# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/554b6e49-3bce-4123-ad41-f50b1f21c12e/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 Cd4OF6 / P4_2/nmc (137) / materials id 28855](https://mdr.nims.go.jp/datasets/e5055d9a-4b35-4810-9333-c65694bdea18)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   4</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 Cd F O   1.0     7.5163701999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5163701999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4240279100000004 Cd F O   8  12   2Direct   0.5000000000000000  0.7515763200000000  0.8026426700000000   0.7484236799999999  0.0000000000000000  0.3026426700000000   0.2515763200000000  0.0000000000000000  0.3026426700000000   0.5000000000000000  0.2484236800000000  0.8026426700000000   0.0000000000000000  0.7484236799999999  0.6973573300000000   0.0000000000000000  0.2515763200000000  0.6973573300000000   0.7515763200000000  0.5000000000000000  0.1973573300000000   0.2484236800000000  0.5000000000000000  0.1973573300000000   0.2865600500000000  0.2865600500000000  0.5000000000000000   0.2134399500000000  0.7865600500000001  0.0000000000000000   0.7865600500000001  0.2134399500000000  0.0000000000000000   0.7134399499999999  0.7134399499999999  0.5000000000000000   0.2134399500000000  0.2134399500000000  0.0000000000000000   0.2865600500000000  0.7134399499999999  0.5000000000000000   0.7134399499999999  0.2865600500000000  0.5000000000000000   0.7865600500000001  0.7865600500000001  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0730097600000000   0.5000000000000000  0.0000000000000000  0.5730097599999999   0.0000000000000000  0.5000000000000000  0.4269902400000000   0.0000000000000000  0.5000000000000000  0.9269902400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     3     3     4 0.000 0.000 0.000