# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aaf9b8f0-53ec-4f56-820a-4db78d638c80/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 Ca2CeO4 / Pbam (55) / materials id 755597](https://mdr.nims.go.jp/datasets/9661242d-07a0-4420-86b4-fea4e07d07b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     6 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>  12</c><c>Ce</c><c>    140.11500000</c><c>     12.00000000</c><c>  PAW_PBE Ce 23Dec2003                  </c></rc>    <rc><c>  48</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 Ce O   1.0     5.7687865499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8210814600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.5023825300000002 Ca Ce O   4   2   8Direct   0.0599327100000000  0.6783234600000000  0.5000000000000000   0.4400672900000000  0.1783234600000000  0.5000000000000000   0.5599327100000000  0.8216765400000000  0.5000000000000000   0.9400672900000000  0.3216765400000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1564563100000000  0.2040831200000000  0.0000000000000000   0.2410685100000000  0.9613474700000000  0.5000000000000000   0.2589314900000000  0.4613474700000000  0.5000000000000000   0.3435436900000000  0.7040831200000000  0.0000000000000000   0.6564563100000000  0.2959168800000000  0.0000000000000000   0.7410685100000001  0.5386525300000000  0.5000000000000000   0.7589314899999999  0.0386525300000000  0.5000000000000000   0.8435436900000000  0.7959168800000000  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     2     6 0.000 0.000 0.000