# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9704170-350c-40c1-b5ed-9afa1368b6f6/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 Ba3As14 / P2_1/c (14) / materials id 524](https://mdr.nims.go.jp/datasets/4af02f0d-06a9-4ab6-83cf-7e59c6fcf49e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 112</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  24</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 Ba   1.0     6.8379263400000001    0.0000000000000000   -0.0172635700000000     0.0000000000000000   13.4844934399999996    0.0000000000000000    -6.8314482400000003    0.0000000000000000    9.8811705700000001 As Ba  28   6Direct   0.2975369100000000  0.5058035800000000  0.1857227200000000   0.7024630900000000  0.0058035800000000  0.3142772800000000   0.7024630900000000  0.4941964200000000  0.8142772800000000   0.2975369100000000  0.9941964200000000  0.6857227200000000   0.0341219300000000  0.3591497200000000  0.1365031800000000   0.9658780700000000  0.8591497200000000  0.3634968200000000   0.9658780700000000  0.6408502800000000  0.8634968199999999   0.0341219300000000  0.1408502800000000  0.6365031800000001   0.3869041000000000  0.5604489000000000  0.8266485700000000   0.6130959000000000  0.0604489000000000  0.6733514300000000   0.6130959000000000  0.4395511000000000  0.1733514300000000   0.3869041000000000  0.9395511000000000  0.3266485700000000   0.6545145299999999  0.1891836400000000  0.9805585999999999   0.3454854700000000  0.6891836400000000  0.5194414000000001   0.3454854700000000  0.8108163600000000  0.0194414000000000   0.6545145299999999  0.3108163600000000  0.4805586000000000   0.3237017700000000  0.0767420300000000  0.8777354900000000   0.6762982300000000  0.5767420300000000  0.6222645099999999   0.6762982300000000  0.9232579700000000  0.1222645100000000   0.3237017700000000  0.4232579700000000  0.3777354900000000   0.2509606400000000  0.2198059000000000  0.1304737000000000   0.7490393600000000  0.7198059000000000  0.3695263000000000   0.7490393600000000  0.7801941000000000  0.8695263000000000   0.2509606400000000  0.2801941000000000  0.6304737000000000   0.6577702300000000  0.2206920900000000  0.7810705000000000   0.3422297700000000  0.7206920900000000  0.7189295000000000   0.3422297700000000  0.7793079100000000  0.2189295000000000   0.6577702300000000  0.2793079100000000  0.2810705000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1711923100000000  0.1572251700000000  0.3706329800000000   0.8288076900000000  0.6572251700000000  0.1293670200000000   0.8288076900000000  0.8427748300000000  0.6293670200000000   0.1711923100000000  0.3427748300000000  0.8706329800000000vasp-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     2 0.000 0.000 0.000