# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c93f95f5-6dec-43d5-b282-9de3bcd7aea8/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 Zn2As2O7 / C2/m (12) / materials id 754262](https://mdr.nims.go.jp/datasets/a7cfdf41-1eb1-4c67-858d-59a85d54c02e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 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>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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/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 As O   1.0     6.5581727499999998    0.0000000000000000    0.0480109000000000     0.0000000000000000    8.5070177800000000    0.0000000000000000    -1.1440529200000000    0.0000000000000000    4.6570583499999998 Zn As O   4   4  14Direct   0.5000000000000000  0.1933463400000000  0.0000000000000000   0.5000000000000000  0.8066536600000001  0.0000000000000000   0.0000000000000000  0.6933463399999999  0.0000000000000000   0.0000000000000000  0.3066536600000000  0.0000000000000000   0.2360151200000000  0.0000000000000000  0.4017254500000000   0.7639848800000000  0.0000000000000000  0.5982745500000000   0.7360151200000000  0.5000000000000000  0.4017254500000000   0.2639848800000000  0.5000000000000000  0.5982745500000000   0.5921689800000001  0.0000000000000000  0.2737435700000000   0.2345994100000000  0.1667124500000000  0.2114913600000000   0.2345994100000000  0.8332875500000000  0.2114913600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7654005900000000  0.1667124500000000  0.7885086400000000   0.7654005900000000  0.8332875500000000  0.7885086400000000   0.4078310200000000  0.0000000000000000  0.7262564300000001   0.0921689800000000  0.5000000000000000  0.2737435700000000   0.7345994100000000  0.6667124500000000  0.2114913600000000   0.7345994100000000  0.3332875500000000  0.2114913600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2654005900000000  0.6667124500000000  0.7885086400000000   0.2654005900000000  0.3332875500000000  0.7885086400000000   0.9078310200000000  0.5000000000000000  0.7262564300000001vasp-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     4 0.000 0.000 0.000