# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7fa71831-75ab-4322-82a7-5de5fe598fbc/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 Na3Zn4P4H4NO16 / Pbcn (60) / materials id 772852](https://mdr.nims.go.jp/datasets/b93cc366-3dec-4c80-a110-3506e15cb1e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>   4</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </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 P H N O   1.0     8.2270593499999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3295895400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.4407264200000007 Na Zn P H N O  12  16  16  16   4  64Direct   0.0000000000000000  0.5287100700000000  0.2500000000000000   0.0000000000000000  0.4712899300000000  0.7500000000000000   0.0120138300000000  0.1827953600000000  0.4969732900000000   0.0120138300000000  0.8172046400000000  0.9969732900000000   0.4879861700000000  0.6827953600000001  0.4969732900000000   0.4879861700000000  0.3172046400000000  0.9969732900000000   0.5000000000000000  0.0287100700000000  0.2500000000000000   0.5000000000000000  0.9712899300000000  0.7500000000000000   0.5120138300000000  0.6827953600000001  0.0030267100000000   0.5120138300000000  0.3172046400000000  0.5030267100000000   0.9879861700000000  0.8172046400000000  0.5030267100000000   0.9879861700000000  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0.9498800500000000   0.9717790300000000  0.1375651800000000  0.6415700500000000   0.9717790300000000  0.8624348200000000  0.1415700500000000vasp-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     1 0.000 0.000 0.000