# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c105dbf-d5ac-4cd4-acbc-9aafd8e99f23/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 K2Ti6O13 / C2/m (12) / materials id 8065](https://mdr.nims.go.jp/datasets/6cc0e44c-54d7-4287-8cb7-c6d263208778)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  78</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  36</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O K Ti   1.0    15.6445027999999997    0.0000000000000000    0.0409874100000000     0.0000000000000000    3.7910858400000000    0.0000000000000000    -1.5751910600000001    0.0000000000000000    8.9806767199999999 O K Ti  26   4  12Direct   0.3322018200000000  0.5000000000000000  0.0830120800000000   0.1677981800000000  0.0000000000000000  0.9169879200000000   0.1415564500000000  0.5000000000000000  0.1133171500000000   0.3584435500000000  0.0000000000000000  0.8866828500000000   0.3648675500000000  0.5000000000000000  0.3833500500000000   0.1351324500000000  0.0000000000000000  0.6166499500000000   0.2032627400000000  0.5000000000000000  0.4283305600000000   0.2967372600000000  0.0000000000000000  0.5716694400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2388640500000000  0.0000000000000000  0.2415026300000000   0.2611359500000000  0.5000000000000000  0.7584973699999999   0.0778183900000000  0.0000000000000000  0.2912592900000000   0.4221816100000000  0.5000000000000000  0.7087407100000001   0.8322018200000000  0.0000000000000000  0.0830120800000000   0.6677981800000000  0.5000000000000000  0.9169879200000000   0.6415564499999999  0.0000000000000000  0.1133171500000000   0.8584435500000001  0.5000000000000000  0.8866828500000000   0.8648675500000000  0.0000000000000000  0.3833500500000000   0.6351324500000000  0.5000000000000000  0.6166499500000000   0.7032627400000000  0.0000000000000000  0.4283305600000000   0.7967372600000000  0.5000000000000000  0.5716694400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7388640500000000  0.5000000000000000  0.2415026300000000   0.7611359500000000  0.0000000000000000  0.7584973699999999   0.5778183900000000  0.5000000000000000  0.2912592900000000   0.9221816100000000  0.0000000000000000  0.7087407100000001   0.0458651000000000  0.5000000000000000  0.7552289000000000   0.4541349000000000  0.0000000000000000  0.2447711000000000   0.5458651000000000  0.0000000000000000  0.7552289000000000   0.9541349000000000  0.5000000000000000  0.2447711000000000   0.2673627200000000  0.5000000000000000  0.2241927700000000   0.2326372800000000  0.0000000000000000  0.7758072300000000   0.3284997800000000  0.5000000000000000  0.5627224399999999   0.1715002200000000  0.0000000000000000  0.4372775600000000   0.3852423000000000  0.5000000000000000  0.9033339100000000   0.1147577000000000  0.0000000000000000  0.0966660900000000   0.7673627199999999  0.0000000000000000  0.2241927700000000   0.7326372800000001  0.5000000000000000  0.7758072300000000   0.8284997800000000  0.0000000000000000  0.5627224399999999   0.6715002200000000  0.5000000000000000  0.4372775600000000   0.8852423000000000  0.0000000000000000  0.9033339100000000   0.6147577000000000  0.5000000000000000  0.0966660900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1     5     2 0.000 0.000 0.000