# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22d5b4f7-b9e4-469f-bd7c-ac4813eaa645/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 BaH4(IO)2 / C2/c (15) / materials id 24090](https://mdr.nims.go.jp/datasets/e02ebe7e-7a27-47a8-b138-a7e068a7cd8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</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 H O I Ba   1.0    11.0465022800000003    0.0000000000000000   -0.1018445000000000     0.0000000000000000    7.4141300000000001    0.0000000000000000    -3.2060656999999999    0.0000000000000000    7.8925073499999998 H O I Ba  16   8   8   4Direct   0.5725610800000001  0.7018170000000000  0.1263168200000000   0.4274389200000000  0.7018170000000000  0.3736831800000000   0.4274389200000000  0.2981830000000000  0.8736831800000000   0.5725610800000001  0.2981830000000000  0.6263168200000000   0.4188646300000000  0.7015577700000000  0.0495891000000000   0.5811353699999999  0.7015577700000000  0.4504109000000000   0.4188646300000000  0.2984422300000000  0.5495891000000002   0.5811353699999999  0.2984422300000000  0.9504109000000001   0.0725610800000000  0.2018170000000000  0.1263168200000000   0.9274389199999999  0.2018170000000000  0.3736831800000000   0.9274389199999999  0.7981830000000000  0.8736831800000000   0.0725610800000000  0.7981830000000000  0.6263168200000000   0.9188646300000000  0.2015577700000000  0.0495891000000000   0.0811353700000000  0.2015577700000000  0.4504109000000000   0.9188646300000000  0.7984422300000000  0.5495891000000002   0.0811353700000000  0.7984422300000000  0.9504109000000001   0.5043249700000000  0.7774097300000000  0.4418807500000000   0.4956750300000000  0.7774097300000000  0.0581192500000000   0.4956750300000000  0.2225902700000000  0.5581192500000001   0.5043249700000000  0.2225902700000000  0.9418807500000000   0.0043249700000000  0.2774097300000000  0.4418807500000000   0.9956750300000000  0.2774097300000000  0.0581192500000000   0.9956750300000000  0.7225902700000000  0.5581192500000001   0.0043249700000000  0.7225902700000000  0.9418807500000000   0.7886281700000000  0.0161890000000000  0.6483298000000000   0.2113718300000000  0.0161890000000000  0.8516702000000000   0.7886281700000000  0.9838110000000000  0.1483298000000000   0.2113718300000000  0.9838110000000000  0.3516702000000000   0.2886281700000000  0.5161890000000000  0.6483298000000000   0.7113718300000000  0.5161890000000000  0.8516702000000000   0.2886281700000000  0.4838110000000000  0.1483298000000000   0.7113718300000000  0.4838110000000000  0.3516702000000000   0.5000000000000000  0.9031295600000000  0.7500000000000000   0.5000000000000000  0.0968704400000000  0.2500000000000000   0.0000000000000000  0.4031295600000000  0.7500000000000000   0.0000000000000000  0.5968704400000000  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     3     2 0.000 0.000 0.000