# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78e91a32-1b83-49bd-9d19-7eafdae6ebca/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 BaSi2O5 / Pnma (62) / materials id 3031](https://mdr.nims.go.jp/datasets/90826555-a7b6-4158-8710-4b80e641fc42)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</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 Si Ba   1.0    13.5341038999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7021680699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6387706900000003 O Si Ba  20   8   4Direct   0.7818490300000001  0.5545536700000000  0.3438619900000000   0.7181509699999999  0.4454463300000000  0.8438619900000000   0.2181509700000000  0.0545536700000000  0.6561380100000000   0.2818490300000000  0.9454463300000000  0.1561380100000000   0.2181509700000000  0.4454463300000000  0.6561380100000000   0.2818490300000000  0.5545536700000000  0.1561380100000000   0.7818490300000001  0.9454463300000000  0.3438619900000000   0.7181509699999999  0.0545536700000000  0.8438619900000000   0.5850660800000000  0.4602800200000000  0.2627704700000000   0.9149339200000000  0.5397199800000000  0.7627704700000000   0.4149339200000000  0.9602800200000000  0.7372295300000000   0.0850660800000000  0.0397199800000000  0.2372295300000000   0.8404998400000000  0.2500000000000000  0.5463228099999999   0.6595001600000000  0.7500000000000000  0.0463228100000000   0.1595001600000000  0.7500000000000000  0.4536771900000000   0.3404998400000000  0.2500000000000000  0.9536771900000000   0.9149339200000000  0.9602800200000000  0.7627704700000000   0.5850660800000000  0.0397199800000000  0.2627704700000000   0.0850660800000000  0.4602800200000000  0.2372295300000000   0.4149339200000000  0.5397199800000000  0.7372295300000000   0.6826268099999999  0.5472883100000000  0.1385012100000000   0.8173731900000000  0.4527116900000000  0.6385012100000000   0.3173731900000000  0.0472883100000000  0.8614987900000000   0.1826268100000000  0.9527116900000000  0.3614987900000000   0.3173731900000000  0.4527116900000000  0.8614987900000000   0.1826268100000000  0.5472883100000000  0.3614987900000000   0.6826268099999999  0.9527116900000000  0.1385012100000000   0.8173731900000000  0.0472883100000000  0.6385012100000000   0.0434053800000000  0.2500000000000000  0.7829973100000001   0.4565946200000000  0.7500000000000000  0.2829973100000000   0.9565946200000000  0.7500000000000000  0.2170026900000000   0.5434053800000000  0.2500000000000000  0.7170026899999999vasp-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     1     3     4 0.000 0.000 0.000