# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9568b5fb-15c5-4f6f-98c8-22c08c1bb4ae/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 Na2ZnGe2(HO2)4 / Pbcn (60) / materials id 699457](https://mdr.nims.go.jp/datasets/5194fcfa-8655-4601-baf2-b678d3452f45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</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 Ge H O   1.0    13.0662505099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6497144099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9320325799999996 Na Zn Ge H O  16   8  16  32  64Direct   0.6473161400000000  0.7449269700000001  0.3745885400000000   0.8526838600000000  0.7550730300000000  0.8745885400000000   0.1473161400000000  0.7550730300000000  0.6254114600000000   0.3526838600000000  0.7449269700000001  0.1254114600000000   0.3526838600000000  0.2550730300000000  0.6254114600000000   0.1473161400000000  0.2449269700000000  0.1254114600000000   0.8526838600000000  0.2449269700000000  0.3745885400000000   0.6473161400000000  0.2550730300000000  0.8745885400000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  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0.5036576300000000  0.2831481000000000  0.0018694800000000   0.4963423700000000  0.2831481000000000  0.4981305200000000   0.0036576300000000  0.2168519000000000  0.9981305200000000   0.6199606500000000  0.9796441400000000  0.1563200400000000   0.8800393500000000  0.5203558600000000  0.6563200400000000   0.1199606500000000  0.5203558600000000  0.8436799600000000   0.3800393500000000  0.9796441400000000  0.3436799600000000   0.3800393500000000  0.0203558600000000  0.8436799600000000   0.1199606500000000  0.4796441400000000  0.3436799600000000   0.8800393500000000  0.4796441400000000  0.1563200400000000   0.6199606500000000  0.0203558600000000  0.6563200400000000   0.5000000000000000  0.2181280000000000  0.2500000000000000   0.0000000000000000  0.2818720000000000  0.7500000000000000   0.5000000000000000  0.7818720000000000  0.7500000000000000   0.0000000000000000  0.7181280000000000  0.2500000000000000   0.8771554500000001  0.0129951400000000  0.5949739199999999   0.6228445499999999  0.4870048600000000  0.0949739200000000   0.3771554500000000  0.4870048600000000  0.4050260800000000   0.1228445500000000  0.0129951400000000  0.9050260800000000   0.1228445500000000  0.9870048600000000  0.4050260800000000   0.3771554500000000  0.5129951400000000  0.9050260800000000   0.6228445499999999  0.5129951400000000  0.5949739199999999   0.8771554500000001  0.9870048600000000  0.0949739200000000   0.7860504699999999  0.7306270600000000  0.4983636900000000   0.7139495300000001  0.7693729400000000  0.9983636900000000   0.2860504700000000  0.7693729400000000  0.5016363100000000   0.2139495300000000  0.7306270600000000  0.0016363100000000   0.2139495300000000  0.2693729400000000  0.5016363100000000   0.2860504700000000  0.2306270600000000  0.0016363100000000   0.7139495300000001  0.2306270600000000  0.4983636900000000   0.7860504699999999  0.2693729400000000  0.9983636900000000   0.7854606800000000  0.7628490400000000  0.2513636400000000   0.7145393200000000  0.7371509600000000  0.7513636400000000   0.2854606800000000  0.7371509600000000  0.7486363600000000   0.2145393200000000  0.7628490400000000  0.2486363600000000   0.2145393200000000  0.2371509600000000  0.7486363600000000   0.2854606800000000  0.2628490400000000  0.2486363600000000   0.7145393200000000  0.2628490400000000  0.2513636400000000   0.7854606800000000  0.2371509600000000  0.7513636400000000   0.5000000000000000  0.7689800500000000  0.2500000000000000   0.0000000000000000  0.7310199500000000  0.7500000000000000   0.5000000000000000  0.2310199500000000  0.7500000000000000   0.0000000000000000  0.2689800500000000  0.2500000000000000vasp-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     2     2     2 0.000 0.000 0.000