# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e12db17-ab49-436d-ab20-a2cafe449445/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 K2Li2TiO4 / P2_1/c (14) / materials id 762240](https://mdr.nims.go.jp/datasets/0e614153-4802-44b0-9d8b-35616ae1dba4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_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 K Li Ti O   1.0     5.6401935500000002    0.0000000000000000   -0.0542404100000000     0.0000000000000000    8.3421497299999992    0.0000000000000000    -3.7439597899999999    0.0000000000000000   10.9744272299999999 K Li Ti O   8   8   4  16Direct   0.6716513300000000  0.9936702700000000  0.8261148500000000   0.2838293000000000  0.2962378400000000  0.4051489900000000   0.3283486700000000  0.4936702700000000  0.6738851500000000   0.2838293000000000  0.2037621600000000  0.9051489900000000   0.7161706999999999  0.7962378400000000  0.0948510100000000   0.6716513300000000  0.5063297300000000  0.3261148500000000   0.7161706999999999  0.7037621600000000  0.5948510100000000   0.3283486700000000  0.0063297300000000  0.1738851500000000   0.3690558100000000  0.0161568600000000  0.5702480700000000   0.6309441900000000  0.5161568600000002  0.9297519300000000   0.1040864400000000  0.5593120499999999  0.1956159200000000   0.8959135600000000  0.0593120500000000  0.3043840800000000   0.1040864400000000  0.9406879500000001  0.6956159200000001   0.8959135600000000  0.4406879500000000  0.8043840799999999   0.3690558100000000  0.4838431400000000  0.0702480700000000   0.6309441900000000  0.9838431399999999  0.4297519300000000   0.8850939100000000  0.2956306000000000  0.0797019500000000   0.1149060900000000  0.7956306000000000  0.4202980500000000   0.8850939100000000  0.2043694000000000  0.5797019500000000   0.1149060900000000  0.7043694000000000  0.9202980500000000   0.7824640500000000  0.6601633400000000  0.8461611400000000   0.7934813700000000  0.3010059500000000  0.9134599400000000   0.2676490700000000  0.9774103200000001  0.3891941200000000   0.2010195900000000  0.6049705900000000  0.3686157000000000   0.2065186300000000  0.8010059500000000  0.5865400599999999   0.2175359500000000  0.1601633400000000  0.6538388600000000   0.7989804100000000  0.1049705900000000  0.1313843000000000   0.7323509300000000  0.4774103200000000  0.1108058800000000   0.2676490700000000  0.5225896799999998  0.8891941200000000   0.2010195900000000  0.8950294100000000  0.8686157000000000   0.7824640500000000  0.8398366600000000  0.3461611400000000   0.7934813700000000  0.1989940500000000  0.4134599400000000   0.7989804100000000  0.3950294100000000  0.6313843000000000   0.7323509300000000  0.0225896800000000  0.6108058800000000   0.2065186300000000  0.6989940500000000  0.0865400600000000   0.2175359500000000  0.3398366600000000  0.1538388600000000vasp-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     4     2     2 0.000 0.000 0.000