# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e641368-ff1d-4e5c-b891-74777d5733b1/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 YbTiO3 / Pnma (62) / materials id 754225](https://mdr.nims.go.jp/datasets/86a575d2-cfd0-4a9f-85a2-3b92db6627d5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Ti O   1.0     5.4078855700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4945939600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2482614400000003 Yb Ti O   4   4  12Direct   0.9448439300000000  0.2500000000000000  0.9861575700000000   0.4448439300000000  0.2500000000000000  0.5138424300000000   0.5551560700000000  0.7500000000000000  0.4861575700000000   0.0551560700000000  0.7500000000000000  0.0138424300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5247123600000000  0.2500000000000000  0.0897257300000000   0.7953339699999999  0.5472704100000000  0.2035265000000000   0.7953339699999999  0.9527295900000000  0.2035265000000000   0.2953339700000000  0.9527295900000000  0.2964735000000000   0.2953339700000000  0.5472704100000000  0.2964735000000000   0.0247123600000000  0.2500000000000000  0.4102742700000000   0.9752876400000000  0.7500000000000000  0.5897257300000001   0.7046660300000001  0.4527295900000000  0.7035264999999999   0.7046660300000001  0.0472704100000000  0.7035264999999999   0.2046660300000000  0.0472704100000000  0.7964735000000001   0.2046660300000000  0.4527295900000000  0.7964735000000001   0.4752876400000000  0.7500000000000000  0.9102742699999999vasp-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     3     4 0.000 0.000 0.000