004302962, 2.678132277483655, -0.262438304608275 ] - [ 0.000000003865752, -0.435456893304322, 2.748215080000000 ]- # 3 (B) - [ 2.576333682483655, -0.176320334266361, -0.227278237339411 ] - [ -0.176320334412766, 2.372736507516344, 0.131219154608275 ] - [ -0.377116733865752, 0.217728443304322, 2.748215080000000 ]- # 4 (O) - [ -1.536357100000000, -0.103589550000000, 0.524290290000000 ] - [ -0.103589550000000, -1.416742200000000, 0.302699140000000 ] - [ 0.559314510000000, 0.322920390000000, -2.523967350000000 ]- # 5 (O) - [ -1.536357106866598, 0.103589545992561, -0.524290289889285 ] - [ 0.103589546078575, -1.416742193133402, 0.302699140191763 ] - [ -0.559314516198031, 0.322920379264696, -2.523967350000000 ]- # 6 (O) - [ -1.356934743133402, 0.000000003942929, -0.000000000110715 ] - [ 0.000000003985936, -1.596164556866598, -0.605398280191763 ] - [ 0.000000006198031, -0.645840769264696, -2.523967350000000 ]- # 7 (O) - [ -2.033021640000000, -0.303924160000000, 0.415201320000000 ] - [ -0.385508980000000, -1.187629870000000, 0.074642000000000 ] - [ 0.310222450000000, 0.068017940000000, -1.747985780000000 ]- # 8 (O) - [ -1.100444505781897, -0.152914679529194, -0.142958791824140 ] - [ -0.234499499466500, -2.120207004218103, -0.396895890879474 ] - [ -0.096205961034687, -0.302669492468478, -1.747985780000000 ]- # 9 (O) - [ -1.697511119218103, 0.579216069289119, -0.272242528175859 ] - [ 0.497631249655769, -1.523140390781897, 0.322253890879474 ] - [ -0.214016488965313, 0.234651552468478, -1.747985780000000 ]- # 10 (O) - [ -2.446346390000000, 0.109307410000000, 0.403990970000000 ] - [ 0.306564760000000, -1.336361250000000, -0.276883120000000 ] - [ 0.557309960000000, -0.230355680000000, -1.589874170000000 ]- # 11 (O) - [ -1.433779603044250, 0.278040947027297, 0.037792330749319 ] - [ 0.475298297097350, -2.348928036955749, 0.488308002992143 ] - [ -0.079161109172549, 0.597822423041900, -1.589874170000000 ]- # 12 (O) - [ -1.793935466955750, -0.683234381836385, -0.441783300749319 ] - [ -0.485977032165421, -1.988772173044250, -0.211424882992143 ] - [ -0.478148850827450, -0.367466743041900, -1.589874170000000 ]- # 13 (O) - [ -1.697511119218103, -0.579216069289119, 0.272242528175859 ] - [ -0.497631249655769, -1.523140390781897, 0.322253890879474 ] - [ 0.214016488965313, 0.234651552468478, -1.747985780000000 ]- # 14 (O) - [ -2.033021640000000, 0.303924160000000, -0.415201320000000 ] - [ 0.385508980000000, -1.187629870000000, 0.074642000000000 ] - [ -0.310222450000000, 0.068017940000000, -1.747985780000000 ]- # 15 (O) - [ -1.100444505781897, 0.152914679529194, 0.142958791824140 ] - [ 0.234499499466500, -2.120207004218103, -0.396895890879474 ] - [ 0.096205961034687, -0.302669492468478, -1.747985780000000 ]- # 16 (O) - [ -2.446346390000000, -0.109307410000000, -0.403990970000000 ] - [ -0.306564760000000, -1.336361250000000, -0.276883120000000 ] - [ -0.557309960000000, -0.230355680000000, -1.589874170000000 ]- # 17 (O) - [ -1.793935466955750, 0.683234381836385, 0.441783300749319 ] - [ 0.485977032165421, -1.988772173044250, -0.211424882992143 ] - [ 0.478148850827450, -0.367466743041900, -1.589874170000000 ]- # 18 (O) - [ -1.433779603044250, -0.278040947027297, -0.037792330749319 ] - [ -0.475298297097350, -2.348928036955749, 0.488308002992143 ] - [ 0.079161109172549, 0.597822423041900, -1.589874170000000 ]- # 19 (As) - [ 3.103194590000000, 0.281739660000000, -0.090931320000000 ] - [ 0.281739660000000, 3.428519530000000, 0.052499220000000 ] - [ 0.023239840000000, -0.013417530000000, 3.610514040000000 ]- # 20 (As) - [ 3.103194592186410, -0.281739661145355, 0.090931318189430 ] - [ -0.281739661379293, 3.428519527813590, 0.052499223135999 ] - [ -0.023239841838452, -0.013417526815708, 3.610514040000000 ]- # 21 (As) - [ 3.591181997813591, 0.000000001320808, 0.000000001810570 ] - [ 0.000000001203840, 2.940532122186410, -0.104998443135999 ] - [ 0.000000001838452, 0.026835056815708, 3.610514040000000 ]- # 22 (Ba) - [ 2.840545830000000, 0.174987670000000, -0.079102880000000 ] - [ 0.174987670000000, 2.638487470000000, -0.045670070000000 ] - [ -0.309305160000000, -0.178577410000000, 2.840958130000000 ]- # 23 (Ba) - [ 2.537458292430952, 0.000000001439835, -0.000000000804403 ] - [ 0.000000001367186, 2.941575007569048, 0.091340138606733 ] - [ 0.000000006365867, 0.357154831026006, 2.840958130000000 ]- # 24 (Ba) - [ 2.840545827569048, -0.174987671330862, 0.079102880804403 ] - [ -0.174987671476160, 2.638487472430952, -0.045670068606732 ] - [ 0.309305153634133, -0.178577421026006, 2.840958130000000 ]dielectric_constant: - [ 3.097320370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.097320370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.217822510000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2481481100000000, 0.0130706000000000, -0.0013214500000000 ] - [ -0.0010299200000000, 0.0015149400000000, 0.0007877400000000 ] - [ 0.0098586800000000, -0.0051915100000000, 0.0137279500000000 ] - [ 0.0032596900000000, -0.0002579800000000, -0.0008190600000000 ] - [ -0.0016316300000000, -0.0025754700000000, 0.0025025200000000 ] - [ -0.0151887200000000, -0.0091180800000000, -0.0106902000000000 ] - [ 0.0007266400000000, -0.0003861600000000, -0.0065243200000000 ] - [ 0.0006225800000000, 0.0002940500000000, 0.0064699100000000 ] - [ 0.0442340900000000, -0.0007080700000000, 0.0118736100000000 ] - [ 0.0000721200000000, 0.0001294700000000, 0.0002219400000000 ] - [ 0.0626366000000000, -0.0133285000000000, -0.0287518500000000 ] - [ 0.0000966900000000, -0.0000440900000000, -0.0014263700000000 ] - 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