# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71f35593-a617-4571-ae68-52455b0e602f/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(Si2P3)2 / P2_1/m (11) / materials id 27887](https://mdr.nims.go.jp/datasets/e33cde48-4461-4d2a-b47f-ae834ae88847)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     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>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 = 331.552000     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 = 331.552000     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 Si P Ba   1.0     7.5180742599999997    0.0000000000000000   -0.0002598300000000     0.0000000000000000    7.2407372800000003    0.0000000000000000    -1.8792794200000000    0.0000000000000000   11.3449497600000004 Si P Ba   8  12   6Direct   0.0231671800000000  0.5771729100000000  0.5917400600000000   0.9768328200000000  0.0771729100000000  0.4082599400000000   0.9768328200000000  0.4228270900000000  0.4082599400000000   0.0231671800000000  0.9228270900000000  0.5917400600000000   0.6734416900000000  0.2500000000000000  0.2032262000000000   0.8219403000000001  0.7500000000000000  0.7963989600000000   0.3265583100000000  0.7500000000000000  0.7967738000000000   0.1780597000000000  0.2500000000000000  0.2036010400000000   0.7912407700000000  0.0028725800000000  0.6819813600000000   0.2087592300000000  0.5028725800000000  0.3180186400000000   0.6042534800000000  0.7500000000000000  0.9141050900000000   0.3957465200000000  0.2500000000000000  0.0858949100000000   0.1026284500000000  0.7500000000000000  0.9126946300000001   0.8973715500000000  0.2500000000000000  0.0873053700000000   0.2999579400000000  0.4969895000000000  0.6822563100000000   0.7000420600000000  0.9969895000000000  0.3177436900000000   0.7000420600000000  0.5030105000000000  0.3177436900000000   0.2999579400000000  0.0030105000000000  0.6822563100000000   0.7912407700000000  0.4971274200000000  0.6819813600000000   0.2087592300000000  0.9971274200000000  0.3180186400000000   0.4977949300000000  0.2500000000000000  0.4907613400000000   0.5022050700000000  0.7500000000000000  0.5092386600000001   0.0877383300000000  0.2500000000000000  0.8527611300000000   0.9122616700000000  0.7500000000000000  0.1472388700000000   0.5921853100000001  0.2500000000000000  0.8640803300000000   0.4078146900000000  0.7500000000000000  0.1359196700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     3     2 0.000 0.000 0.000