# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d3cadc1-c411-44e6-9a21-d63cd0138711/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 Er2TiO5 / Pnma (62) / materials id 774567](https://mdr.nims.go.jp/datasets/19eb27e8-0631-43cf-9920-c829acc4ca85)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  60</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/POSCAR-unitcell Er Ti O   1.0    10.2010919399999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6249736399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1267769500000000 Er Ti O   8   4  20Direct   0.1183313500000000  0.7500000000000000  0.2750213200000000   0.1355029800000000  0.7500000000000000  0.9438086600000000   0.3644970200000000  0.2500000000000000  0.4438086600000000   0.3816686500000000  0.2500000000000000  0.7750213200000000   0.6183313500000001  0.7500000000000000  0.2249786800000000   0.6355029800000001  0.7500000000000000  0.5561913400000000   0.8644970199999999  0.2500000000000000  0.0561913400000000   0.8816686499999999  0.2500000000000000  0.7249786800000000   0.1712031000000000  0.7500000000000000  0.6176851100000000   0.3287969000000000  0.2500000000000000  0.1176851100000000   0.6712031000000001  0.7500000000000000  0.8823148900000000   0.8287968999999999  0.2500000000000000  0.3823148900000000   0.0060290300000000  0.2500000000000000  0.8949317400000000   0.0013637800000000  0.7500000000000000  0.6537539200000000   0.2245951000000000  0.7500000000000000  0.4545273000000000   0.2469377300000000  0.2500000000000000  0.2707726500000000   0.2381104900000000  0.2500000000000000  0.6149784400000000   0.2618895100000000  0.7500000000000000  0.1149784400000000   0.2530622700000000  0.7500000000000000  0.7707726500000001   0.2754049000000000  0.2500000000000000  0.9545273000000000   0.4986362200000000  0.2500000000000000  0.1537539200000000   0.4939709700000000  0.7500000000000000  0.3949317400000000   0.5060290300000000  0.2500000000000000  0.6050682600000000   0.5013637799999999  0.7500000000000000  0.8462460800000000   0.7245950999999999  0.7500000000000000  0.0454727000000000   0.7469377300000000  0.2500000000000000  0.2292273500000000   0.7381104900000000  0.2500000000000000  0.8850215600000000   0.7618895100000000  0.7500000000000000  0.3850215600000000   0.7530622700000000  0.7500000000000000  0.7292273499999999   0.7754049000000001  0.2500000000000000  0.5454726999999999   0.9986362200000000  0.2500000000000000  0.3462460800000000   0.9939709700000000  0.7500000000000000  0.1050682600000000vasp-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     2     5     2 0.000 0.000 0.000