# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/214a878f-295d-4c56-941c-a5c14da43bfb/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 LiNdTiO4 / P4/nmm (129) / materials id 10520](https://mdr.nims.go.jp/datasets/ae13e7a4-1e97-4af1-ae25-71e17abeef59)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  18</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Li O Ti Nd   1.0     3.7076514299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7076514299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0272658400000001 Li O Ti Nd   2   8   2   2Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.9237652300000000   0.5000000000000000  0.0000000000000000  0.0762347700000000   0.0000000000000000  0.5000000000000000  0.5609453900000000   0.5000000000000000  0.0000000000000000  0.4390546100000000   0.0000000000000000  0.0000000000000000  0.7503471300000000   0.5000000000000000  0.5000000000000000  0.7503471300000000   0.5000000000000000  0.5000000000000000  0.2496528700000000   0.0000000000000000  0.0000000000000000  0.2496528700000000   0.0000000000000000  0.5000000000000000  0.7094620899999999   0.5000000000000000  0.0000000000000000  0.2905379100000000   0.0000000000000000  0.5000000000000000  0.1162817600000000   0.5000000000000000  0.0000000000000000  0.8837182400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5     5     2 0.000 0.000 0.000