# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/28d76c12-c343-4fd9-af7d-6db123269f19/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 / P2_1/c (14) / materials id 560104](https://mdr.nims.go.jp/datasets/6c40776b-cbd1-4fd9-ab03-9ceb90949ce7)

## 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>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Ta Ge O   1.0     7.6144480000000003    0.0000000000000000   -0.0047796300000000     0.0000000000000000    8.0825900100000005    0.0000000000000000    -3.7343939700000002    0.0000000000000000    6.5419998399999999 Li Ta Ge O   4   4   4  20Direct   0.7496981800000000  0.4421106000000000  0.7923863300000000   0.2503018200000000  0.5578894000000000  0.2076136700000000   0.2503018200000000  0.9421106000000000  0.7076136700000000   0.7496981800000000  0.0578894000000000  0.2923863300000000   0.2503816900000000  0.2578753900000000  0.4949270800000000   0.7496183100000000  0.7578753900000000  0.0050729200000000   0.2503816900000000  0.2421246100000000  0.9949270800000000   0.7496183100000000  0.7421246100000001  0.5050729199999999   0.7497741400000000  0.1124748300000000  0.7411208000000000   0.7497741400000000  0.3875251700000000  0.2411208000000000   0.2502258600000000  0.8875251700000000  0.2588792000000000   0.2502258600000000  0.6124748300000000  0.7588792000000000   0.7457439200000000  0.5112815300000000  0.0484270100000000   0.2542560800000000  0.0112815300000000  0.4515729900000000   0.2484656000000000  0.0131803300000000  0.0685118900000000   0.0511217900000000  0.7443296600000000  0.1520272600000000   0.2486688700000000  0.3181655500000000  0.2480624100000000   0.7515343999999999  0.9868196700000000  0.9314881100000000   0.2486688700000000  0.1818344500000000  0.7480624100000000   0.7513311300000001  0.6818344500000000  0.7519375900000000   0.5514805199999999  0.2437952700000000  0.1515573900000000   0.2484656000000000  0.4868196700000000  0.5685118900000000   0.7515343999999999  0.5131803300000000  0.4314881100000000   0.0511217900000000  0.7556703400000000  0.6520272600000000   0.7457439200000000  0.9887184700000000  0.5484270099999999   0.7513311300000001  0.8181655500000000  0.2519375900000000   0.4485194800000000  0.7437952700000000  0.3484426100000000   0.9488782100000001  0.2443296600000000  0.3479727400000000   0.2542560800000000  0.4887184700000000  0.9515729900000000   0.9488782100000001  0.2556703400000000  0.8479727400000000   0.4485194800000000  0.7562047300000000  0.8484426100000000   0.5514805199999999  0.2562047300000000  0.6515573900000000vasp-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