# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/990b8131-4ce5-4460-9db4-bbe7653547d5/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 Li3AlGeO5 / Pna2_1 (33) / materials id 6765](https://mdr.nims.go.jp/datasets/aa193fc8-01ad-4b08-9b87-9d2c35d3cd26)

## 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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Al Ge   1.0     5.3921517200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7663521699999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8688015299999998 Li O Al Ge  12  20   4   4Direct   0.3208215300000000  0.9006407700000000  0.4916104600000000   0.6791784700000000  0.0993592300000000  0.9916104600000000   0.1791784700000000  0.4006407700000000  0.9916104600000000   0.8208215300000000  0.5993592300000000  0.4916104600000000   0.8388034000000000  0.0034527100000000  0.4941209800000000   0.1611966000000000  0.9965472900000000  0.9941209800000000   0.6611966000000000  0.5034527100000000  0.9941209800000000   0.3388034000000000  0.4965472900000000  0.4941209800000000   0.8347757099999999  0.1989380000000000  0.4903835000000000   0.1652242900000000  0.8010619999999999  0.9903835000000000   0.6652242900000001  0.6989380000000001  0.9903835000000000   0.3347757100000000  0.3010620000000000  0.4903835000000000   0.1404865300000000  0.7891797800000000  0.5854657200000000   0.8132943300000000  0.3913283300000000  0.1275295400000000   0.3132943300000000  0.1086716700000000  0.1275295400000000   0.1867056700000000  0.6086716700000000  0.6275295400000001   0.3174705000000000  0.5069661700000000  0.0967693400000000   0.6825295000000000  0.4930338300000000  0.5967693400000000   0.1825295000000000  0.0069661700000000  0.5967693400000000   0.8174705000000000  0.9930338300000000  0.0967693400000000   0.8521501200000000  0.6032060500000000  0.0932309600000000   0.1478498800000000  0.3967939500000000  0.5932309600000000   0.6478498800000000  0.1032060500000000  0.5932309600000000   0.3521501200000000  0.8967939500000000  0.0932309600000000   0.3156623300000000  0.6910261200000001  0.1234694400000000   0.6843376700000000  0.3089738800000000  0.6234694400000000   0.1843376700000000  0.1910261200000000  0.6234694400000000   0.8156623300000000  0.8089738800000000  0.1234694400000000   0.3595134700000000  0.2891797800000000  0.0854657200000000   0.6404865300000000  0.7108202200000000  0.5854657200000000   0.6867056700000000  0.8913283300000000  0.6275295400000001   0.8595134700000000  0.2108202200000000  0.0854657200000000   0.3263306900000000  0.7016814499999999  0.4896852900000000   0.6736693100000000  0.2983185500000000  0.9896852900000001   0.1736693100000000  0.2016814500000000  0.9896852900000001   0.8263306900000000  0.7983185500000000  0.4896852900000000   0.1600138400000000  0.5968644599999999  0.9947347800000000   0.8399861600000000  0.4031355400000000  0.4947347800000000   0.3399861600000000  0.0968644600000000  0.4947347800000000   0.6600138400000000  0.9031355400000000  0.9947347800000000vasp-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