# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ddf39123-0e62-49af-bd05-fced0e62a943/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 Pr4Ga2O9 / P2_1/c (14) / materials id 15577](https://mdr.nims.go.jp/datasets/0f52f86c-4cd6-4f4a-bde2-1c381033b33c)

## Fulltext

# vasp-settings/KPOINTS-forceAutomatic mesh 0 Gamma      1     2     2  0.000 0.000 0.000 # vasp-settings/PAW\_dataset.txt&#32;   \<rc\>\<c\>  72\</c\>\<c\>O \</c\>\<c\>     16.00000000\</c\>\<c\>      6.00000000\</c\>\<c\>  PAW\_PBE O 08Apr2002                   \</c\>\</rc\>     \<rc\>\<c\>  16\</c\>\<c\>Ga\</c\>\<c\>     69.72300000\</c\>\<c\>     13.00000000\</c\>\<c\>  PAW\_PBE Ga\_d 06Jul2010                \</c\>\</rc\>     \<rc\>\<c\>  32\</c\>\<c\>Pr\</c\>\<c\>    140.90700000\</c\>\<c\>     11.00000000\</c\>\<c\>  PAW\_PBE Pr\_3 07Sep2000                \</c\>\</rc\> # vasp-settings/INCAR-relax&#32;     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 = 4 # vasp-settings/POSCAR-unitcell&#32;O Ga Pr    1.0      7.8240501599999996    0.0000000000000000    0.0010631800000000      0.0000000000000000   11.0446496199999995    0.0000000000000000     -3.7960795400000000    0.0000000000000000   10.8925155999999994  O Ga Pr   36   8  16 Direct    0.5698286400000000  0.4898568300000000  0.8992308400000000    0.4301713600000000  0.9898568300000000  0.6007691600000000    0.4301713600000000  0.5101431700000000  0.1007691600000000    0.5698286400000000  0.0101431700000000  0.3992308400000000    0.0764293100000000  0.5052574800000000  0.8953836800000000    0.9235706900000000  0.0052574800000000  0.6046163200000000    0.9235706900000000  0.4947425200000000  0.1046163200000000    0.0764293100000000  0.9947425200000000  0.3953836800000000    0.7050772900000000  0.4667324300000000  0.6804385700000000    0.2949227100000000  0.9667324300000000  0.8195614300000000    0.2949227100000000  0.5332675700000000  0.3195614300000000    0.7050772900000000  0.0332675700000000  0.1804385700000000    0.6394820200000000  0.2722339400000000  0.4597377400000000    0.3605179800000000  0.7722339400000000  0.0402622600000000    0.2228706200000000  0.4679936400000000  0.6753926900000000    0.3605179800000000  0.7277660600000000  0.5402622600000000    0.4317072700000000  0.2493022700000000  0.6121318700000000    0.5682927300000000  0.7493022700000000  0.8878681300000000    0.5682927300000000  0.7506977300000000  0.3878681300000000    0.4317072700000000  0.2506977300000000  0.1121318700000000    0.0724062800000000  0.2674881700000000  0.4747972900000000    0.9275937200000000  0.7674881700000000  0.0252027100000000    0.9275937200000000  0.7325118300000000  0.5252027100000001    0.0724062800000000  0.2325118300000000  0.9747972900000000    0.7838840300000001  0.2211860500000000  0.7488543800000000    0.2161159700000000  0.7211860500000000  0.7511456200000000    0.2161159700000000  0.7788139500000000  0.2511456200000000    0.7838840300000001  0.2788139500000000  0.2488543800000000    0.2348485800000000  0.2220089700000000  0.7678284700000000    0.7651514200000000  0.7220089700000001  0.7321715300000000    0.7651514200000000  0.7779910300000000  0.2321715300000000    0.2348485800000000  0.2779910300000000  0.2678284700000000    0.2228706200000000  0.0320063600000000  0.1753926900000000    0.7771293800000000  0.5320063600000000  0.3246073100000000    0.7771293800000000  0.9679936400000000  0.8246073100000000    0.6394820200000000  0.2277660600000000  0.9597377400000000    0.6549355299999999  0.3133610900000000  0.6153105400000001    0.3450644700000000  0.8133610900000000  0.8846894600000000    0.3450644700000000  0.6866389100000000  0.3846894600000000    0.6549355299999999  0.1866389100000000  0.1153105400000000    0.2174541900000000  0.3101794900000000  0.6274392900000000    0.7825458100000000  0.8101794900000000  0.8725607100000000    0.7825458100000000  0.6898205100000000  0.3725607100000000    0.2174541900000000  0.1898205100000000  0.1274392900000000    0.8339906600000000  0.3787117000000000  0.9105424900000000    0.1660093400000000  0.8787117000000000  0.5894575100000000    0.1660093400000000  0.6212883000000000  0.0894575100000000    0.8339906600000000  0.1212883000000000  0.4105424900000000    0.3329180700000000  0.3783873600000000  0.9266412700000000    0.6670819299999999  0.8783873600000001  0.5733587300000000    0.6670819299999999  0.6216126399999999  0.0733587300000000    0.3329180700000000  0.1216126400000000  0.4266412700000000    0.0244790200000000  0.4130131100000000  0.3071090300000000    0.9755209800000000  0.9130131100000000  0.1928909700000000    0.9755209800000000  0.5869868899999999  0.6928909700000000    0.0244790200000000  0.0869868900000000  0.8071090300000000    0.5209454000000000  0.3965279000000000  0.2823269000000000    0.4790546000000000  0.8965279000000000  0.2176731000000000    0.4790546000000000  0.6034721000000001  0.7176731000000001    0.5209454000000000  0.1034721000000000  0.7823268999999999# vasp-settings/INCAR-force&#32;     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 = 4 # vasp-settings/KPOINTS-relaxAutomatic mesh 0 Gamma      3     2     2  0.000 0.000 0.000