# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9d0910bc-b598-46b6-a8fc-655ecffb0d0c/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 K2Ti8O17 / C2/m (12) / materials id 762279](https://mdr.nims.go.jp/datasets/007e2a65-a0fa-4639-9963-9e179487531a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  68</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 = 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 K Ti O   1.0    15.7788337900000002    0.0000000000000000   -0.0443443900000000     0.0000000000000000    3.7732106700000001    0.0000000000000000    -1.2231507100000001    0.0000000000000000   11.9347859799999991 K Ti O   4  16  34Direct   0.9456225000000000  0.5000000000000000  0.6965749500000000   0.5543775000000000  0.0000000000000000  0.3034250500000000   0.4456225000000000  0.0000000000000000  0.6965749500000000   0.0543775000000000  0.5000000000000000  0.3034250500000000   0.8895060600000000  0.0000000000000000  0.4299537700000000   0.8473203499999999  0.0000000000000000  0.1729430300000000   0.8051496499999999  0.0000000000000000  0.9245490400000000   0.7580731600000000  0.0000000000000000  0.6687328900000000   0.7419268400000000  0.5000000000000000  0.3312671100000000   0.6948503500000001  0.5000000000000000  0.0754509600000000   0.6526796500000001  0.5000000000000000  0.8270569700000000   0.6104939400000000  0.5000000000000000  0.5700462300000000   0.3895060600000000  0.5000000000000000  0.4299537700000000   0.3473203500000000  0.5000000000000000  0.1729430300000000   0.3051496500000000  0.5000000000000000  0.9245490400000000   0.2580731600000000  0.5000000000000000  0.6687328900000000   0.2419268400000000  0.0000000000000000  0.3312671100000000   0.1948503500000000  0.0000000000000000  0.0754509600000000   0.1526796500000000  0.0000000000000000  0.8270569700000000   0.1104939400000000  0.0000000000000000  0.5700462300000000   0.9335981500000000  0.0000000000000000  0.2829250800000000   0.8919038700000000  0.0000000000000000  0.0385144600000000   0.8479775800000000  0.0000000000000000  0.7902894200000000   0.8297770200000000  0.0000000000000000  0.5646230800000001   0.8618928200000000  0.5000000000000000  0.4158787500000000   0.8132983000000000  0.5000000000000000  0.1780480000000000   0.7721393200000000  0.5000000000000000  0.9326539000000000   0.7285036600000000  0.5000000000000000  0.6819310199999999   0.7714963400000000  0.0000000000000000  0.3180689800000000   0.7278606800000000  0.0000000000000000  0.0673461000000000   0.6867017000000000  0.0000000000000000  0.8219520000000000   0.6381071800000000  0.0000000000000000  0.5841212499999999   0.6702229800000000  0.5000000000000000  0.4353769200000000   0.6520224200000000  0.5000000000000000  0.2097105800000000   0.6080961300000001  0.5000000000000000  0.9614855400000000   0.5664018500000000  0.5000000000000000  0.7170749199999999   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.4335981500000000  0.5000000000000000  0.2829250800000000   0.3919038700000000  0.5000000000000000  0.0385144600000000   0.3479775800000000  0.5000000000000000  0.7902894200000000   0.3297770200000000  0.5000000000000000  0.5646230800000001   0.3618928200000000  0.0000000000000000  0.4158787500000000   0.3132983000000000  0.0000000000000000  0.1780480000000000   0.2721393200000000  0.0000000000000000  0.9326539000000000   0.2285036600000000  0.0000000000000000  0.6819310199999999   0.2714963400000000  0.5000000000000000  0.3180689800000000   0.2278606800000000  0.5000000000000000  0.0673461000000000   0.1867017000000000  0.5000000000000000  0.8219520000000000   0.1381071800000000  0.5000000000000000  0.5841212499999999   0.1702229800000000  0.0000000000000000  0.4353769200000000   0.1520224200000000  0.0000000000000000  0.2097105800000000   0.1080961300000000  0.0000000000000000  0.9614855400000000   0.0664018500000000  0.0000000000000000  0.7170749199999999   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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