# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb76cb31-dd98-40f6-95cb-ef757fb749cd/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 LiTaSiO5 / P2_1/c (14) / materials id 560297](https://mdr.nims.go.jp/datasets/b8ef7dd1-56d6-4ec8-825b-327f2d45cfd6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Si O   1.0     7.4549653600000001    0.0000000000000000   -0.0035015400000000     0.0000000000000000    7.9088607599999996    0.0000000000000000    -3.6631856500000000    0.0000000000000000    6.5100444800000004 Li Ta Si O   4   4   4  20Direct   0.7503266500000000  0.5663966200000000  0.3053703700000000   0.2496733500000000  0.4336033800000000  0.6946296300000000   0.7503266500000000  0.9336033800000000  0.8053703700000000   0.2496733500000000  0.0663966200000000  0.1946296300000000   0.7486430500000000  0.2592649700000000  0.0057107400000000   0.7486430500000000  0.2407350300000000  0.5057107400000000   0.2513569500000000  0.7407350300000000  0.9942892600000000   0.2513569500000000  0.7592649700000000  0.4942892600000000   0.2505647400000000  0.3899992500000000  0.2595006100000000   0.2505647400000000  0.1100007500000000  0.7595006100000000   0.7494352600000000  0.8899992500000000  0.2404993900000000   0.7494352600000000  0.6100007500000000  0.7404993900000000   0.4431791000000000  0.2429151000000000  0.8539847500000000   0.2487145600000000  0.6731988099999999  0.7474278200000000   0.9448054900000000  0.7392691800000000  0.8520780800000000   0.7512854400000000  0.3268011900000000  0.2525721800000000   0.7359855700000000  0.4876388400000000  0.9097474600000000   0.7580048699999999  0.0083328300000000  0.0656375300000000   0.2640144300000000  0.5123611600000000  0.0902525400000000   0.9448054900000000  0.7607308200000000  0.3520780800000000   0.4431791000000000  0.2570849000000000  0.3539847500000000   0.7359855700000000  0.0123611600000000  0.4097474600000000   0.0551945100000000  0.2392691800000000  0.6479219199999999   0.2419951300000000  0.5083328300000001  0.4343624700000000   0.7512854400000000  0.1731988100000000  0.7525721800000000   0.7580048699999999  0.4916671700000000  0.5656375300000001   0.2487145600000000  0.8268011900000000  0.2474278200000000   0.2640144300000000  0.9876388400000000  0.5902525400000000   0.0551945100000000  0.2607308200000000  0.1479219200000000   0.2419951300000000  0.9916671700000000  0.9343624699999999   0.5568209000000000  0.7570848999999999  0.1460152500000000   0.5568209000000000  0.7429151000000001  0.6460152500000000vasp-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