# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63f98957-251e-437f-a9fe-6cf20b1d7523/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 YbCO3 / Pnma (62) / materials id 755213](https://mdr.nims.go.jp/datasets/9e3db3f2-5fc2-4863-bd4d-f470cab2e76e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </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 Yb C O   1.0     5.4901621799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8350920500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7078556400000000 Yb C O   4   4  12Direct   0.7608118400000000  0.7500000000000000  0.4152258000000000   0.7391881600000000  0.2500000000000000  0.9152258000000000   0.2608118400000000  0.7500000000000000  0.0847742000000000   0.2391881600000000  0.2500000000000000  0.5847742000000000   0.9098777000000000  0.7500000000000000  0.7634854700000000   0.5901223000000000  0.2500000000000000  0.2634854700000000   0.4098777000000000  0.7500000000000000  0.7365145300000000   0.0901223000000000  0.2500000000000000  0.2365145300000000   0.9089722800000000  0.5193301500000000  0.6785467500000000   0.9089722800000000  0.9806698500000000  0.6785467500000000   0.8965355300000000  0.7500000000000000  0.9299207200000000   0.6034644700000000  0.2500000000000000  0.4299207200000000   0.5910277200000000  0.4806698500000000  0.1785467500000000   0.5910277200000000  0.0193301500000000  0.1785467500000000   0.4089722800000000  0.9806698500000000  0.8214532500000000   0.4089722800000000  0.5193301500000000  0.8214532500000000   0.3965355300000000  0.7500000000000000  0.5700792800000001   0.1034644700000000  0.2500000000000000  0.0700792800000000   0.0910277200000000  0.0193301500000000  0.3214532500000000   0.0910277200000000  0.4806698500000000  0.3214532500000000vasp-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     3 0.000 0.000 0.000