# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02cd14c9-187a-421f-8e90-e23b61313127/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 LiAsO3 / C2/c (15) / materials id 559767](https://mdr.nims.go.jp/datasets/c4b55ca7-8c4d-4432-8b02-4a46677cc2e6)

## 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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</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 As O   1.0    10.1201054799999994    0.0000000000000000    0.1093640900000000     0.0000000000000000    9.2712331500000005    0.0000000000000000    -1.8323891000000001    0.0000000000000000    4.8999801800000000 Li As O   8   8  24Direct   0.0000000000000000  0.2164172000000000  0.2500000000000000   0.0000000000000000  0.8978553000000000  0.2500000000000000   0.0000000000000000  0.7835828000000000  0.7500000000000000   0.0000000000000000  0.1021447000000000  0.7500000000000000   0.5000000000000000  0.7164172000000000  0.2500000000000000   0.5000000000000000  0.3978553000000000  0.2500000000000000   0.5000000000000000  0.2835828000000000  0.7500000000000000   0.5000000000000000  0.6021447000000000  0.7500000000000000   0.7910163500000000  0.4035329600000000  0.7632747800000000   0.2089836500000000  0.5964670400000001  0.2367252200000000   0.2089836500000000  0.4035329600000000  0.7367252200000001   0.7910163500000000  0.5964670400000001  0.2632747800000000   0.2910163500000000  0.9035329599999999  0.7632747800000000   0.7089836500000000  0.0964670400000000  0.2367252200000000   0.7089836500000000  0.9035329599999999  0.7367252200000001   0.2910163500000000  0.0964670400000000  0.2632747800000000   0.8623764899999999  0.5362309300000000  0.0171934000000000   0.3817796500000000  0.4164373100000000  0.8583570200000000   0.8709196400000000  0.7500703700000000  0.3742033200000000   0.1376235100000000  0.4637690700000000  0.9828066000000000   0.6182203500000000  0.4164373100000000  0.6416429800000000   0.1290803600000000  0.2499296300000000  0.6257966800000000   0.3817796500000000  0.5835626899999999  0.3583570200000000   0.1376235100000000  0.5362309300000000  0.4828066000000000   0.8709196400000000  0.2499296300000000  0.8742033200000000   0.8623764899999999  0.4637690700000000  0.5171934000000000   0.6182203500000000  0.5835626899999999  0.1416429800000000   0.1290803600000000  0.7500703700000000  0.1257966800000000   0.3623764900000000  0.0362309300000000  0.0171934000000000   0.8817796500000000  0.9164373100000001  0.8583570200000000   0.3709196400000000  0.2500703700000000  0.3742033200000000   0.6376235100000001  0.9637690700000000  0.9828066000000000   0.1182203500000000  0.9164373100000001  0.6416429800000000   0.6290803600000000  0.7499296300000000  0.6257966800000000   0.8817796500000000  0.0835626900000000  0.3583570200000000   0.6376235100000001  0.0362309300000000  0.4828066000000000   0.3709196400000000  0.7499296300000000  0.8742033200000000   0.3623764900000000  0.9637690700000000  0.5171934000000000   0.1182203500000000  0.0835626900000000  0.1416429800000000   0.6290803600000000  0.2500703700000000  0.1257966800000000vasp-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     2     4 0.000 0.000 0.000