# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8fcbc69f-88e2-40db-b009-a3db6d4b218b/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 Li3H6Ir / Pnma (62) / materials id 722890](https://mdr.nims.go.jp/datasets/ea1b42e3-18f1-4e71-9383-6fa7b7fd99bb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 = 648.744200     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 Li H Ir   1.0     8.3664988000000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6949461599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5112376199999993 Li H Ir  12  24   4Direct   0.4585287400000000  0.2500000000000000  0.8670187000000000   0.9585287400000000  0.2500000000000000  0.6329813000000000   0.5414712600000000  0.7500000000000000  0.1329813000000000   0.0414712600000000  0.7500000000000000  0.3670187000000000   0.1032130800000000  0.2500000000000000  0.9752168700000000   0.6032130800000000  0.2500000000000000  0.5247831300000000   0.8967869200000000  0.7500000000000000  0.0247831300000000   0.3967869200000000  0.7500000000000000  0.4752168700000000   0.2713365700000000  0.2500000000000000  0.2548953100000000   0.7713365700000000  0.2500000000000000  0.2451046900000000   0.7286634300000000  0.7500000000000000  0.7451046900000000   0.2286634300000000  0.7500000000000000  0.7548953100000000   0.1548885500000000  0.9990286000000000  0.5312103100000001   0.6548885500000000  0.5009714000000001  0.9687896900000000   0.8451114500000000  0.4990286000000000  0.4687896900000000   0.3451114500000000  0.0009714000000000  0.0312103100000000   0.8451114500000000  0.0009714000000000  0.4687896900000000   0.3451114500000000  0.4990286000000000  0.0312103100000000   0.1548885500000000  0.5009714000000001  0.5312103100000001   0.6548885500000000  0.9990286000000000  0.9687896900000000   0.4013544100000000  0.0042843000000000  0.6730617800000001   0.9013544099999999  0.4957157000000000  0.8269382199999999   0.5986455900000001  0.5042843000000000  0.3269382200000000   0.0986455900000000  0.9957157000000000  0.1730617800000000   0.5986455900000001  0.9957157000000000  0.3269382200000000   0.0986455900000000  0.5042843000000000  0.1730617800000000   0.4013544100000000  0.4957157000000000  0.6730617800000001   0.9013544099999999  0.0042843000000000  0.8269382199999999   0.3871106500000000  0.2500000000000000  0.4390401000000000   0.8871106500000000  0.2500000000000000  0.0609599000000000   0.6128893500000000  0.7500000000000000  0.5609599000000001   0.1128893500000000  0.7500000000000000  0.9390401000000000   0.1719129300000000  0.2500000000000000  0.7655720100000000   0.6719129300000000  0.2500000000000000  0.7344279899999999   0.8280870700000000  0.7500000000000000  0.2344279900000000   0.3280870700000000  0.7500000000000000  0.2655720100000000   0.2769069800000000  0.2500000000000000  0.6015003800000001   0.7769069800000000  0.2500000000000000  0.8984996199999999   0.7230930200000000  0.7500000000000000  0.3984996200000000   0.2230930200000000  0.7500000000000000  0.1015003800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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