# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/150c7b12-61d0-4955-90ce-5873eab21a66/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 Ba2ZnSi2O7 / C2/c (15) / materials id 558629](https://mdr.nims.go.jp/datasets/55052d4c-35d1-4cac-aada-3c38136f6da0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  56</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 Zn Si O   1.0     8.4391338200000003    0.0000000000000000   -0.0136712400000000     0.0000000000000000   10.7297885199999996    0.0000000000000000    -3.0372678600000000    0.0000000000000000    7.8801590099999999 Ba Zn Si O   8   4   8  28Direct   0.2267459500000000  0.9576194300000000  0.9738948900000000   0.2267459500000000  0.0423805700000000  0.4738948900000000   0.7732540500000000  0.9576194300000000  0.5261051100000000   0.7732540500000000  0.0423805700000000  0.0261051100000000   0.7267459500000000  0.4576194300000000  0.9738948900000000   0.7267459500000000  0.5423805700000000  0.4738948900000000   0.2732540500000000  0.4576194300000000  0.5261051100000000   0.2732540500000000  0.5423805700000000  0.0261051100000000   0.5000000000000000  0.7583034300000000  0.7500000000000000   0.5000000000000000  0.2416965700000000  0.2500000000000000   0.0000000000000000  0.2583034300000000  0.7500000000000000   0.0000000000000000  0.7416965700000000  0.2500000000000000   0.6143118700000000  0.2184764400000000  0.6371032700000000   0.3856881300000000  0.2184764400000000  0.8628967300000000   0.3856881300000000  0.7815235600000000  0.3628967300000000   0.6143118700000000  0.7815235600000000  0.1371032700000000   0.1143118700000000  0.7184764400000000  0.6371032700000000   0.8856881300000000  0.7184764400000000  0.8628967300000000   0.8856881300000000  0.2815235600000000  0.3628967300000000   0.1143118700000000  0.2815235600000000  0.1371032700000000   0.4719936800000000  0.1463691900000000  0.0454108400000000   0.8021034200000000  0.8437709500000000  0.2363256500000000   0.6087850800000000  0.3689723700000000  0.6330312400000000   0.3912149200000000  0.3689723700000000  0.8669687600000000   0.5000000000000000  0.1648362500000000  0.7500000000000000   0.1978965800000000  0.1562290500000000  0.7636743500000001   0.5000000000000000  0.8351637500000000  0.2500000000000000   0.8021034200000000  0.1562290500000000  0.7363256499999999   0.4719936800000000  0.8536308100000000  0.5454108400000000   0.3912149200000000  0.6310276300000000  0.3669687600000000   0.5280063200000000  0.8536308100000000  0.9545891600000000   0.6087850800000000  0.6310276300000000  0.1330312400000000   0.1978965800000000  0.8437709500000000  0.2636743500000000   0.5280063200000000  0.1463691900000000  0.4545891600000000   0.9719936800000000  0.6463691899999999  0.0454108400000000   0.3021034200000000  0.3437709500000000  0.2363256500000000   0.1087850800000000  0.8689723700000000  0.6330312400000000   0.8912149200000000  0.8689723700000000  0.8669687600000000   0.0000000000000000  0.6648362500000000  0.7500000000000000   0.6978965800000000  0.6562290500000000  0.7636743500000001   0.0000000000000000  0.3351637500000000  0.2500000000000000   0.3021034200000000  0.6562290500000000  0.7363256499999999   0.9719936800000000  0.3536308100000000  0.5454108400000000   0.8912149200000000  0.1310276300000000  0.3669687600000000   0.0280063200000000  0.3536308100000000  0.9545891600000000   0.1087850800000000  0.1310276300000000  0.1330312400000000   0.6978965800000000  0.3437709500000000  0.2636743500000000   0.0280063200000000  0.6463691899999999  0.4545891600000000vasp-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     3 0.000 0.000 0.000