# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f72fa1f6-596e-4aed-8302-c3619e18894b/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 Cd(AgO2)2 / I4_1/amd (141) / materials id 754454](https://mdr.nims.go.jp/datasets/dcbca738-06dd-4b7e-814e-06ba363ae00e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 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>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  64</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 Ag O   1.0     5.8925076599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8925076599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4821517699999998 Cd Ag O   4   8  16Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.5000000000000000  0.8750000000000000   0.7500000000000000  0.5000000000000000  0.8750000000000000   0.0000000000000000  0.7500000000000000  0.6250000000000000   0.0000000000000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.0000000000000000  0.3750000000000000   0.2500000000000000  0.0000000000000000  0.3750000000000000   0.5000000000000000  0.2500000000000000  0.1250000000000000   0.5000000000000000  0.7500000000000000  0.1250000000000000   0.0000000000000000  0.2696592700000000  0.8680602900000001   0.5000000000000000  0.2696592700000000  0.8819397100000000   0.2303407300000000  0.5000000000000000  0.6319397099999999   0.7696592700000000  0.5000000000000000  0.6319397099999999   0.5000000000000000  0.7303407300000000  0.8819397100000000   0.0000000000000000  0.7303407300000000  0.8680602900000001   0.7696592700000000  0.0000000000000000  0.6180602900000001   0.2303407300000000  0.0000000000000000  0.6180602900000001   0.5000000000000000  0.7696592700000000  0.3680602900000000   0.0000000000000000  0.7696592700000000  0.3819397100000000   0.7303407300000000  0.0000000000000000  0.1319397100000000   0.2696592700000000  0.0000000000000000  0.1319397100000000   0.0000000000000000  0.2303407300000000  0.3819397100000000   0.5000000000000000  0.2303407300000000  0.3680602900000000   0.2696592700000000  0.5000000000000000  0.1180602900000000   0.7303407300000000  0.5000000000000000  0.1180602900000000vasp-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     2 0.000 0.000 0.000