# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7413939-f74d-48d0-8ab8-2ae9926f861d/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 TiO2 / Pbcn (60) / materials id 775938](https://mdr.nims.go.jp/datasets/5ae74bbf-3f89-4c45-b9d0-0df35182d6fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  96</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 Ti O   1.0     4.5401667799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5095653499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8386326299999993 Ti O  12  24Direct   0.9997416400000000  0.3598159800000000  0.0839982300000000   0.0000000000000000  0.0420924400000000  0.2500000000000000   0.0002583600000000  0.3598159800000000  0.4160017700000000   0.0000000000000000  0.9579075600000000  0.7500000000000000   0.9997416400000000  0.6401840200000000  0.5839982300000000   0.0002583600000000  0.6401840200000000  0.9160017700000000   0.5002583600000000  0.1401840200000000  0.5839982300000000   0.5000000000000000  0.5420924400000000  0.2500000000000000   0.5000000000000000  0.4579075600000000  0.7500000000000000   0.4997416400000000  0.1401840200000000  0.9160017700000000   0.4997416400000000  0.8598159800000000  0.4160017700000000   0.5002583600000000  0.8598159800000000  0.0839982300000000   0.2080981400000000  0.6316702100000000  0.0300035900000000   0.2080981400000000  0.3683297900000000  0.5300035900000000   0.2745963900000000  0.1627889100000000  0.6956052900000000   0.2745963900000000  0.8372110900000000  0.1956052900000000   0.2155536300000000  0.0901102100000000  0.3626441400000000   0.2155536300000000  0.9098897900000000  0.8626441400000000   0.2844463700000000  0.5901102100000000  0.3626441400000000   0.2844463700000000  0.4098897900000000  0.8626441400000000   0.2254036100000000  0.3372110900000000  0.1956052900000000   0.2254036100000000  0.6627889100000000  0.6956052900000000   0.2919018600000000  0.8683297900000000  0.5300035900000000   0.2919018600000000  0.1316702100000000  0.0300035900000000   0.7080981399999999  0.1316702100000000  0.4699964100000000   0.7080981399999999  0.8683297900000000  0.9699964100000000   0.7745963900000000  0.3372110900000000  0.3043947100000000   0.7745963900000000  0.6627889100000000  0.8043947100000000   0.7155536300000001  0.5901102100000000  0.1373558600000000   0.7155536300000001  0.4098897900000000  0.6373558600000000   0.7844463699999999  0.0901102100000000  0.1373558600000000   0.7844463699999999  0.9098897900000000  0.6373558600000000   0.7254036100000000  0.1627889100000000  0.8043947100000000   0.7254036100000000  0.8372110900000000  0.3043947100000000   0.7919018600000001  0.3683297900000000  0.9699964100000000   0.7919018600000001  0.6316702100000000  0.4699964100000000vasp-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     4     4     1 0.000 0.000 0.000