# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ec8d097-0b71-40a8-9674-dd77d9b96b8b/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 La2GeO5 / P2_1/c (14) / materials id 638261](https://mdr.nims.go.jp/datasets/baea08f9-2bc6-4536-abd5-28e7624b7155)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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>  80</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 La Ge O   1.0     9.5630490899999998    0.0000000000000000    0.0025298200000000     0.0000000000000000    7.4267005099999999    0.0000000000000000    -2.1125139599999998    0.0000000000000000    6.7324308100000003 La Ge O   8   4  20Direct   0.3823835700000000  0.6450782500000001  0.0838021000000000   0.3823835700000000  0.8549217500000000  0.5838021000000000   0.9771742600000000  0.3750999300000000  0.7648011800000000   0.6176164300000000  0.3549217500000000  0.9161979000000000   0.9771742600000000  0.1249000700000000  0.2648011800000000   0.0228257400000000  0.6249000700000000  0.2351988200000000   0.6176164300000000  0.1450782500000000  0.4161979000000000   0.0228257400000000  0.8750999300000000  0.7351988199999999   0.2978279600000000  0.4108892400000000  0.5408556099999999   0.2978279600000000  0.0891107600000000  0.0408556100000000   0.7021720400000000  0.9108892400000000  0.9591443900000000   0.7021720400000000  0.5891107600000001  0.4591443900000000   0.5906013900000000  0.7742829600000000  0.4451623800000000   0.1084166200000000  0.1379301700000000  0.9892940800000000   0.8915833800000000  0.8620698300000000  0.0107059200000000   0.8861376900000000  0.1202800900000000  0.5506774900000000   0.4093986100000000  0.2257170400000000  0.5548376200000000   0.1084166200000000  0.3620698300000000  0.4892940800000000   0.6301728799999999  0.0458436500000000  0.7481930000000000   0.1138623100000000  0.8797199099999999  0.4493225100000000   0.3698271200000000  0.5458436500000000  0.7518070000000000   0.2911704300000000  0.9216723900000000  0.8557739100000000   0.4093986100000000  0.2742829600000000  0.0548376200000000   0.8861376900000000  0.3797199100000000  0.0506774900000000   0.6301728799999999  0.4541563500000000  0.2481930000000000   0.5906013900000000  0.7257170399999999  0.9451623800000000   0.3698271200000000  0.9541563500000000  0.2518070000000000   0.1138623100000000  0.6202800900000001  0.9493225100000000   0.7088295700000000  0.0783276100000000  0.1442260900000000   0.7088295700000000  0.4216723900000000  0.6442260900000000   0.8915833800000000  0.6379301700000000  0.5107059199999999   0.2911704300000000  0.5783276100000000  0.3557739100000000vasp-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     3     3 0.000 0.000 0.000