# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c42310ff-d75f-4903-b684-73579455bde0/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 BaAsHO4 / P2_1/c (14) / materials id 23810](https://mdr.nims.go.jp/datasets/2afbfbd1-337d-4b02-9401-77ea958c88ee)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 64O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 16As 74.92200000 15.00000000 PAW_PBE As_d 11Apr2003 16Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 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 H O As Ba 1.0 8.5576537699999999 0.0000001800000000 -0.0000022700000000 0.0000002400000000 9.8925522000000008 -0.0000009000000000 -0.0000051600000000 -0.0000017700000000 19.3996013199999986 H O As Ba 16 64 16 16Direct 0.2947457500000000 0.4256825500000000 0.7801748200000000 0.7947457000000000 0.0743175000000000 0.2198251800000000 0.7052542600000000 0.9256825500000000 0.7198251800000000 0.2052542600000000 0.5743174799999999 0.2801748200000000 0.7052542500000001 0.5743174500000000 0.2198251800000000 0.2052543000000000 0.9256825000000000 0.7801748200000000 0.2947457400000000 0.0743174500000000 0.2801748200000000 0.7947457400000000 0.4256825200000000 0.7198251800000000 0.5756865799999999 0.8799745600000000 0.9999893700000000 0.0756865700000000 0.6200254500000000 0.0000106300000000 0.4243134100000000 0.3799745700000000 0.5000106300000000 0.9243134200000001 0.1200254500000000 0.4999893700000000 0.4243134200000000 0.1200254400000000 0.0000106300000000 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0.3822724600000000 0.6335210200000000 0.3172219900000000 0.1177275500000000 0.1335210100000000 0.1827779700000000 0.8822724700000000 0.3664790100000000 0.8172219800000000 0.3822724500000000 0.8664790099999999 0.6827779800000000 0.6177275400000000 0.6249917500000000 0.3220496800000000 0.8740064800000000 0.1249917700000000 0.1779503600000000 0.1259935200000000 0.3750082100000000 0.8220496900000001 0.6259935300000000 0.8750082000000000 0.6779503400000000 0.3740064800000000 0.3750082500000000 0.6779503200000000 0.1259935200000000 0.8750082299999999 0.8220496400000000 0.8740064800000000 0.6249917899999999 0.1779503100000000 0.3740064700000000 0.1249918000000000 0.3220496600000000 0.6259935200000000vasp-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 1 0.000 0.000 0.000