# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18254f88-5a6b-4d3e-83ee-7de1bae963a0/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 CaTiO3 / R-3 (148) / materials id 754701](https://mdr.nims.go.jp/datasets/78e57b7e-991a-4eaf-924d-a8324613462f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ca Ti O   1.0     5.2726490400000001    0.0000000000000000    0.0000000000000000    -2.6363245200000001    4.5662480199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8993974599999994 Ca Ti O   6   6  18Direct   0.6666666700000000  0.3333333300000000  0.9698213000000000   0.6666666700000000  0.3333333300000000  0.6968453700000000   0.3333333300000000  0.6666666700000000  0.3031546300000000   0.3333333300000000  0.6666666700000000  0.0301787000000000   0.0000000000000000  0.0000000000000000  0.6364879600000000   0.0000000000000000  0.0000000000000000  0.3635120400000000   0.0000000000000000  0.0000000000000000  0.8503742300000000   0.3333333300000000  0.6666666700000000  0.8162924300000001   0.6666666700000000  0.3333333300000000  0.1837075700000000   0.0000000000000000  0.0000000000000000  0.1496257700000000   0.3333333300000000  0.6666666700000000  0.5170409000000000   0.6666666700000000  0.3333333300000000  0.4829591000000000   0.6555336400000000  0.9338632200000000  0.9087717600000000   0.2783295700000000  0.3444663600000000  0.9087717600000000   0.2671965500000000  0.9449962400000000  0.7578949000000000   0.0661367800000000  0.7216704300000000  0.9087717600000000   0.0550037600000000  0.3222003100000000  0.7578949000000000   0.6777996900000001  0.7328034500000000  0.7578949000000000   0.3222003100000000  0.2671965500000000  0.2421051000000000   0.9449962400000000  0.6777996900000001  0.2421051000000000   0.9338632200000000  0.2783295700000000  0.0912282400000000   0.7328034500000000  0.0550037600000000  0.2421051000000000   0.7216704300000000  0.6555336400000000  0.0912282400000000   0.3444663600000000  0.0661367800000000  0.0912282400000000   0.9888669800000000  0.6005298900000000  0.5754384299999999   0.6116629099999999  0.0111330200000000  0.5754384299999999   0.6005298900000000  0.6116629099999999  0.4245615700000000   0.3994701100000000  0.3883370900000000  0.5754384299999999   0.3883370900000000  0.9888669800000000  0.4245615700000000   0.0111330200000000  0.3994701100000000  0.4245615700000000vasp-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