# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6bc46cb9-d395-4a1c-8593-054e6f40e113/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 TiCdF6 / R-3 (148) / materials id 623024](https://mdr.nims.go.jp/datasets/89132556-a738-4434-8ccb-f299ed9bff4b)

## 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>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ti Cd F   1.0     5.4317291599999997    0.0000002500000000    0.0000000000000000    -2.7158648099999998    4.7040153199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.2508892300000003 Ti Cd F   3   3  18Direct   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.4104271500000000  0.3788726600000000  0.7573324299999999   0.3648878500000000  0.0770938200000000  0.9093342400000000   0.9684454900000000  0.5895728499999999  0.7573324299999999   0.6211273399999999  0.0315545100000000  0.7573324299999999   0.9229061800000000  0.2877940000000000  0.9093342400000000   0.7122060000000000  0.6351121500000000  0.9093342400000000   0.0770938200000000  0.7122060000000000  0.0906657600000000   0.0315545100000000  0.4104271500000000  0.2426675700000000   0.6351121500000000  0.9229061800000000  0.0906657600000000   0.2877940000000000  0.3648878500000000  0.0906657600000000   0.5895728499999999  0.6211273399999999  0.2426675700000000   0.3788726600000000  0.9684454900000000  0.2426675700000000   0.7437604900000000  0.0455393300000000  0.4239990900000000   0.6982211800000000  0.7437604900000000  0.5760009100000000   0.3017788200000000  0.2562395100000000  0.4239990900000000   0.9544606700000000  0.6982211800000000  0.4239990900000000   0.2562395100000000  0.9544606700000000  0.5760009100000000   0.0455393300000000  0.3017788200000000  0.5760009100000000vasp-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