# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a7bcf6d-b0db-44d5-84cf-12d81911bc8c/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 TiCdO3 / R-3 (148) / materials id 13641](https://mdr.nims.go.jp/datasets/1f1d029f-8c5e-4353-a040-d36ec44f60c6)

## 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>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </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 O Ti Cd   1.0     5.2450636900000003    0.0000000000000000    0.0000000000000000    -2.6225318400000002    4.5423584000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8456736100000004 O Ti Cd  18   6   6Direct   0.0567704100000000  0.7112588900000000  0.9074539800000000   0.2887411100000000  0.3455115100000000  0.9074539800000000   0.6544884900000000  0.9432295900000000  0.9074539800000000   0.2765629300000000  0.9554077700000000  0.7592126900000000   0.6788448499999999  0.7234370700000000  0.7592126900000000   0.0445922300000000  0.3211551500000000  0.7592126900000000   0.7234370700000000  0.0445922300000000  0.2407873100000000   0.9554077700000000  0.6788448499999999  0.2407873100000000   0.3211551500000000  0.2765629300000000  0.2407873100000000   0.9432295900000000  0.2887411100000000  0.0925460200000000   0.3455115100000000  0.0567704100000000  0.0925460200000000   0.7112588900000000  0.6544884900000000  0.0925460200000000   0.3901037400000000  0.3779255600000000  0.5741206400000001   0.6220744400000000  0.0121781800000000  0.5741206400000001   0.9878218200000000  0.6098962600000000  0.5741206400000001   0.6098962600000000  0.6220744400000000  0.4258793600000000   0.0121781800000000  0.3901037400000000  0.4258793600000000   0.3779255600000000  0.9878218200000000  0.4258793600000000   0.3333333300000000  0.6666666700000000  0.8162633699999999   0.0000000000000000  0.0000000000000000  0.8504033000000000   0.0000000000000000  0.0000000000000000  0.1495967000000000   0.6666666700000000  0.3333333300000000  0.1837366300000000   0.6666666700000000  0.3333333300000000  0.4829300300000000   0.3333333300000000  0.6666666700000000  0.5170699700000000   0.6666666700000000  0.3333333300000000  0.6966310700000000   0.6666666700000000  0.3333333300000000  0.9700355899999999   0.3333333300000000  0.6666666700000000  0.0299644100000000   0.3333333300000000  0.6666666700000000  0.3033689300000000   0.0000000000000000  0.0000000000000000  0.3632977400000000   0.0000000000000000  0.0000000000000000  0.6367022600000001vasp-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