# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/81f2cbd0-c3bf-4210-8f96-2f793b17428f/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 Li4H6Os / R-3c (167) / materials id 642996](https://mdr.nims.go.jp/datasets/fcadef80-f483-4f66-9c0a-b58171cda083)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   6</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </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 Os   1.0     8.1069892600000006    0.0000000000000000    0.0000000000000000    -4.0534946200000004    7.0208586300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9966181200000008 Li H Os  24  36   6Direct   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3899340300000000  0.0000000000000000  0.2500000000000000   0.6100659700000000  0.6100659700000000  0.2500000000000000   0.0000000000000000  0.3899340300000000  0.2500000000000000   0.0566007000000000  0.7232673700000001  0.0833333300000000   0.6666666700000000  0.9433993000000001  0.0833333300000000   0.2767326300000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0566007000000000  0.3333333300000000  0.5833333300000000   0.2767326300000000  0.9433993000000001  0.5833333300000000   0.6666666700000000  0.7232673700000001  0.5833333300000000   0.7232673700000001  0.0566007000000000  0.4166666700000000   0.3333333300000000  0.2767326300000000  0.4166666700000000   0.9433993000000001  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.7232673700000001  0.6666666700000000  0.9166666700000000   0.9433993000000001  0.2767326300000000  0.9166666700000000   0.3333333300000000  0.0566007000000000  0.9166666700000000   0.3899340300000000  0.3899340300000000  0.7500000000000000   0.0000000000000000  0.6100659700000000  0.7500000000000000   0.6100659700000000  0.0000000000000000  0.7500000000000000   0.4815506800000000  0.6241339400000000  0.0675213700000000   0.1425832600000000  0.5184493200000000  0.0675213700000000   0.3758660600000000  0.8574167400000000  0.0675213700000000   0.8148840200000000  0.5240834100000000  0.2341880300000000   0.7091993900000000  0.1851159800000000  0.2341880300000000   0.4759165900000000  0.2908006100000000  0.2341880300000000   0.1851159800000000  0.7091993900000000  0.2658119700000000   0.5240834100000000  0.8148840200000000  0.2658119700000000   0.2908006100000000  0.4759165900000000  0.2658119700000000   0.8517826500000000  0.8092499300000000  0.0991453000000000   0.9574672700000000  0.1482173500000000  0.0991453000000000   0.1907500700000000  0.0425327300000000  0.0991453000000000   0.1482173500000000  0.9574672700000000  0.4008547000000000   0.8092499300000000  0.8517826500000000  0.4008547000000000   0.0425327300000000  0.1907500700000000  0.4008547000000000   0.4815506800000000  0.8574167400000000  0.5675213700000000   0.3758660600000000  0.5184493200000000  0.5675213700000000   0.1425832600000000  0.6241339400000000  0.5675213700000000   0.8517826500000000  0.0425327300000000  0.5991453000000000   0.1907500700000000  0.1482173500000000  0.5991453000000000   0.9574672700000000  0.8092499300000000  0.5991453000000000   0.5184493200000000  0.1425832600000000  0.4324786300000000   0.6241339400000000  0.4815506800000000  0.4324786300000000   0.8574167400000000  0.3758660600000000  0.4324786300000000   0.8148840200000000  0.2908006100000000  0.7341880300000000   0.4759165900000000  0.1851159800000000  0.7341880300000000   0.7091993900000000  0.5240834100000000  0.7341880300000000   0.1482173500000000  0.1907500700000000  0.9008547000000000   0.0425327300000000  0.8517826500000000  0.9008547000000000   0.8092499300000000  0.9574672700000000  0.9008547000000000   0.5184493200000000  0.3758660600000000  0.9324786300000000   0.8574167400000000  0.4815506800000000  0.9324786300000000   0.6241339400000000  0.1425832600000000  0.9324786300000000   0.1851159800000000  0.4759165900000000  0.7658119700000000   0.2908006100000000  0.8148840200000000  0.7658119700000000   0.5240834100000000  0.7091993900000000  0.7658119700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     3     3     2 0.000 0.000 0.000