# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/588f4524-aaf3-445c-a01a-d761a60abf8b/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 Li2Ga2GeS6 / Fdd2 (43) / materials id 554782](https://mdr.nims.go.jp/datasets/da2da7a6-520c-4092-b014-ae7baf688e56)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 Ga Ge S   1.0    12.1772754800000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   22.5732846400000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7685138100000000 Li Ga Ge S  16  16   8  48Direct   0.6700916800000001  0.0481359600000000  0.6074972900000000   0.8299083200000000  0.4518640400000000  0.6074972900000000   0.9200916800000000  0.2018640400000000  0.8574972900000000   0.5799083199999999  0.2981359600000000  0.8574972900000000   0.6700916800000001  0.5481359600000000  0.1074972900000000   0.8299083200000000  0.9518640400000000  0.1074972900000000   0.9200916800000000  0.7018640400000000  0.3574972900000000   0.5799083199999999  0.7981359600000000  0.3574972900000000   0.1700916800000000  0.0481359600000000  0.1074972900000000   0.3299083200000000  0.4518640400000000  0.1074972900000000   0.4200916800000000  0.2018640400000000  0.3574972900000000   0.0799083200000000  0.2981359600000000  0.3574972900000000   0.1700916800000000  0.5481359600000000  0.6074972900000000   0.3299083200000000  0.9518640400000000  0.6074972900000000   0.4200916800000000  0.7018640400000000  0.8574972900000000   0.0799083200000000  0.7981359600000000  0.8574972900000000   0.6374950900000000  0.1346255900000000  0.0485839500000000   0.8625049100000000  0.3653744100000000  0.0485839500000000   0.8874950900000000  0.1153744100000000  0.2985839500000000   0.6125049100000000  0.3846255900000000  0.2985839500000000   0.6374950900000000  0.6346255900000000  0.5485839500000000   0.8625049100000000  0.8653744100000000  0.5485839500000000   0.8874950900000000  0.6153744100000000  0.7985839500000000   0.6125049100000000  0.8846255900000000  0.7985839500000000   0.1374950900000000  0.1346255900000000  0.5485839500000000   0.3625049100000000  0.3653744100000000  0.5485839500000000   0.3874950900000000  0.1153744100000000  0.7985839500000000   0.1125049100000000  0.3846255900000000  0.7985839500000000   0.1374950900000000  0.6346255900000000  0.0485839500000000   0.3625049100000000  0.8653744100000000  0.0485839500000000   0.3874950900000000  0.6153744100000000  0.2985839500000000   0.1125049100000000  0.8846255900000000  0.2985839500000000   0.7500000000000000  0.2500000000000000  0.3440671800000000   0.5000000000000000  0.0000000000000000  0.0940671800000000   0.7500000000000000  0.7500000000000000  0.8440671800000000   0.5000000000000000  0.5000000000000000  0.5940671799999999   0.2500000000000000  0.2500000000000000  0.8440671800000000   0.0000000000000000  0.0000000000000000  0.5940671799999999   0.2500000000000000  0.7500000000000000  0.3440671800000000   0.0000000000000000  0.5000000000000000  0.0940671800000000   0.8042747299999999  0.1751149400000000  0.5316136800000000   0.6003304400000000  0.2282752000000000  0.1640324100000000   0.9457252700000000  0.4251149400000000  0.2816136800000000   0.8503304400000000  0.0217248000000000  0.4140324100000000   0.6957252700000001  0.3248850600000000  0.5316136800000000   0.5650694700000001  0.1330257700000000  0.7442990700000001   0.8996695600000000  0.2717248000000000  0.1640324100000000   0.5542747299999999  0.0748850600000000  0.2816136800000000   0.6496695600000000  0.4782752000000000  0.4140324100000000   0.8150694700000000  0.1169742300000000  0.9942990700000000   0.9349305300000000  0.3669742300000000  0.7442990700000001   0.6849305299999999  0.3830257700000000  0.9942990700000000   0.8042747299999999  0.6751149400000001  0.0316136800000000   0.6003304400000000  0.7282752000000000  0.6640324100000000   0.9457252700000000  0.9251149400000001  0.7816136800000000   0.8503304400000000  0.5217248000000000  0.9140324100000000   0.6957252700000001  0.8248850599999999  0.0316136800000000   0.5650694700000001  0.6330257699999999  0.2442990700000000   0.8996695600000000  0.7717248000000000  0.6640324100000000   0.5542747299999999  0.5748850599999999  0.7816136800000000   0.6496695600000000  0.9782752000000000  0.9140324100000000   0.8150694700000000  0.6169742300000001  0.4942990700000000   0.9349305300000000  0.8669742300000001  0.2442990700000000   0.6849305299999999  0.8830257700000000  0.4942990700000000   0.3042747300000000  0.1751149400000000  0.0316136800000000   0.1003304400000000  0.2282752000000000  0.6640324100000000   0.4457252700000000  0.4251149400000000  0.7816136800000000   0.3503304400000000  0.0217248000000000  0.9140324100000000   0.1957252700000000  0.3248850600000000  0.0316136800000000   0.0650694700000000  0.1330257700000000  0.2442990700000000   0.3996695600000000  0.2717248000000000  0.6640324100000000   0.0542747300000000  0.0748850600000000  0.7816136800000000   0.1496695600000000  0.4782752000000000  0.9140324100000000   0.3150694700000000  0.1169742300000000  0.4942990700000000   0.4349305300000000  0.3669742300000000  0.2442990700000000   0.1849305300000000  0.3830257700000000  0.4942990700000000   0.3042747300000000  0.6751149400000001  0.5316136800000000   0.1003304400000000  0.7282752000000000  0.1640324100000000   0.4457252700000000  0.9251149400000001  0.2816136800000000   0.3503304400000000  0.5217248000000000  0.4140324100000000   0.1957252700000000  0.8248850599999999  0.5316136800000000   0.0650694700000000  0.6330257699999999  0.7442990700000001   0.3996695600000000  0.7717248000000000  0.1640324100000000   0.0542747300000000  0.5748850599999999  0.2816136800000000   0.1496695600000000  0.9782752000000000  0.4140324100000000   0.3150694700000000  0.6169742300000001  0.9942990700000000   0.4349305300000000  0.8669742300000001  0.7442990700000001   0.1849305300000000  0.8830257700000000  0.9942990700000000vasp-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     1     3 0.000 0.000 0.000