# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/690362b6-1537-4eca-89fb-19ae5ca016c0/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 Cs3BAs2 / C2/c (15) / materials id 573658](https://mdr.nims.go.jp/datasets/028986a7-2eeb-465d-af24-5c0caf13d352)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 = 414.198200     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 Cs B As   1.0     9.9144172400000006    0.0000000000000000   -0.0121369000000000     0.0000000000000000    9.7449407800000003    0.0000000000000000    -3.4560947899999999    0.0000000000000000    9.3406659800000007 Cs B As  12   4   8Direct   0.7042142800000000  0.5539097200000000  0.9816474900000000   0.0000000000000000  0.3479897200000000  0.2500000000000000   0.2957857200000000  0.4460902800000000  0.0183525100000000   0.0000000000000000  0.6520102800000001  0.7500000000000000   0.7042142800000000  0.4460902800000000  0.4816474900000000   0.2957857200000000  0.5539097200000000  0.5183525099999999   0.2042142800000000  0.0539097200000000  0.9816474900000000   0.5000000000000000  0.8479897199999999  0.2500000000000000   0.7957857200000000  0.9460902800000000  0.0183525100000000   0.5000000000000000  0.1520102800000000  0.7500000000000000   0.2042142800000000  0.9460902800000000  0.4816474900000000   0.7957857200000000  0.0539097200000000  0.5183525099999999   0.0000000000000000  0.7130042700000000  0.2500000000000000   0.0000000000000000  0.2869957300000000  0.7500000000000000   0.5000000000000000  0.2130042700000000  0.2500000000000000   0.5000000000000000  0.7869957300000000  0.7500000000000000   0.1228993600000000  0.2845780500000000  0.6438104200000000   0.1228993600000000  0.7154219500000000  0.1438104200000000   0.8771006400000000  0.2845780500000000  0.8561895800000000   0.8771006400000000  0.7154219500000000  0.3561895800000000   0.6228993600000000  0.7845780500000000  0.6438104200000000   0.6228993600000000  0.2154219500000000  0.1438104200000000   0.3771006400000000  0.7845780500000000  0.8561895800000000   0.3771006400000000  0.2154219500000000  0.3561895800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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