# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1d23e28-d743-46fa-bc21-d66d6a84dbf1/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 LiTaGeO5 / C2/c (15) / materials id 6478](https://mdr.nims.go.jp/datasets/60a39cb8-7377-4396-9f5a-0fa331545310)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ge Ta   1.0     7.6049104200000004    0.0000000000000000   -0.0090187400000000     0.0000000000000000    8.1121347600000000    0.0000000000000000    -3.6976048100000001    0.0000000000000000    6.5260183500000002 Li O Ge Ta   4  20   4   4Direct   0.5000000000000000  0.8073143600000000  0.7500000000000000   0.5000000000000000  0.1926856400000000  0.2500000000000000   0.0000000000000000  0.3073143600000000  0.7500000000000000   0.0000000000000000  0.6926856400000000  0.2500000000000000   0.4984886400000000  0.7377412400000001  0.0573472300000000   0.5015113600000001  0.2622587600000000  0.9426527700000000   0.4984886400000000  0.2622587600000000  0.5573472300000000   0.3014534900000000  0.9954164100000000  0.6512507300000000   0.5000000000000000  0.5670624799999999  0.7500000000000000   0.5000000000000000  0.4329375200000000  0.2500000000000000   0.6985465100000000  0.9954164100000000  0.8487492700000000   0.3014534900000000  0.0045835900000000  0.1512507300000000   0.6985465100000000  0.0045835900000000  0.3487492700000000   0.5015113600000001  0.7377412400000001  0.4426527700000000   0.9984886400000000  0.2377412400000000  0.0573472300000000   0.0015113600000000  0.7622587600000000  0.9426527700000000   0.9984886400000000  0.7622587600000000  0.5573472300000000   0.8014534900000000  0.4954164100000000  0.6512507300000000   0.0000000000000000  0.0670624800000000  0.7500000000000000   0.0000000000000000  0.9329375200000000  0.2500000000000000   0.1985465100000000  0.4954164100000000  0.8487492700000000   0.8014534900000000  0.5045835900000000  0.1512507300000000   0.1985465100000000  0.5045835900000000  0.3487492700000000   0.0015113600000000  0.2377412400000000  0.4426527700000000   0.5000000000000000  0.8611246000000000  0.2500000000000000   0.5000000000000000  0.1388754000000000  0.7500000000000000   0.0000000000000000  0.3611246000000000  0.2500000000000000   0.0000000000000000  0.6388754000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2     3 0.000 0.000 0.000