# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/75158e46-a8cd-4116-8366-443574f444f8/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 Na3H6Ir / Pnma (62) / materials id 707836](https://mdr.nims.go.jp/datasets/a63fc1c6-ef22-40b3-a72e-5ce6c4dce9f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Na H Ir   1.0     9.1754227499999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1509051899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5038236999999999 Na H Ir  12  24   4Direct   0.4549416300000000  0.7500000000000000  0.8722870000000000   0.9549416300000000  0.7500000000000000  0.6277130000000000   0.5450583700000000  0.2500000000000000  0.1277130000000000   0.0450583700000000  0.2500000000000000  0.3722870000000000   0.1054493800000000  0.7500000000000000  0.9660316600000000   0.6054493800000000  0.7500000000000000  0.5339683399999999   0.8945506200000000  0.2500000000000000  0.0339683400000000   0.3945506200000000  0.2500000000000000  0.4660316600000000   0.2801684500000000  0.7500000000000000  0.2515872100000000   0.7801684500000000  0.7500000000000000  0.2484127900000000   0.7198315500000000  0.2500000000000000  0.7484127899999999   0.2198315500000000  0.2500000000000000  0.7515872100000001   0.1687380400000000  0.5187706000000001  0.5340452800000000   0.6687380400000000  0.9812294000000000  0.9659547200000000   0.8312619600000000  0.0187706000000000  0.4659547200000000   0.3312619600000000  0.4812294000000000  0.0340452800000000   0.8312619600000000  0.4812294000000000  0.4659547200000000   0.3312619600000000  0.0187706000000000  0.0340452800000000   0.1687380400000000  0.9812294000000000  0.5340452800000000   0.6687380400000000  0.5187706000000001  0.9659547200000000   0.3947252800000000  0.5267797000000001  0.6622968000000000   0.8947252800000000  0.9732203000000000  0.8377032000000000   0.6052747199999999  0.0267797000000000  0.3377032000000000   0.1052747200000000  0.4732203000000000  0.1622968000000000   0.6052747199999999  0.4732203000000000  0.3377032000000000   0.1052747200000000  0.0267797000000000  0.1622968000000000   0.3947252800000000  0.9732203000000000  0.6622968000000000   0.8947252800000000  0.5267797000000001  0.8377032000000000   0.3782879800000000  0.7500000000000000  0.4526828000000000   0.8782879800000000  0.7500000000000000  0.0473172000000000   0.6217120199999999  0.2500000000000000  0.5473171999999999   0.1217120200000000  0.2500000000000000  0.9526828000000001   0.1863318100000000  0.7500000000000000  0.7499788199999999   0.6863318100000000  0.7500000000000000  0.7500211800000001   0.8136681900000000  0.2500000000000000  0.2500211800000000   0.3136681900000000  0.2500000000000000  0.2499788200000000   0.2795030000000000  0.7500000000000000  0.5991836200000000   0.7795030000000001  0.7500000000000000  0.9008163800000000   0.7204969999999999  0.2500000000000000  0.4008163800000000   0.2204970000000000  0.2500000000000000  0.0991836200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     4     2 0.000 0.000 0.000