# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5241110e-e391-431e-8543-d4d3c8b29d0f/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 BaGa2(GeO4)2 / P2_1/c (14) / materials id 540585](https://mdr.nims.go.jp/datasets/50e61233-29a8-4677-94f8-f56c6654e5a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 = 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 Ba Ge Ga O   1.0     8.7709926800000009    0.0000000000000000    0.0006884500000000     0.0000000000000000    9.9632603900000003    0.0000000000000000    -0.0617803900000000    0.0000000000000000    9.3920073399999993 Ba Ge Ga O   4   8   8  32Direct   0.2504152300000000  0.5871072900000001  0.3922818200000000   0.7495847700000000  0.0871072900000000  0.1077181800000000   0.7495847700000000  0.4128927100000000  0.6077181800000000   0.2504152300000000  0.9128927099999999  0.8922818200000000   0.9386630100000000  0.8043325900000000  0.5658785900000001   0.0613369900000000  0.3043325900000000  0.9341214100000000   0.0613369900000000  0.1956674100000000  0.4341214100000000   0.9386630100000000  0.6956674100000000  0.0658785900000000   0.5626858600000000  0.0835256500000000  0.7352069700000000   0.4373141400000000  0.5835256500000000  0.7647930300000000   0.4373141400000000  0.9164743500000000  0.2647930300000000   0.5626858600000000  0.4164743500000000  0.2352069700000000   0.5705344200000000  0.8087706600000000  0.5623332000000000   0.4294655800000000  0.3087706600000000  0.9376668000000000   0.4294655800000000  0.1912293400000000  0.4376668000000000   0.5705344200000000  0.6912293400000000  0.0623332000000000   0.9335497500000000  0.0801105100000000  0.7278738800000000   0.0664502500000000  0.5801105100000000  0.7721261200000000   0.0664502500000000  0.9198894900000000  0.2721261200000000   0.9335497500000000  0.4198894900000000  0.2278738800000000   0.0106773800000000  0.9108714500000000  0.7012017699999999   0.9893226200000000  0.4108714500000000  0.7987982300000001   0.9893226200000000  0.0891285500000000  0.2987982300000000   0.0106773800000000  0.5891285500000000  0.2012017700000000   0.4907190600000000  0.9229364000000000  0.6979608800000000   0.5092809400000000  0.4229364000000000  0.8020391200000000   0.5092809400000000  0.0770636000000000  0.3020391200000000   0.4907190600000000  0.5770636000000000  0.1979608800000000   0.9393883600000000  0.6359837600000000  0.6244124400000000   0.0606116400000000  0.1359837600000000  0.8755875600000000   0.0606116400000000  0.3640162400000000  0.3755875600000000   0.9393883600000000  0.8640162400000000  0.1244124400000000   0.5591148800000000  0.6333998400000000  0.6249743500000000   0.4408851200000000  0.1333998400000000  0.8750256500000000   0.4408851200000000  0.3666001600000000  0.3750256500000000   0.5591148800000000  0.8666001600000000  0.1249743500000000   0.0703895600000000  0.8076379900000000  0.4252092600000000   0.9296104400000000  0.3076379900000000  0.0747907400000000   0.9296104400000000  0.1923620100000000  0.5747907400000001   0.0703895600000000  0.6923620100000001  0.9252092600000000   0.4361430200000000  0.8073872300000000  0.4102737000000000   0.5638569800000000  0.3073872300000000  0.0897263000000000   0.5638569800000000  0.1926127700000000  0.5897262999999999   0.4361430200000000  0.6926127700000000  0.9102737000000000   0.7604422600000000  0.8604251300000000  0.5086670599999998   0.2395577400000000  0.3604251300000000  0.9913329400000001   0.2395577400000000  0.1395748700000000  0.4913329400000000   0.7604422600000000  0.6395748700000000  0.0086670600000000   0.7453928100000000  0.0870258300000000  0.8148593800000000   0.2546071900000000  0.5870258300000000  0.6851406200000000   0.2546071900000000  0.9129741700000000  0.1851406200000000   0.7453928100000000  0.4129741700000000  0.3148593800000000vasp-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     2     2 0.000 0.000 0.000