# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8fb217f8-44f7-4950-b71c-814103ce4c32/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 Li3GaSiO5 / Pna2_1 (33) / materials id 16996](https://mdr.nims.go.jp/datasets/e63a3bf8-6e31-4534-a361-ce6cd6fa7f5f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     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>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 O Si Ga   1.0     5.3831788800000000    0.0000000600000000    0.0000000000000000     0.0000001800000000   15.5716061999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8455727399999997 Li O Si Ga  12  20   4   4Direct   0.8327145300000001  0.4069462000000000  0.5009627900000000   0.1672854700000000  0.5930538000000001  0.0009627900000000   0.6672854800000000  0.9069462000000000  0.0009628000000000   0.3327145200000000  0.0930538000000000  0.5009627999999999   0.3352290000000000  0.5050977000000000  0.5041814200000000   0.6647710000000000  0.4949023000000000  0.0041814200000000   0.1647709800000000  0.0050977000000000  0.0041814300000000   0.8352290200000000  0.9949023000000000  0.5041814300000000   0.3234494000000000  0.6954238100000000  0.5008969599999999   0.6765506000000000  0.3045761900000000  0.0008969600000000   0.1765506100000000  0.1954238000000000  0.0008969600000000   0.8234493899999999  0.8045762000000000  0.5008969599999999   0.6593733100000000  0.2969036300000000  0.5965262800000000   0.3187545100000000  0.8951550900000000  0.1590639700000000   0.8187546400000000  0.6048448300000000  0.1590639100000000   0.6812454900000000  0.1048449100000000  0.6590639700000001   0.8169790800000000  0.0137803200000000  0.1048175500000000   0.1830209200000000  0.9862196800000000  0.6048175499999999   0.6830208500000000  0.5137803000000001  0.6048175700000000   0.3169791500000000  0.4862197000000000  0.1048175700000000   0.3790000500000000  0.1015386200000000  0.1025041300000000   0.6209999500000001  0.8984613800000000  0.6025041300000000   0.1210001400000000  0.6015386200000000  0.6025042000000000   0.8789998600000000  0.3984613800000000  0.1025042000000000   0.8133814200000000  0.1874280100000000  0.1148411000000000   0.1866185800000000  0.8125719900000000  0.6148411000000000   0.6866185000000000  0.6874280300000000  0.6148407300000001   0.3133815000000000  0.3125719700000000  0.1148407300000000   0.8406269500000000  0.7969036800000000  0.0965263000000000   0.1593730500000000  0.2030963200000000  0.5965263000000001   0.1812453600000000  0.3951551700000000  0.6590639100000000   0.3406266900000000  0.7030963700000000  0.0965262800000000   0.1659144200000000  0.4023841800000000  0.0043312900000000   0.8340855800000000  0.5976158200000000  0.5043312900000000   0.3340855800000000  0.9023841700000000  0.5043313400000000   0.6659144200000000  0.0976158300000000  0.0043313400000000   0.3308748600000000  0.3007160300000000  0.4988747200000000   0.6691251400000000  0.6992839700000000  0.9988747200000000   0.1691252000000000  0.8007161000000000  0.9988745700000000   0.8308748000000000  0.1992839000000000  0.4988745700000000vasp-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     4     1     4 0.000 0.000 0.000