# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0bcf880c-30d2-4143-af24-51906fdbab5e/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 Ba3(SiAs2)2 / C2/c (15) / materials id 11692](https://mdr.nims.go.jp/datasets/1877236b-ea1b-458f-ae01-fbfaa38a1891)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</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 = 375.246300     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 Si As Ba   1.0     9.5043251800000004    0.0000000000000000    0.0046445800000000     0.0000000000000000   17.4588129599999995    0.0000000000000000    -4.1489742300000003    0.0000000000000000    6.4721340500000002 Si As Ba   8  16  12Direct   0.3509355500000000  0.1811647100000000  0.1555252500000000   0.6490644500000000  0.1811647100000000  0.3444747500000000   0.1490644500000000  0.3188352900000000  0.8444747500000001   0.8509355500000000  0.3188352900000000  0.6555252499999999   0.8509355500000000  0.6811647100000000  0.1555252500000000   0.1490644500000000  0.6811647100000000  0.3444747500000000   0.6490644500000000  0.8188352900000000  0.8444747500000001   0.3509355500000000  0.8188352900000000  0.6555252499999999   0.2550144300000000  0.3019502700000000  0.2075639900000000   0.7449855700000000  0.3019502700000000  0.2924360100000000   0.7389905100000000  0.0713198600000000  0.2542344900000000   0.2610094900000000  0.0713198600000000  0.2457655100000000   0.7610094900000000  0.4286801400000000  0.7457655100000000   0.2389905100000000  0.4286801400000000  0.7542344900000000   0.7550144300000000  0.1980497300000000  0.7075639899999999   0.2449855700000000  0.1980497300000000  0.7924360100000000   0.7550144300000000  0.8019502700000000  0.2075639900000000   0.2449855700000000  0.8019502700000000  0.2924360100000000   0.2389905100000000  0.5713198600000000  0.2542344900000000   0.7610094900000000  0.5713198600000000  0.2457655100000000   0.2610094900000000  0.9286801400000000  0.7457655100000000   0.7389905100000000  0.9286801400000000  0.7542344900000000   0.2550144300000000  0.6980497299999999  0.7075639899999999   0.7449855700000000  0.6980497299999999  0.7924360100000000   0.0000000000000000  0.0566094700000000  0.7500000000000000   0.5000000000000000  0.4433905300000000  0.2500000000000000   0.0000000000000000  0.4336871700000000  0.2500000000000000   0.5000000000000000  0.0663128300000000  0.7500000000000000   0.0000000000000000  0.1895397100000000  0.2500000000000000   0.5000000000000000  0.3104602900000000  0.7500000000000000   0.5000000000000000  0.5566094699999999  0.7500000000000000   0.0000000000000000  0.9433905299999999  0.2500000000000000   0.5000000000000000  0.9336871700000000  0.2500000000000000   0.0000000000000000  0.5663128300000000  0.7500000000000000   0.5000000000000000  0.6895397100000000  0.2500000000000000   0.0000000000000000  0.8104602900000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     3 0.000 0.000 0.000