# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6a655359-e7c8-432e-8e18-7ef87c033541/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 Ba2ZnO3 / C2/c (15) / materials id 17911](https://mdr.nims.go.jp/datasets/b7c4fed6-0b76-4b96-9aa1-abb6478a85ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  32</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 = 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 O Zn Ba   1.0     5.8266618000000001    0.0000000000000000   -0.0130136200000000     0.0000000000000000   11.3800020499999999    0.0000000000000000    -0.7232620100000000    0.0000000000000000   12.5385747900000002 O Zn Ba  24   8  16Direct   0.2718216800000000  0.4013439300000000  0.4652725200000000   0.7281783200000000  0.4013439300000000  0.0347274800000000   0.2281783200000000  0.0986560700000000  0.5347274799999999   0.7718216800000000  0.0986560700000000  0.9652725200000000   0.0000000000000000  0.0050584800000000  0.2500000000000000   0.5000000000000000  0.4949415200000000  0.7500000000000000   0.0000000000000000  0.4045665600000000  0.2500000000000000   0.1824224500000000  0.3289068100000000  0.8670686400000001   0.6824224500000000  0.1710931900000000  0.3670686400000000   0.3175775500000000  0.1710931900000000  0.1329313600000000   0.8175775500000000  0.3289068100000000  0.6329313599999999   0.5000000000000000  0.0954334400000000  0.7500000000000000   0.7718216800000000  0.9013439300000000  0.4652725200000000   0.2281783200000000  0.9013439300000000  0.0347274800000000   0.7281783200000000  0.5986560700000000  0.5347274799999999   0.2718216800000000  0.5986560700000000  0.9652725200000000   0.5000000000000000  0.5050584800000000  0.2500000000000000   0.0000000000000000  0.9949415200000000  0.7500000000000000   0.5000000000000000  0.9045665600000000  0.2500000000000000   0.6824224500000000  0.8289068100000000  0.8670686400000001   0.1824224500000000  0.6710931900000000  0.3670686400000000   0.8175775500000000  0.6710931900000000  0.1329313600000000   0.3175775500000000  0.8289068100000000  0.6329313599999999   0.0000000000000000  0.5954334400000000  0.7500000000000000   0.2717025200000000  0.0020592600000000  0.1634949600000000   0.2282974800000000  0.4979407400000000  0.8365050400000000   0.7282974799999999  0.0020592600000000  0.3365050400000000   0.7717025200000001  0.4979407400000000  0.6634949600000000   0.7717025200000001  0.5020592600000000  0.1634949600000000   0.7282974799999999  0.9979407400000000  0.8365050400000000   0.2282974800000000  0.5020592600000000  0.3365050400000000   0.2717025200000000  0.9979407400000000  0.6634949600000000   0.2671133300000000  0.2949609400000000  0.6528484200000000   0.7671133300000000  0.2050390600000000  0.1528484200000000   0.2328866700000000  0.2050390600000000  0.3471515800000000   0.7328866700000001  0.2949609400000000  0.8471515800000000   0.7407112400000000  0.3963285200000000  0.4248758600000000   0.2592887600000000  0.3963285200000000  0.0751241400000000   0.7592887600000000  0.1036714800000000  0.5751241400000000   0.2407112400000000  0.1036714800000000  0.9248758600000000   0.7671133300000000  0.7949609399999999  0.6528484200000000   0.2671133300000000  0.7050390600000001  0.1528484200000000   0.7328866700000001  0.7050390600000001  0.3471515800000000   0.2328866700000000  0.7949609399999999  0.8471515800000000   0.2407112400000000  0.8963285200000000  0.4248758600000000   0.7592887600000000  0.8963285200000000  0.0751241400000000   0.2592887600000000  0.6036714800000000  0.5751241400000000   0.7407112400000000  0.6036714800000000  0.9248758600000000vasp-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     3     2     2 0.000 0.000 0.000