# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be043202-0583-4c96-bc03-7077fd44618e/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 Ba9(AuO6)2 / Pnma (62) / materials id 28788](https://mdr.nims.go.jp/datasets/1b3030a1-1375-4c43-8338-2cf8de3af4fd)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 48O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 36Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 8Au 196.96600000 11.00000000 PAW_PBE Au 04Oct2007 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 O Ba Au 1.0 7.1242668599999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 17.1683139599999990 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.1191085800000007 O Ba Au 48 36 8Direct 0.9965921800000000 0.3477689300000000 0.0475799000000000 0.4965921800000000 0.1522310700000000 0.4524201000000000 0.5034078200000001 0.6522310700000000 0.5475799000000000 0.0034078200000000 0.8477689300000000 0.9524201000000000 0.0034078200000000 0.6522310700000000 0.9524201000000000 0.5034078200000001 0.8477689300000000 0.5475799000000000 0.4965921800000000 0.3477689300000000 0.4524201000000000 0.9965921800000000 0.1522310700000000 0.0475799000000000 0.2947322200000000 0.2500000000000000 0.7270928000000000 0.7947322200000000 0.2500000000000000 0.7729072000000000 0.2052677800000000 0.7500000000000000 0.2270928000000000 0.7052677800000000 0.7500000000000000 0.2729072000000000 0.3372656300000000 0.4795638100000000 0.6768110199999999 0.8372656300000000 0.0204361900000000 0.8231889800000000 0.1627343700000000 0.5204361900000001 0.1768110200000000 0.6627343700000000 0.9795638100000000 0.3231889800000000 0.6627343700000000 0.5204361900000001 0.3231889800000000 0.1627343700000000 0.9795638100000000 0.1768110200000000 0.8372656300000000 0.4795638100000000 0.8231889800000000 0.3372656300000000 0.0204361900000000 0.6768110199999999 0.1773246500000000 0.4054277800000000 0.8762182800000000 0.6773246500000000 0.0945722200000000 0.6237817200000000 0.3226753500000000 0.5945722200000000 0.3762182800000000 0.8226753500000000 0.9054277800000000 0.1237817200000000 0.8226753500000000 0.5945722200000000 0.1237817200000000 0.3226753500000000 0.9054277800000000 0.3762182800000000 0.6773246500000000 0.4054277800000000 0.6237817200000000 0.1773246500000000 0.0945722200000000 0.8762182800000000 0.9903340700000000 0.1548389600000000 0.2997493500000000 0.4903340700000000 0.3451610400000000 0.2002506500000000 0.5096659299999999 0.8451610400000000 0.7997493500000000 0.0096659300000000 0.6548389600000000 0.7002506500000000 0.0096659300000000 0.8451610400000000 0.7002506500000000 0.5096659299999999 0.6548389600000000 0.7997493500000000 0.4903340700000000 0.1548389600000000 0.2002506500000000 0.9903340700000000 0.3451610400000000 0.2997493500000000 0.6640458100000000 0.4246627000000000 0.9914202800000000 0.1640458100000000 0.0753373000000000 0.5085797200000000 0.8359541900000000 0.5753372999999999 0.4914202800000000 0.3359541900000000 0.9246627000000001 0.0085797200000000 0.3359541900000000 0.5753372999999999 0.0085797200000000 0.8359541900000000 0.9246627000000001 0.4914202800000000 0.1640458100000000 0.4246627000000000 0.5085797200000000 0.6640458100000000 0.0753373000000000 0.9914202800000000 0.4398826600000000 0.2500000000000000 0.9481499300000000 0.9398826600000000 0.2500000000000000 0.5518500700000000 0.0601173400000000 0.7500000000000000 0.4481499300000000 0.5601173400000000 0.7500000000000000 0.0518500700000000 0.1846661100000000 0.5571409199999999 0.8221506900000000 0.6846661100000000 0.9428590800000000 0.6778493100000000 0.3153338900000000 0.4428590800000000 0.3221506900000000 0.8153338900000000 0.0571409200000000 0.1778493100000000 0.8153338900000000 0.4428590800000000 0.1778493100000000 0.3153338900000000 0.0571409200000000 0.3221506900000000 0.6846661100000000 0.5571409199999999 0.6778493100000000 0.1846661100000000 0.9428590800000000 0.8221506900000000 0.1601945400000000 0.2500000000000000 0.1800691400000000 0.6601945400000000 0.2500000000000000 0.3199308600000000 0.3398054600000000 0.7500000000000000 0.6800691400000001 0.8398054600000000 0.7500000000000000 0.8199308600000000 0.1755049300000000 0.2500000000000000 0.4353996800000000 0.6755049300000000 0.2500000000000000 0.0646003200000000 0.3244950700000000 0.7500000000000000 0.9353996800000000 0.8244950700000000 0.7500000000000000 0.5646003200000000 0.3316998800000000 0.4201388800000000 0.0512843500000000 0.8316998799999999 0.0798611200000000 0.4487156500000000 0.1683001200000000 0.5798611200000000 0.5512843500000000 0.6683001200000001 0.9201388800000000 0.9487156500000000 0.6683001200000001 0.5798611200000000 0.9487156500000000 0.1683001200000000 0.9201388800000000 0.5512843500000000 0.8316998799999999 0.4201388800000000 0.4487156500000000 0.3316998800000000 0.0798611200000000 0.0512843500000000 0.8955420700000000 0.7500000000000000 0.1007533800000000 0.3955420700000000 0.7500000000000000 0.3992466200000000 0.6044579299999999 0.2500000000000000 0.6007533800000000 0.1044579300000000 0.2500000000000000 0.8992466200000000 0.4690781400000000 0.6409141500000000 0.1868394500000000 0.9690781400000000 0.8590858500000000 0.3131605500000000 0.0309218600000000 0.3590858500000000 0.6868394500000000 0.5309218600000001 0.1409141500000000 0.8131605500000000 0.5309218600000001 0.3590858500000000 0.8131605500000000 0.0309218600000000 0.1409141500000000 0.6868394500000000 0.9690781400000000 0.6409141500000000 0.3131605500000000 0.4690781400000000 0.8590858500000000 0.1868394500000000 0.0796433900000000 0.5836229200000000 0.0644360200000000 0.5796433900000000 0.9163770800000000 0.4355639800000000 0.4203566100000000 0.4163770800000000 0.5644360200000000 0.9203566100000000 0.0836229200000000 0.9355639800000000 0.9203566100000000 0.4163770800000000 0.9355639800000000 0.4203566100000000 0.0836229200000000 0.5644360200000000 0.5796433900000000 0.5836229200000000 0.4355639800000000 0.0796433900000000 0.9163770800000000 0.0644360200000000vasp-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 3 1 1 0.000 0.000 0.000