# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60750ba5-7f52-4f72-a8db-7264927204e9/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 HI3O8 / P2_1/c (14) / materials id 542694](https://mdr.nims.go.jp/datasets/dbe6452c-73af-4768-97bd-0617b6d65416)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 I O H   1.0     7.4526441600000002    0.0000000000000000   -0.0523637500000000     0.0000000000000000    7.5233168700000004    0.0000000000000000    -7.3121546700000000    0.0000000000000000   11.3184047299999992 I O H  12  32   4Direct   0.6721921700000000  0.2165440500000000  0.9067646300000000   0.3278078300000000  0.7165440500000000  0.5932353699999999   0.3278078300000000  0.7834559500000000  0.0932353700000000   0.6721921700000000  0.2834559500000000  0.4067646300000000   0.5501046100000000  0.7270351600000000  0.8974617499999999   0.4498953900000000  0.2270351600000000  0.6025382500000001   0.4498953900000000  0.2729648400000000  0.1025382500000000   0.5501046100000000  0.7729648400000000  0.3974617500000000   0.0669528700000000  0.0563811700000000  0.8130493200000000   0.9330471300000001  0.5563811700000000  0.6869506800000000   0.9330471300000001  0.9436188300000000  0.1869506800000000   0.0669528700000000  0.4436188300000000  0.3130493200000000   0.4905475000000000  0.3042086000000000  0.9479083699999999   0.5094525000000000  0.8042085999999999  0.5520916300000001   0.5094525000000000  0.6957914000000001  0.0520916300000000   0.4905475000000000  0.1957914000000000  0.4479083700000000   0.7904940100000000  0.4305311600000000  0.9143300000000000   0.2095059900000000  0.9305311600000000  0.5856700000000000   0.2095059900000000  0.5694688400000000  0.0856700000000000   0.7904940100000000  0.0694688400000000  0.4143300000000000   0.8167792700000001  0.8252306200000000  0.9945754100000000   0.1832207300000000  0.3252306200000000  0.5054245900000001   0.1832207300000000  0.1747693800000000  0.0054245900000000   0.8167792700000001  0.6747693800000000  0.4945754100000000   0.4187731100000000  0.9452514200000000  0.8652953100000000   0.5812268899999999  0.4452514200000000  0.6347046900000000   0.5812268899999999  0.0547485800000000  0.1347046900000000   0.4187731100000000  0.5547485800000000  0.3652953100000000   0.5758480400000000  0.7471513700000000  0.7597384200000000   0.4241519600000000  0.2471513700000000  0.7402615800000000   0.4241519600000000  0.2528486300000000  0.2402615800000000   0.5758480400000000  0.7528486300000000  0.2597384200000000   0.0505292700000000  0.4509328500000000  0.8396183100000000   0.9494707300000000  0.9509328500000001  0.6603816900000000   0.9494707300000000  0.5490671499999999  0.1603816900000000   0.0505292700000000  0.0490671500000000  0.3396183100000000   0.0776904400000000  0.8439010300000001  0.8823481800000000   0.9223095600000000  0.3439010300000000  0.6176518200000001   0.9223095600000000  0.1560989700000000  0.1176518200000000   0.0776904400000000  0.6560989699999999  0.3823481800000000   0.7970503300000000  0.1183989500000000  0.7751624000000000   0.2029496700000000  0.6183989500000000  0.7248376000000001   0.2029496700000000  0.8816010500000000  0.2248376000000000   0.7970503300000000  0.3816010500000000  0.2751624000000000   0.9430803600000000  0.4485621500000000  0.8654600700000000   0.0569196400000000  0.9485621500000000  0.6345399300000000   0.0569196400000000  0.5514378500000000  0.1345399300000000   0.9430803600000000  0.0514378500000000  0.3654600700000000vasp-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     3     3     2 0.000 0.000 0.000