# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c49e42fb-12be-4ab8-bd9a-032aee8257be/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 CaAlH5 / P2_12_12_1 (19) / materials id 583071](https://mdr.nims.go.jp/datasets/ed8e2691-010a-4e63-80da-5ccc19d2ca58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  80</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 = 325.000000     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ca Al H   1.0     4.1937928500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8490797700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9309302499999994 Ca Al H   4   4  20Direct   0.2032230200000000  0.1360408600000000  0.8386114600000000   0.7032230200000000  0.3639591400000000  0.1613885400000000   0.7967769800000000  0.6360408600000000  0.6613885400000000   0.2967769800000000  0.8639591400000000  0.3386114600000000   0.6889221900000000  0.3798000500000000  0.4152985600000000   0.8110778100000000  0.6201999499999999  0.9152985600000000   0.3110778100000000  0.8798000500000001  0.0847014400000000   0.1889221900000000  0.1201999500000000  0.5847014400000000   0.4883959900000000  0.1257775400000000  0.0057722800000000   0.8301318500000000  0.6223186700000001  0.3232696000000000   0.4913087700000000  0.6097206900000001  0.0071396000000000   0.1786674000000000  0.6147789100000001  0.1679009700000000   0.8594670100000000  0.1273145500000000  0.6739287800000000   0.3213326000000000  0.3852210900000000  0.6679009700000000   0.9913087700000000  0.8902793100000000  0.9928604000000000   0.8213326000000000  0.1147789100000000  0.3320990300000000   0.3301318500000000  0.8776813300000000  0.6767304000000001   0.0116040100000000  0.8742224600000000  0.5057722800000000   0.5086912299999999  0.1097206900000000  0.4928604000000000   0.5116040100000000  0.6257775400000001  0.4942277200000000   0.1405329900000000  0.6273145500000000  0.8260712200000000   0.3594670100000000  0.3726854500000000  0.3260712200000000   0.6405329900000001  0.8726854500000000  0.1739287800000000   0.6698681500000000  0.3776813300000000  0.8232695999999999   0.9883959900000000  0.3742224600000000  0.9942277200000000   0.1698681500000000  0.1223186700000000  0.1767304000000000   0.0086912300000000  0.3902793100000000  0.5071396000000000   0.6786673999999999  0.8852210900000000  0.8320990300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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     5     4     2 0.000 0.000 0.000