# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/065391de-fc6a-4413-8781-805b4ecbf29c/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 LiTa3O8 / Pmmn (59) / materials id 559908](https://mdr.nims.go.jp/datasets/e13ad27a-8fde-4806-8527-feb838ad3155)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  64</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 O   1.0     7.6481638700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.6883053900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9339150699999994 Li Ta O   8  24  64Direct   0.5000000000000000  0.7529277200000000  0.4662555400000000   0.5000000000000000  0.2470722800000000  0.4662555400000000   0.5000000000000000  0.8340661700000001  0.9086572100000000   0.0000000000000000  0.7470722800000000  0.5337444600000000   0.0000000000000000  0.2529277200000000  0.5337444600000000   0.5000000000000000  0.1659338300000000  0.9086572100000000   0.0000000000000000  0.6659338299999999  0.0913427900000000   0.0000000000000000  0.3340661700000000  0.0913427900000000   0.7488904599999999  0.8105703399999999  0.1886471400000000   0.7473335200000000  0.1172451900000000  0.6082649500000000   0.7511095400000000  0.6894296600000001  0.8113528600000000   0.7511095400000000  0.3105703400000000  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0.7824434500000000  0.9253741700000000  0.1264976100000000   0.7037353399999999  0.7302973900000000  0.3401827800000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2175565500000000  0.0746258300000000  0.1264976100000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.1091041500000000  0.6034978900000000   0.7037353399999999  0.2697026100000000  0.3401827800000000   0.0000000000000000  0.0000000000000000  0.9073390300000000   0.0000000000000000  0.5000000000000000  0.0114476400000000   0.5000000000000000  0.5000000000000000  0.6572833600000000   0.2824434500000000  0.4253741700000000  0.8735023900000000   0.5000000000000000  0.2878293500000000  0.8039320900000000   0.7962646600000001  0.2302973900000000  0.6598172200000000   0.0000000000000000  0.5000000000000000  0.6998209600000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7943593300000000  0.5896631900000000  0.1852606400000000   0.0000000000000000  0.3260619800000000  0.8528358400000000   0.2962646600000000  0.7302973900000000  0.3401827800000000   0.5000000000000000  0.1739380200000000  0.1471641600000000vasp-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     1     2 0.000 0.000 0.000