# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/83c6ed21-860d-45f4-8df6-8b19cd183e45/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 LiNdGeO4 / Pbcn (60) / materials id 556814](https://mdr.nims.go.jp/datasets/15888407-69eb-4a8b-b03f-299e8bc8982b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</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 = 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 Nd Ge O   1.0     5.0990393999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8227541400000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3798171699999999 Li Nd Ge O   4   4   4  16Direct   0.5000000000000000  0.7335881700000000  0.2500000000000000   0.5000000000000000  0.2664118300000000  0.7500000000000000   0.0000000000000000  0.7664118300000000  0.7500000000000000   0.0000000000000000  0.2335881700000000  0.2500000000000000   0.5000000000000000  0.3860670200000000  0.2500000000000000   0.5000000000000000  0.6139329800000000  0.7500000000000000   0.0000000000000000  0.8860670200000000  0.2500000000000000   0.0000000000000000  0.1139329800000000  0.7500000000000000   0.5000000000000000  0.8909214500000000  0.7500000000000000   0.5000000000000000  0.1090785500000000  0.2500000000000000   0.0000000000000000  0.3909214500000000  0.7500000000000000   0.0000000000000000  0.6090785500000000  0.2500000000000000   0.2500082600000000  0.9586312000000000  0.5816722599999999   0.2499917400000000  0.4586312000000000  0.5816722599999999   0.6774570799999999  0.7968946600000000  0.5476648399999999   0.6774570799999999  0.2031053400000000  0.0476648400000000   0.8225429200000001  0.7031053400000000  0.0476648400000000   0.3225429200000000  0.2031053400000000  0.4523351600000000   0.3225429200000000  0.7968946600000000  0.9523351600000000   0.7500082600000000  0.4586312000000000  0.9183277400000001   0.8225429200000001  0.2968946600000000  0.5476648399999999   0.2499917400000000  0.5413688000000000  0.0816722600000000   0.2500082600000000  0.0413688000000000  0.0816722600000000   0.1774570800000000  0.2968946600000000  0.9523351600000000   0.7499917400000000  0.9586312000000000  0.9183277400000001   0.7499917400000000  0.0413688000000000  0.4183277400000000   0.7500082600000000  0.5413688000000000  0.4183277400000000   0.1774570800000000  0.7031053400000000  0.4523351600000000vasp-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     4     2     4 0.000 0.000 0.000