# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a95edb4b-0fd0-4322-b39b-42f7922207c8/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 Ba2GeAs2 / P2_1/c (14) / materials id 8195](https://mdr.nims.go.jp/datasets/1a098529-757f-4720-a614-a8a8e21066a7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 = 403.382200     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 Ge As Ba   1.0     8.6961148599999998    0.0000000000000000    0.0059628400000000     0.0000000000000000    9.6235356799999998    0.0000000000000000    -2.1008059399999999    0.0000000000000000    7.3273628300000002 Ge As Ba   4   8   8Direct   0.3595565800000000  0.5351442199999998  0.9767160400000000   0.3595565800000000  0.9648557800000001  0.4767160400000000   0.6404434200000000  0.4648557800000000  0.0232839600000000   0.6404434200000000  0.0351442200000000  0.5232839600000000   0.7560675000000000  0.3982645000000000  0.3352825900000000   0.7645137700000000  0.6001710700000000  0.8342069500000000   0.2354862300000000  0.3998289300000000  0.1657930500000000   0.7645137700000000  0.8998289300000000  0.3342069500000000   0.2439325000000000  0.8982645000000000  0.1647174100000000   0.2439325000000000  0.6017355000000000  0.6647174100000000   0.7560675000000000  0.1017355000000000  0.8352825900000000   0.2354862300000000  0.1001710700000000  0.6657930500000000   0.4804848200000000  0.3379081600000000  0.6024550000000000   0.5195151800000000  0.8379081600000000  0.8975450000000000   0.5195151800000000  0.6620918400000000  0.3975450000000000   0.4804848200000000  0.1620918400000000  0.1024550000000000   0.9983204100000000  0.1406460100000000  0.2439160900000000   0.0016795900000000  0.6406460100000000  0.2560839100000000   0.0016795900000000  0.8593539900000000  0.7560839100000000   0.9983204100000000  0.3593539900000000  0.7439160899999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     3 0.000 0.000 0.000