# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/adb3c9bf-3efe-4535-a313-73c16b968779/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 Ca3Ta2O8 / I4_1/a (88) / materials id 769266](https://mdr.nims.go.jp/datasets/24c09c8c-4d5e-41cd-95d7-271ad111c217)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 16Ta 180.94800000 11.00000000 PAW_PBE Ta_pv 07Sep2000 64O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Ca Ta O 1.0 11.6180197500000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.6180197500000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.0104605000000006 Ca Ta O 24 16 64Direct 0.7982572200000000 0.6282490500000000 0.9742519100000000 0.0000000000000000 0.5000000000000000 0.7500000000000000 0.0000000000000000 0.5000000000000000 0.2500000000000000 0.1282490500000000 0.7017427800000000 0.5257480900000000 0.1282490500000000 0.2017427800000000 0.7242519100000000 0.2017427800000000 0.3717509500000000 0.9742519100000000 0.2982572200000000 0.6282490500000000 0.7757480900000000 0.3717509500000000 0.7982572200000000 0.0257480900000000 0.3717509500000000 0.2982572200000000 0.2242519100000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.7017427800000000 0.3717509500000000 0.7757480900000000 0.2982572200000000 0.1282490500000000 0.4742519100000000 0.5000000000000000 0.0000000000000000 0.2500000000000000 0.5000000000000000 0.0000000000000000 0.7500000000000000 0.6282490500000000 0.2017427800000000 0.0257480900000000 0.6282490500000000 0.7017427800000000 0.2242519100000000 0.7017427800000000 0.8717509500000000 0.4742519100000000 0.7982572200000000 0.1282490500000000 0.2757480900000000 0.8717509500000000 0.2982572200000000 0.5257480900000000 0.8717509500000000 0.7982572200000000 0.7242519100000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2017427800000000 0.8717509500000000 0.2757480900000000 0.0803073000000000 0.1934169800000000 0.2507453100000000 0.0803073000000000 0.6934169800000001 0.9992546900000000 0.1934169800000000 0.9196927000000000 0.7492546900000000 0.1934169800000000 0.4196927000000000 0.5007453100000000 0.3065830200000000 0.5803073000000001 0.2492546900000000 0.3065830200000000 0.0803073000000000 0.0007453100000000 0.4196927000000000 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0.4592739500000000 0.6517328700000000 0.6146737400000000 0.5407260500000000 0.3482671300000000 0.6146737400000000 0.5403217400000000 0.3130698100000000 0.8807063400000000 0.6373577000000000 0.5533935300000000 0.8191246200000000 0.6517328700000000 0.0407260500000000 0.8646737400000000 0.6517328700000000 0.5407260500000000 0.3853262600000000 0.3130698100000000 0.9596782600000000 0.1307063400000000 0.6869301900000000 0.5403217400000000 0.1192936600000000 0.3482671300000000 0.9592739500000000 0.8646737400000000 0.3482671300000000 0.4592739500000000 0.3853262600000000 0.3626423000000000 0.9466064700000000 0.4308753800000000 0.4596782600000000 0.1869301900000000 0.3692936600000000 0.4592739500000000 0.1517328700000000 0.6353262600000000 0.5407260500000000 0.8482671300000000 0.6353262600000000 0.5533935300000000 0.3626423000000000 0.1808753800000000 0.5533935300000000 0.8626423000000000 0.0691246200000000 0.5403217400000000 0.8130698100000000 0.3692936600000000 0.6373577000000000 0.0533935300000000 0.4308753800000000 0.6869537100000001 0.2884754800000000 0.3945564300000000 0.6869537100000001 0.7884754800000000 0.8554435700000000 0.6869301900000000 0.0403217400000000 0.1307063400000000 0.7115245200000000 0.6869537100000001 0.6054435700000000 0.7115245200000000 0.1869537100000000 0.6445564300000000 0.7884754800000000 0.8130462899999999 0.1054435700000000 0.7884754800000000 0.3130462900000000 0.1445564300000000 0.8130698100000000 0.9596782600000000 0.6192936600000001 0.8130462899999999 0.7115245200000000 0.3554435700000000 0.8130462899999999 0.2115245200000000 0.8945564300000000 0.8626423000000000 0.9466064700000000 0.3191246200000000 0.9596782600000000 0.1869301900000000 0.3807063400000000 0.9466064700000000 0.6373577000000000 0.5691246200000000 0.9466064700000000 0.1373577000000000 0.6808753800000000 0.9592739500000000 0.1517328700000000 0.1146737400000000 0.0407260500000000 0.8482671300000000 0.1146737400000000 0.0403217400000000 0.8130698100000000 0.3807063400000000 0.1373577000000000 0.0533935300000000 0.3191246200000000 0.1517328700000000 0.5407260500000000 0.3646737400000000 0.1517328700000000 0.0407260500000000 0.8853262600000000 0.8130698100000000 0.4596782600000000 0.6307063399999999vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000