# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c25da8f8-9aca-44e6-90cc-9a5325f43d2a/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 Li2GeO3 / Cmc2_1 (36) / materials id 15349](https://mdr.nims.go.jp/datasets/b8826b23-4b21-407c-a627-16197d0dee5c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</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>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 Ge   1.0     9.6029630499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4552653199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8441230400000004 Li O Ge   8  12   4Direct   0.1749919700000000  0.6587799400000001  0.9896108000000000   0.3250080300000000  0.8412200599999999  0.4896108000000000   0.1749919700000000  0.3412200600000000  0.4896108000000000   0.3250080300000000  0.1587799400000000  0.9896108000000000   0.6749919700000000  0.1587799400000000  0.9896108000000000   0.8250080300000000  0.3412200600000000  0.4896108000000000   0.6749919700000000  0.8412200599999999  0.4896108000000000   0.8250080300000000  0.6587799400000001  0.9896108000000000   0.0000000000000000  0.8634391900000000  0.1233625300000000   0.3463148400000000  0.1810793100000000  0.5909061200000000   0.1536851600000000  0.6810793100000000  0.5909061200000000   0.0000000000000000  0.1365608100000000  0.6233625300000001   0.3463148400000000  0.8189206900000000  0.0909061200000000   0.1536851600000000  0.3189206900000000  0.0909061200000000   0.5000000000000000  0.3634391900000000  0.1233625300000000   0.8463148400000000  0.6810793100000000  0.5909061200000000   0.6536851600000000  0.1810793100000000  0.5909061200000000   0.5000000000000000  0.6365608100000000  0.6233625300000001   0.8463148400000000  0.3189206900000000  0.0909061200000000   0.6536851600000000  0.8189206900000000  0.0909061200000000   0.0000000000000000  0.8202679200000000  0.4975036300000000   0.0000000000000000  0.1797320800000000  0.9975036300000000   0.5000000000000000  0.3202679200000000  0.4975036300000000   0.5000000000000000  0.6797320800000000  0.9975036300000000vasp-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     2     4     4 0.000 0.000 0.000