# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b688665-ba49-4ab1-98a7-b67cf4e6f862/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 Zn2SiO4 / I-42d (122) / materials id 556163](https://mdr.nims.go.jp/datasets/ca44b1c4-fbb8-4dcb-ad6a-9069f5c1dd9e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Zn Si O   1.0     7.0331752500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0331752500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4378748899999998 Zn Si O   8   4  16Direct   0.8434355099999999  0.7500000000000000  0.1250000000000000   0.6565644900000001  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.1565644900000000  0.8750000000000000   0.7500000000000000  0.3434355100000000  0.3750000000000000   0.3434355100000000  0.2500000000000000  0.6250000000000000   0.1565644900000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.6565644900000001  0.3750000000000000   0.2500000000000000  0.8434355099999999  0.8750000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.3059475400000000  0.0152987000000000  0.1075524300000000   0.4847013000000000  0.8059475400000000  0.3924475700000000   0.8059475400000000  0.9847013000000000  0.6424475700000001   0.5152987000000000  0.3059475400000000  0.8575524300000000   0.9847013000000000  0.1940524600000000  0.3575524300000000   0.5152987000000000  0.1940524600000000  0.3924475700000000   0.6940524600000000  0.9847013000000000  0.1075524300000000   0.6940524600000000  0.5152987000000000  0.1424475700000000   0.8059475400000000  0.5152987000000000  0.6075524299999999   0.9847013000000000  0.3059475400000000  0.8924475700000000   0.3059475400000000  0.4847013000000000  0.1424475700000000   0.0152987000000000  0.8059475400000000  0.3575524300000000   0.4847013000000000  0.6940524600000000  0.8575524300000000   0.0152987000000000  0.6940524600000000  0.8924475700000000   0.1940524600000000  0.4847013000000000  0.6075524299999999   0.1940524600000000  0.0152987000000000  0.6424475700000001vasp-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     3     3 0.000 0.000 0.000