# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/76a6a888-67c2-44f6-a535-5c83008a67e2/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 CaZnAsHO5 / P2_12_12_1 (19) / materials id 24018](https://mdr.nims.go.jp/datasets/056224cb-4874-4d55-9205-e42b0ed2d455)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 H O Ca Zn As   1.0     5.9195705199999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4478935100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0197745800000000 H O Ca Zn As   4  20   4   4   4Direct   0.9765661400000000  0.0114656700000000  0.9831994700000000   0.4765661400000000  0.4885343300000000  0.0168005300000000   0.0234338600000000  0.5114656700000000  0.5168005300000000   0.5234338599999999  0.9885343300000000  0.4831994700000000   0.9913253100000000  0.8944707000000000  0.9284146700000000   0.4913253100000000  0.6055292999999999  0.0715853300000000   0.0086746900000000  0.3944707000000000  0.5715853300000000   0.5086746900000000  0.1055293000000000  0.4284146700000000   0.7451134300000000  0.6064384500000000  0.7885285900000000   0.2451134300000000  0.8935615500000000  0.2114714100000000   0.2548865700000000  0.1064384500000000  0.7114714100000000   0.7548865700000000  0.3935615500000000  0.2885285900000000   0.4892333800000000  0.4502645100000000  0.5538076400000000   0.9892333800000001  0.0497354900000000  0.4461923600000000   0.5107666199999998  0.9502645100000000  0.9461923600000000   0.0107666200000000  0.5497354900000000  0.0538076400000000   0.5931969100000001  0.7979775900000000  0.5595597999999999   0.0931969100000000  0.7020224100000000  0.4404402000000000   0.4068030900000000  0.2979775900000000  0.9404401999999999   0.9068030900000000  0.2020224100000000  0.0595598000000000   0.2322670500000000  0.3453152400000000  0.2661663000000000   0.7322670499999999  0.1546847600000000  0.7338336999999999   0.7677329500000000  0.8453152400000000  0.2338337000000000   0.2677329500000000  0.6546847600000000  0.7661663000000000   0.0235075900000000  0.3709760200000000  0.8253651800000000   0.5235075900000000  0.1290239800000000  0.1746348200000000   0.9764924100000000  0.8709760200000000  0.6746348200000001   0.4764924100000000  0.6290239799999999  0.3253651800000000   0.2567622000000000  0.7644134200000000  0.9943792200000000   0.7567622000000001  0.7355865800000000  0.0056207800000000   0.7432377999999999  0.2644134200000000  0.5056207800000000   0.2432378000000000  0.2355865800000000  0.4943792200000000   0.9831523800000000  0.3727533900000000  0.1744004400000000   0.4831523800000000  0.1272466100000000  0.8255995600000000   0.0168476200000000  0.8727533900000000  0.3255995600000000   0.5168476200000001  0.6272466100000000  0.6744004400000000vasp-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     2 0.000 0.000 0.000