# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59a6ffb0-6010-4a13-8fbb-63fba2c4903b/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 LiNbGeO5 / Pnma (62) / materials id 6456](https://mdr.nims.go.jp/datasets/b54ea945-a67e-4beb-9142-75b78b579c0b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 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>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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/POSCAR-unitcell Li O Ge Nb   1.0     7.7829816300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7425529700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5319668399999999 Li O Ge Nb   4  20   4   4Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1249515300000000  0.9593984400000000  0.2698088700000000   0.8879237000000000  0.2500000000000000  0.3361811000000000   0.1120763000000000  0.7500000000000000  0.6638189000000000   0.6120763000000000  0.7500000000000000  0.8361811000000000   0.3879237000000000  0.2500000000000000  0.1638189000000000   0.3750484700000000  0.0406015600000000  0.7698088700000000   0.6249515299999999  0.5406015600000000  0.2301911300000000   0.5563847900000001  0.2500000000000000  0.5024215200000000   0.6831103800000000  0.2500000000000000  0.9982509500000000   0.3168896200000000  0.7500000000000000  0.0017490500000000   0.8168896200000000  0.7500000000000000  0.4982509500000000   0.1831103800000000  0.2500000000000000  0.5017490499999999   0.9436152100000000  0.7500000000000000  0.0024215200000000   0.4436152100000000  0.7500000000000000  0.4975784800000000   0.6249515299999999  0.9593984400000000  0.2301911300000000   0.0563847900000000  0.2500000000000000  0.9975784800000000   0.1249515300000000  0.5406015600000000  0.2698088700000000   0.8750484700000000  0.0406015600000000  0.7301911300000000   0.3750484700000000  0.4593984400000000  0.7698088700000000   0.8750484700000000  0.4593984400000000  0.7301911300000000   0.1312193300000000  0.7500000000000000  0.1338938900000000   0.6312193300000000  0.7500000000000000  0.3661061100000000   0.3687806700000000  0.2500000000000000  0.6338938900000000   0.8687806700000000  0.2500000000000000  0.8661061100000000   0.1612724300000000  0.2500000000000000  0.2275010500000000   0.6612724300000000  0.2500000000000000  0.2724989500000000   0.3387275700000000  0.7500000000000000  0.7275010500000000   0.8387275700000000  0.7500000000000000  0.7724989500000000vasp-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     3     3     3 0.000 0.000 0.000