# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/838187db-a67e-44de-94a4-d5c308c6178e/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 Na2ZnP2O7 / P4_2/mnm (136) / materials id 6491](https://mdr.nims.go.jp/datasets/12e831e3-ead0-42cb-8d75-eba58491e77f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 O Na P Zn   1.0     7.7352771000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7352771000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2809872900000006 O Na P Zn  28   8   8   4Direct   0.5808976800000001  0.8083840500000000  0.3547346600000000   0.4191023200000000  0.1916159500000000  0.3547346600000000   0.8083840500000000  0.5808976800000001  0.6452653400000000   0.3083840500000000  0.9191023200000000  0.8547346600000000   0.6916159500000000  0.0808976800000000  0.8547346600000000   0.9191023200000000  0.3083840500000000  0.1452653400000000   0.0808976800000000  0.6916159500000000  0.1452653400000000   0.1916159500000000  0.4191023200000000  0.6452653400000000   0.4191023200000000  0.1916159500000000  0.6452653400000000   0.5808976800000001  0.8083840500000000  0.6452653400000000   0.1916159500000000  0.4191023200000000  0.3547346600000000   0.6916159500000000  0.0808976800000000  0.1452653400000000   0.3083840500000000  0.9191023200000000  0.1452653400000000   0.0808976800000000  0.6916159500000000  0.8547346600000000   0.9191023200000000  0.3083840500000000  0.8547346600000000   0.8083840500000000  0.5808976800000001  0.3547346600000000   0.3636858600000000  0.3636858600000000  0.8570609499999999   0.6363141400000000  0.6363141400000000  0.8570609499999999   0.3636858600000000  0.3636858600000000  0.1429390500000000   0.8636858600000000  0.1363141400000000  0.3570609500000000   0.5000000000000000  0.5000000000000000  0.3474813800000000   0.0000000000000000  0.0000000000000000  0.8474813800000001   0.0000000000000000  0.0000000000000000  0.1525186200000000   0.5000000000000000  0.5000000000000000  0.6525186199999999   0.6363141400000000  0.6363141400000000  0.1429390500000000   0.8636858600000000  0.1363141400000000  0.6429390500000001   0.1363141400000000  0.8636858600000000  0.6429390500000001   0.1363141400000000  0.8636858600000000  0.3570609500000000   0.3060947700000000  0.6939052299999999  0.5000000000000000   0.1445217300000000  0.1445217300000000  0.5000000000000000   0.6445217300000000  0.3554782700000000  0.0000000000000000   0.6939052299999999  0.3060947700000000  0.5000000000000000   0.3554782700000000  0.6445217300000000  0.0000000000000000   0.1939052300000000  0.1939052300000000  0.0000000000000000   0.8060947700000000  0.8060947700000000  0.0000000000000000   0.8554782700000000  0.8554782700000000  0.5000000000000000   0.8611882900000000  0.1388117100000000  0.7896713300000000   0.1388117100000000  0.8611882900000000  0.7896713300000000   0.3611882900000000  0.3611882900000000  0.7103286700000000   0.8611882900000000  0.1388117100000000  0.2103286700000000   0.3611882900000000  0.3611882900000000  0.2896713300000000   0.6388117099999999  0.6388117099999999  0.7103286700000000   0.6388117099999999  0.6388117099999999  0.2896713300000000   0.1388117100000000  0.8611882900000000  0.2103286700000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000vasp-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     3     2 0.000 0.000 0.000