# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/25b7c6e0-4be7-411d-beca-85cb5fdcab01/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 LiBeH3 / Cmcm (63) / materials id 977148](https://mdr.nims.go.jp/datasets/b4859d6b-576d-4a5f-8995-d3d803e980ce)

## 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>  24</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  72</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 = 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 Be H   1.0    10.0726067900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7928491199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2584079199999998 Li Be H  12  12  36Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1712890900000000  0.0000000000000000  0.0000000000000000   0.3287109100000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1712890900000000  0.0000000000000000  0.5000000000000000   0.3287109100000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6712890899999999  0.5000000000000000  0.0000000000000000   0.8287109100000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6712890899999999  0.5000000000000000  0.5000000000000000   0.8287109100000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0791363900000000  0.7500000000000000   0.1218302800000000  0.7122166100000000  0.7500000000000000   0.3781697200000000  0.2122166100000000  0.7500000000000000   0.0000000000000000  0.9208636100000001  0.2500000000000000   0.1218302800000000  0.2877833900000000  0.2500000000000000   0.3781697200000000  0.7877833900000000  0.2500000000000000   0.5000000000000000  0.5791363899999999  0.7500000000000000   0.6218302800000000  0.2122166100000000  0.7500000000000000   0.8781697200000000  0.7122166100000000  0.7500000000000000   0.5000000000000000  0.4208636100000000  0.2500000000000000   0.6218302800000000  0.7877833900000000  0.2500000000000000   0.8781697200000000  0.2877833900000000  0.2500000000000000   0.0000000000000000  0.1910640300000000  0.9030687500000000   0.1786542700000000  0.6551886000000000  0.9006787400000000   0.3213457300000000  0.1551886000000000  0.9006787400000000   0.0000000000000000  0.5855995400000000  0.7500000000000000   0.1240092600000000  0.9589133100000000  0.7500000000000000   0.3759907400000000  0.4589133100000000  0.7500000000000000   0.1786542700000000  0.6551886000000000  0.5993212600000000   0.3213457300000000  0.1551886000000000  0.5993212600000000   0.0000000000000000  0.1910640300000000  0.5969312500000000   0.0000000000000000  0.8089359700000001  0.4030687500000000   0.1786542700000000  0.3448114000000000  0.4006787400000000   0.3213457300000000  0.8448114000000000  0.4006787400000000   0.0000000000000000  0.4144004600000000  0.2500000000000000   0.1240092600000000  0.0410866900000000  0.2500000000000000   0.3759907400000000  0.5410866900000000  0.2500000000000000   0.1786542700000000  0.3448114000000000  0.0993212600000000   0.3213457300000000  0.8448114000000000  0.0993212600000000   0.0000000000000000  0.8089359700000001  0.0969312500000000   0.5000000000000000  0.6910640299999999  0.9030687500000000   0.6786542700000000  0.1551886000000000  0.9006787400000000   0.8213457300000000  0.6551886000000000  0.9006787400000000   0.5000000000000000  0.0855995400000000  0.7500000000000000   0.6240092600000000  0.4589133100000000  0.7500000000000000   0.8759907400000000  0.9589133100000000  0.7500000000000000   0.6786542700000000  0.1551886000000000  0.5993212600000000   0.8213457300000000  0.6551886000000000  0.5993212600000000   0.5000000000000000  0.6910640299999999  0.5969312500000000   0.5000000000000000  0.3089359700000000  0.4030687500000000   0.6786542700000000  0.8448114000000000  0.4006787400000000   0.8213457300000000  0.3448114000000000  0.4006787400000000   0.5000000000000000  0.9144004600000000  0.2500000000000000   0.6240092600000000  0.5410866900000000  0.2500000000000000   0.8759907400000000  0.0410866900000000  0.2500000000000000   0.6786542700000000  0.8448114000000000  0.0993212600000000   0.8213457300000000  0.3448114000000000  0.0993212600000000   0.5000000000000000  0.3089359700000000  0.0969312500000000vasp-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     3     2 0.000 0.000 0.000