# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59cb42b1-a65e-4723-9bb8-0291f76fa2fe/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(IO3)2 / C2/c (15) / materials id 30991](https://mdr.nims.go.jp/datasets/0abab64d-f7c5-4273-af0e-806b8b54edb7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 O I Ba   1.0    12.4448822700000008    0.0000000000000000   -0.0605627500000000     0.0000000000000000    7.8738624599999998    0.0000000000000000    -5.2193419900000002    0.0000000000000000    6.5713070900000004 O I Ba  24   8   4Direct   0.4271944800000000  0.3372940000000000  0.4367856800000000   0.5728055200000000  0.3372940000000000  0.0632143200000000   0.0728055200000000  0.1627060000000000  0.5632143199999999   0.9271944800000000  0.1627060000000000  0.9367856800000000   0.6505972500000000  0.9328604200000000  0.1611404300000000   0.8494027500000000  0.4328604200000000  0.3388595700000000   0.8191039700000000  0.9033708700000000  0.0218670400000000   0.6808960300000000  0.4033708700000000  0.4781329600000000   0.6808960300000000  0.5966291300000000  0.9781329600000001   0.8191039700000000  0.0966291300000000  0.5218670399999998   0.6505972500000000  0.0671395800000000  0.6611404300000000   0.8494027500000000  0.5671395800000000  0.8388595700000000   0.9271944800000000  0.8372940000000000  0.4367856800000000   0.0728055200000000  0.8372940000000000  0.0632143200000000   0.5728055200000000  0.6627060000000000  0.5632143199999999   0.4271944800000000  0.6627060000000000  0.9367856800000000   0.1505972500000000  0.4328604200000000  0.1611404300000000   0.3494027500000000  0.9328604200000000  0.3388595700000000   0.3191039700000000  0.4033708700000000  0.0218670400000000   0.1808960300000000  0.9033708700000000  0.4781329600000000   0.1808960300000000  0.0966291300000000  0.9781329600000001   0.3191039700000000  0.5966291300000000  0.5218670399999998   0.1505972500000000  0.5671395800000000  0.6611404300000000   0.3494027500000000  0.0671395800000000  0.8388595700000000   0.8221286900000000  0.0291527600000000  0.3155278300000000   0.1778713100000000  0.0291527600000000  0.1844721700000000   0.6778713100000000  0.4708472400000000  0.6844721700000000   0.3221286900000000  0.4708472400000000  0.8155278300000000   0.3221286900000000  0.5291527600000000  0.3155278300000000   0.6778713100000000  0.5291527600000000  0.1844721700000000   0.1778713100000000  0.9708472400000000  0.6844721700000000   0.8221286900000000  0.9708472400000000  0.8155278300000000   0.0000000000000000  0.3700871000000000  0.7500000000000000   0.5000000000000000  0.1299129000000000  0.2500000000000000   0.5000000000000000  0.8700871000000000  0.7500000000000000   0.0000000000000000  0.6299129000000000  0.2500000000000000vasp-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     3 0.000 0.000 0.000