# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82a25c97-527d-4a1f-bc55-d23bf59fab63/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(SnAs2)2 / P2_1/c (14) / materials id 17470](https://mdr.nims.go.jp/datasets/0d679420-6174-4d2c-9dea-261da3b4df31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 As Sn Ba   1.0     8.0337909199999995    0.0000000000000000    0.0057872000000000     0.0000000000000000   19.7511973099999985    0.0000000000000000    -2.9922076000000000    0.0000000000000000    7.3320226799999997 As Sn Ba  16   8  12Direct   0.9989168500000000  0.5642667200000000  0.7471306000000000   0.0010831500000000  0.0642667200000000  0.7528694000000000   0.0010831500000000  0.4357332800000000  0.2528694000000000   0.9989168500000000  0.9357332800000000  0.2471306000000000   0.4990572000000000  0.5530451100000000  0.2482126900000000   0.5009428000000000  0.0530451100000000  0.2517873100000000   0.5009428000000000  0.4469548900000000  0.7517873100000000   0.4990572000000000  0.9469548900000000  0.7482126900000000   0.5323427400000000  0.8173199400000000  0.2150510400000000   0.4676572600000000  0.3173199400000000  0.2849489600000000   0.4676572600000000  0.1826800600000000  0.7849489600000000   0.5323427400000000  0.6826800600000000  0.7150510400000001   0.9862346300000000  0.1994054600000000  0.2847787400000000   0.9862346300000000  0.3005945400000000  0.7847787400000000   0.0137653700000000  0.8005945400000000  0.7152212600000001   0.0137653700000000  0.6994054599999999  0.2152212600000000   0.2913561100000000  0.3773438000000000  0.4754131900000000   0.7086438900000001  0.8773438000000000  0.0245868100000000   0.7086438900000001  0.6226562000000000  0.5245868100000000   0.2913561100000000  0.1226562000000000  0.9754131900000000   0.1845527800000000  0.2580280100000000  0.6006573300000000   0.1845527800000000  0.2419719900000000  0.1006573300000000   0.8154472200000000  0.7419719900000000  0.3993426700000000   0.8154472200000000  0.7580280100000000  0.8993426700000000   0.2877633300000000  0.6826570400000000  0.9918440700000000   0.7122366700000000  0.1826570400000000  0.5081559300000000   0.7122366700000000  0.3173429600000000  0.0081559300000000   0.2877633300000000  0.8173429600000000  0.4918440700000000   0.7620469200000000  0.5610518400000000  0.0063145800000000   0.2379530800000000  0.0610518400000000  0.4936854200000000   0.2379530800000000  0.4389481600000000  0.9936854200000000   0.7620469200000000  0.9389481600000000  0.5063145800000000   0.2413610000000000  0.5642606200000000  0.4878051900000000   0.7586390000000001  0.0642606200000000  0.0121948100000000   0.7586390000000001  0.4357393800000000  0.5121948100000000   0.2413610000000000  0.9357393800000000  0.9878051900000000vasp-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     3     1     3 0.000 0.000 0.000