# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bb2b869-9a90-481a-ba33-5c2efda5776f/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 BaNaIn2(PO4)3 / P2_13 (198) / materials id 677179](https://mdr.nims.go.jp/datasets/fafb1d11-dedb-4cf9-8053-128af682a8f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Ba Na In P O   1.0    10.1684776299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1684776299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1684776299999999 Ba Na In P O   4   4   8  12  48Direct   0.1935330500000000  0.3064669500000000  0.6935330500000000   0.3064669500000000  0.6935330500000000  0.1935330500000000   0.6935330500000000  0.1935330500000000  0.3064669500000000   0.8064669500000000  0.8064669500000000  0.8064669500000000   0.0777807100000000  0.0777807100000000  0.0777807100000000   0.4222192900000000  0.9222192900000000  0.5777807100000000   0.5777807100000000  0.4222192900000000  0.9222192900000000   0.9222192900000000  0.5777807100000000  0.4222192900000000   0.0889697400000000  0.9110302600000000  0.4110302600000000   0.1706849400000000  0.6706849400000000  0.8293150600000000   0.3293150600000000  0.3293150600000000  0.3293150600000000   0.4110302600000000  0.0889697400000000  0.9110302600000000   0.5889697400000000  0.5889697400000000  0.5889697400000000   0.6706849400000000  0.8293150600000000  0.1706849400000000   0.8293150600000000  0.1706849400000000  0.6706849400000000   0.9110302600000000  0.4110302600000000  0.0889697400000000   0.0124031400000000  0.2241260900000000  0.3736717600000000   0.1263282400000000  0.9875968600000000  0.7241260899999999   0.2241260900000000  0.3736717600000000  0.0124031400000000   0.2758739100000000  0.6263282400000000  0.5124031400000000   0.3736717600000000  0.0124031400000000  0.2241260900000000   0.4875968600000000  0.7758739100000001  0.8736717600000000   0.5124031400000000  0.2758739100000000  0.6263282400000000   0.6263282400000000  0.5124031400000000  0.2758739100000000   0.7241260899999999  0.1263282400000000  0.9875968600000000   0.7758739100000001  0.8736717600000000  0.4875968600000000   0.8736717600000000  0.4875968600000000  0.7758739100000001   0.9875968600000000  0.7241260899999999  0.1263282400000000   0.0185671100000000  0.0845811600000000  0.3109143800000000   0.0123182300000000  0.0863998400000000  0.7234458500000001   0.0458527900000000  0.8214154000000000  0.2254938300000000   0.0771396900000000  0.8495638500000000  0.7659459200000001   0.0845811600000000  0.3109143800000000  0.0185671100000000   0.0863998400000000  0.7234458500000001  0.0123182300000000   0.1504361500000000  0.2659459200000000  0.4228603100000000   0.1785846000000000  0.7254938300000000  0.4541472100000000   0.2234458500000000  0.4876817700000000  0.9136001600000000   0.1890856200000000  0.9814328900000000  0.5845811599999999   0.2254938300000000  0.0458527900000000  0.8214154000000000   0.2340540800000000  0.5771396900000000  0.6504361500000000   0.2659459200000000  0.4228603100000000  0.1504361500000000   0.2745061700000000  0.9541472100000000  0.3214154000000000   0.3109143800000000  0.0185671100000000  0.0845811600000000   0.2765541500000000  0.5123182300000000  0.4136001600000000   0.3214154000000000  0.2745061700000000  0.9541472100000000   0.3495638500000000  0.7340540799999999  0.9228603100000000   0.4136001600000000  0.2765541500000000  0.5123182300000000   0.4154188400000000  0.6890856200000000  0.5185671100000000   0.4228603100000000  0.1504361500000000  0.2659459200000000   0.4541472100000000  0.1785846000000000  0.7254938300000000   0.4876817700000000  0.9136001600000000  0.2234458500000000   0.4814328900000000  0.9154188400000000  0.8109143800000000   0.5185671100000000  0.4154188400000000  0.6890856200000000   0.5123182300000000  0.4136001600000000  0.2765541500000000   0.5458527900000000  0.6785846000000000  0.7745061700000000   0.5771396900000000  0.6504361500000000  0.2340540800000000   0.5845811599999999  0.1890856200000000  0.9814328900000000   0.5863998400000000  0.7765541499999999  0.9876817700000000   0.6504361500000000  0.2340540800000000  0.5771396900000000   0.6785846000000000  0.7745061700000000  0.5458527900000000   0.7234458500000001  0.0123182300000000  0.0863998400000000   0.6890856200000000  0.5185671100000000  0.4154188400000000   0.7254938300000000  0.4541472100000000  0.1785846000000000   0.7340540799999999  0.9228603100000000  0.3495638500000000   0.7659459200000001  0.0771396900000000  0.8495638500000000   0.7745061700000000  0.5458527900000000  0.6785846000000000   0.8109143800000000  0.4814328900000000  0.9154188400000000   0.7765541499999999  0.9876817700000000  0.5863998400000000   0.8214154000000000  0.2254938300000000  0.0458527900000000   0.8495638500000000  0.7659459200000001  0.0771396900000000   0.9136001600000000  0.2234458500000000  0.4876817700000000   0.9154188400000000  0.8109143800000000  0.4814328900000000   0.9228603100000000  0.3495638500000000  0.7340540799999999   0.9541472100000000  0.3214154000000000  0.2745061700000000   0.9876817700000000  0.5863998400000000  0.7765541499999999   0.9814328900000000  0.5845811599999999  0.1890856200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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