# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c228043-eb3b-42e4-bb22-2e8fbe9adff8/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 Ba(H2O3)2 / Cc (9) / materials id 625832](https://mdr.nims.go.jp/datasets/c4f74d8b-66e1-4dfb-8487-3213e0571a0d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>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 Ba H O   1.0     8.3499434499999996    0.0000000000000000    0.0137912800000000     0.0000000000000000    6.3149455300000001    0.0000000000000000    -1.0530332200000001    0.0000000000000000    8.0872714499999994 Ba H O   4  16  24Direct   0.9979586900000000  0.7956916600000000  0.7682175700000000   0.9979586900000000  0.2043083400000000  0.2682175700000000   0.4979586900000000  0.2956916600000000  0.7682175700000000   0.4979586900000000  0.7043083400000000  0.2682175700000000   0.7991624300000000  0.4727662700000000  0.5625865600000000   0.1967571200000000  0.4727830000000000  0.9738487600000000   0.1967571200000000  0.5272170000000000  0.4738487600000000   0.7991624300000000  0.5272337300000001  0.0625865600000000   0.0870240400000000  0.2764778300000000  0.6480754600000000   0.0870240400000000  0.7235221700000001  0.1480754600000000   0.9088957300000000  0.2764943600000000  0.8883616800000000   0.9088957300000000  0.7235056399999999  0.3883616800000000   0.2991624300000000  0.9727662700000000  0.5625865600000000   0.6967571200000000  0.9727830000000000  0.9738487600000000   0.6967571200000000  0.0272170000000000  0.4738487600000000   0.2991624300000000  0.0272337300000000  0.0625865600000000   0.5870240400000000  0.7764778300000000  0.6480754600000000   0.5870240400000000  0.2235221700000000  0.1480754600000000   0.4088957300000000  0.7764943600000001  0.8883616800000000   0.4088957300000000  0.2235056400000000  0.3883616800000000   0.6733554500000001  0.5174700500000000  0.5574293800000000   0.3225644000000000  0.5174820600000001  0.9790027800000000   0.3225644000000000  0.4825179400000000  0.4790027800000000   0.6733554500000001  0.4825299500000000  0.0574293800000000   0.6719660800000000  0.6607138600000000  0.6992572600000000   0.8239556900000000  0.1607293900000000  0.8371771600000000   0.8239556900000000  0.8392706100000000  0.3371771600000000   0.6719660800000000  0.3392861400000000  0.1992572600000000   0.9628635000000000  0.4202575800000000  0.5693996900000000   0.0330562800000000  0.4202731900000000  0.9670407400000000   0.0330562800000000  0.5797268099999999  0.4670407400000000   0.9628635000000000  0.5797424200000000  0.0693996900000000   0.1733554500000000  0.0174700500000000  0.5574293800000000   0.8225644000000000  0.0174820600000000  0.9790027800000000   0.8225644000000000  0.9825179400000000  0.4790027800000000   0.1733554500000000  0.9825299500000000  0.0574293800000000   0.1719660800000000  0.1607138600000000  0.6992572600000000   0.3239556900000000  0.6607293900000000  0.8371771600000000   0.3239556900000000  0.3392706100000000  0.3371771600000000   0.1719660800000000  0.8392861400000000  0.1992572600000000   0.4628635000000000  0.9202575800000000  0.5693996900000000   0.5330562800000000  0.9202731900000000  0.9670407400000000   0.5330562800000000  0.0797268100000000  0.4670407400000000   0.4628635000000000  0.0797424200000000  0.0693996900000000vasp-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     3     2 0.000 0.000 0.000