# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a62bd56e-7a4a-48bf-b8d0-cf3af8596057/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 Li3H6Rh / Pnma (62) / materials id 733455](https://mdr.nims.go.jp/datasets/29f24ff6-422f-40be-ae4b-4efae5f5672c)

## 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>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </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 Rh   1.0     8.3149260300000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6724786800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4655983500000005 Li H Rh  12  24   4Direct   0.4559700000000000  0.7500000000000000  0.8692310000000000   0.9559700000000000  0.7500000000000000  0.6307690000000000   0.5440300000000000  0.2500000000000000  0.1307690000000000   0.0440300000000000  0.2500000000000000  0.3692310000000000   0.1017057600000000  0.7500000000000000  0.9744908100000000   0.6017057600000000  0.7500000000000000  0.5255091900000000   0.8982942400000000  0.2500000000000000  0.0255091900000000   0.3982942400000000  0.2500000000000000  0.4744908100000000   0.2768608700000000  0.7500000000000000  0.2507221400000000   0.7768608700000000  0.7500000000000000  0.2492778600000000   0.7231391300000001  0.2500000000000000  0.7492778600000001   0.2231391300000000  0.2500000000000000  0.7507221400000000   0.1540482000000000  0.4997326800000000  0.5330795400000000   0.6540482000000001  0.0002673200000000  0.9669204600000000   0.8459518000000000  0.9997326800000000  0.4669204600000000   0.3459518000000000  0.5002673200000001  0.0330795400000000   0.8459518000000000  0.5002673200000001  0.4669204600000000   0.3459518000000000  0.9997326800000000  0.0330795400000000   0.1540482000000000  0.0002673200000000  0.5330795400000000   0.6540482000000001  0.4997326800000000  0.9669204600000000   0.3991992200000000  0.5055689999999999  0.6724358800000000   0.8991992200000000  0.9944310000000000  0.8275641200000000   0.6008007799999999  0.0055690000000000  0.3275641200000000   0.1008007800000000  0.4944310000000000  0.1724358800000000   0.6008007799999999  0.4944310000000000  0.3275641200000000   0.1008007800000000  0.0055690000000000  0.1724358800000000   0.3991992200000000  0.9944310000000000  0.6724358800000000   0.8991992200000000  0.5055689999999999  0.8275641200000000   0.3852353700000000  0.7500000000000000  0.4399336000000000   0.8852353700000000  0.7500000000000000  0.0600664000000000   0.6147646300000000  0.2500000000000000  0.5600664000000000   0.1147646300000000  0.2500000000000000  0.9399336000000000   0.1729453700000000  0.7500000000000000  0.7650212900000000   0.6729453700000000  0.7500000000000000  0.7349787100000000   0.8270546300000000  0.2500000000000000  0.2349787100000000   0.3270546300000000  0.2500000000000000  0.2650212900000000   0.2757921500000000  0.7500000000000000  0.6014896000000001   0.7757921500000000  0.7500000000000000  0.8985104000000000   0.7242078500000000  0.2500000000000000  0.3985104000000000   0.2242078500000000  0.2500000000000000  0.1014896000000000vasp-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