# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1abb9852-1e36-4376-af59-95b3693a1ef5/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 NaZnSiHO4 / P2_12_12_1 (19) / materials id 699219](https://mdr.nims.go.jp/datasets/c6a35f94-24b2-4bb5-8cea-c2fb9ec9f912)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>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>  64</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 Na Zn Si H O   1.0     5.1672933299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6640635799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3416923700000005 Na Zn Si H O   4   4   4   4  16Direct   0.0230108700000000  0.2091781400000000  0.3370519900000000   0.5230108700000000  0.2908218600000000  0.6629480100000000   0.9769891300000000  0.7091781400000000  0.1629480100000000   0.4769891300000000  0.7908218600000000  0.8370519900000000   0.4742226300000000  0.8892960700000000  0.4904992100000000   0.9742226300000000  0.6107039300000000  0.5095007899999999   0.5257773700000000  0.3892960700000000  0.0095007900000000   0.0257773700000000  0.1107039300000000  0.9904992100000000   0.5151081600000000  0.0139086600000000  0.1609483700000000   0.0151081600000000  0.4860913400000000  0.8390516299999999   0.4848918400000000  0.5139086600000000  0.3390516300000000   0.9848918400000000  0.9860913400000000  0.6609483700000001   0.9793232700000000  0.7886023300000000  0.8730926100000000   0.4793232700000000  0.7113976700000000  0.1269073900000000   0.0206767300000000  0.2886023300000000  0.6269073900000000   0.5206767299999999  0.2113976700000000  0.3730926100000000   0.8297268200000000  0.0191479000000000  0.1511088800000000   0.3297268200000000  0.4808521000000000  0.8488911200000000   0.1702731800000000  0.5191479000000000  0.3488911200000000   0.6702731800000000  0.9808521000000000  0.6511088800000000   0.4227913800000000  0.0417347200000000  0.3277642100000000   0.9227913800000000  0.4582652800000000  0.6722357900000000   0.5772086200000000  0.5417347200000000  0.1722357900000000   0.0772086200000000  0.9582652800000000  0.8277642100000000   0.6276505999999999  0.6674001700000001  0.4332989600000000   0.1276506000000000  0.8325998300000000  0.5667010400000000   0.3723494000000000  0.1674001700000000  0.0667010400000000   0.8723494000000001  0.3325998300000000  0.9332989600000000   0.6027992799999999  0.3299447100000000  0.4063362200000000   0.1027992800000000  0.1700552900000000  0.5936637800000000   0.3972007200000000  0.8299447100000000  0.0936637800000000   0.8972007200000000  0.6700552900000001  0.9063362200000000vasp-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     3     2 0.000 0.000 0.000