# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/139f2225-9933-4b6f-9285-4eb1b5eb2ea7/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 CaZrSi2O7 / C2 (5) / materials id 7079](https://mdr.nims.go.jp/datasets/cc15f015-be0a-40fe-9d59-b0b45ff047b3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>   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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 O Si Ca Zr   1.0     6.8291402500000000    0.0000000000000000    0.0055219100000000     0.0000000000000000    8.6728895999999995    0.0000000000000000    -0.9503422300000000    0.0000000000000000    4.6046176599999997 O Si Ca Zr  14   4   2   2Direct   0.2640513900000000  0.8517901000000000  0.7107296200000000   0.7359486100000000  0.8517901000000000  0.2892703800000000   0.1932424000000000  0.1548930300000000  0.7343019100000000   0.8067576000000000  0.1548930300000000  0.2656980900000000   0.5000000000000000  0.4420568100000000  0.0000000000000000   0.6211889400000000  0.9994225900000000  0.7794218500000000   0.3788110600000000  0.9994225900000000  0.2205781500000000   0.7640513900000000  0.3517901000000000  0.7107296200000000   0.2359486100000000  0.3517901000000000  0.2892703800000000   0.6932423999999999  0.6548930300000000  0.7343019100000000   0.3067576000000000  0.6548930300000000  0.2656980900000000   0.0000000000000000  0.9420568100000000  0.0000000000000000   0.1211889400000000  0.4994225900000000  0.7794218500000000   0.8788110600000000  0.4994225900000000  0.2205781500000000   0.2148081100000000  0.9929070300000000  0.9176148700000000   0.7851918900000000  0.9929070300000000  0.0823851300000000   0.7148081100000000  0.4929070300000000  0.9176148700000000   0.2851918900000000  0.4929070300000000  0.0823851300000000   0.5000000000000000  0.2056280200000000  0.5000000000000000   0.0000000000000000  0.7056280200000000  0.5000000000000000   0.5000000000000000  0.8148896800000001  0.5000000000000000   0.0000000000000000  0.3148896800000000  0.5000000000000000vasp-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