# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4fe39553-7c11-4ddf-9afc-9fa16e3a78a3/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 CaZnSiH2O5 / Cc (9) / materials id 696853](https://mdr.nims.go.jp/datasets/f5a4cc11-555c-40eb-b484-599f5b1e7545)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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 Ca Zn Si H O   1.0     5.0794908300000001    0.0000000000000000    0.0248303300000000     0.0000000000000000   15.8394039400000004    0.0000000000000000    -1.2252691000000000    0.0000000000000000    5.2637809799999999 Ca Zn Si H O   4   4   4   8  20Direct   0.8564039600000000  0.9283297000000000  0.1449358100000000   0.3564039600000000  0.5716703000000001  0.6449358100000000   0.3564039600000000  0.4283297000000000  0.1449358100000000   0.8564039600000000  0.0716703000000000  0.6449358100000000   0.0058270100000000  0.7499661900000000  0.5057551600000000   0.5058270100000000  0.7500338100000000  0.0057551600000000   0.5058270100000000  0.2499661900000000  0.5057551600000000   0.0058270100000000  0.2500338100000000  0.0057551600000000   0.0167288900000000  0.6373184199999999  0.0263831000000000   0.5167288900000000  0.8626815800000001  0.5263831000000000   0.5167288900000000  0.1373184200000000  0.0263831000000000   0.0167288900000000  0.3626815800000000  0.5263831000000000   0.6504598400000000  0.5830425900000000  0.2178537300000000   0.1504598400000000  0.9169574100000000  0.7178537300000001   0.8292141500000000  0.5112623199999999  0.3965668200000000   0.3292141500000000  0.9887376800000000  0.8965668200000000   0.1504598400000000  0.0830425900000000  0.2178537300000000   0.6504598400000000  0.4169574100000000  0.7178537300000001   0.3292141500000000  0.0112623200000000  0.3965668200000000   0.8292141500000000  0.4887376800000000  0.8965668200000000   0.6448501700000000  0.5412568300000000  0.3578147700000000   0.1448501700000000  0.9587431700000000  0.8578147700000001   0.1845940200000000  0.8574858599999999  0.4633234400000000   0.6845940200000000  0.6425141400000001  0.9633234400000000   0.1418165600000000  0.7074466300000000  0.8524623099999999   0.6418165600000000  0.7925533700000000  0.3524623100000000   0.1371363000000000  0.6586067600000001  0.3259816000000000   0.6371363000000000  0.8413932399999999  0.8259816000000000   0.6055691400000001  0.9563461599999999  0.4489232500000000   0.1055691400000000  0.5436538400000002  0.9489232500000000   0.1448501700000000  0.0412568300000000  0.3578147700000000   0.6448501700000000  0.4587431700000000  0.8578147700000001   0.6845940200000000  0.3574858600000000  0.4633234400000000   0.1845940200000000  0.1425141400000000  0.9633234400000000   0.6418165600000000  0.2074466300000000  0.8524623099999999   0.1418165600000000  0.2925533700000000  0.3524623100000000   0.6371363000000000  0.1586067600000000  0.3259816000000000   0.1371363000000000  0.3413932400000000  0.8259816000000000   0.1055691400000000  0.4563461600000000  0.4489232500000000   0.6055691400000001  0.0436538400000000  0.9489232500000000vasp-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     4     1     4 0.000 0.000 0.000