# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bcb31f97-dc27-4f16-9808-a17139adbb45/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 NaZnPO4 / P2_1/c (14) / materials id 14648](https://mdr.nims.go.jp/datasets/264d9862-3564-40ed-88a0-a9f6521c6c73)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  12</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     8.6727115599999998    0.0000000000000000   -0.0036365100000000     0.0000000000000000    8.1477167700000006    0.0000000000000000    -8.6106304900000001    0.0000000000000000   15.3031186699999999 O Na P Zn  48  12  12  12Direct   0.0918452500000000  0.1512450200000000  0.1660512900000000   0.9081547500000000  0.6512450200000000  0.3339487100000000   0.9081547500000000  0.8487549800000000  0.8339487100000000   0.0918452500000000  0.3487549800000000  0.6660512900000000   0.0735166800000000  0.2603152000000000  0.2982000500000000   0.9264833200000000  0.7603152000000000  0.2017999500000000   0.9264833200000000  0.7396848000000000  0.7017999500000001   0.0735166800000000  0.2396848000000000  0.7982000499999999   0.3632111100000000  0.2730324800000000  0.2958565700000000   0.6367888900000001  0.7730324800000000  0.2041434300000000   0.6367888900000001  0.7269675200000000  0.7041434300000000   0.3632111100000000  0.2269675200000000  0.7958565700000000   0.2450018600000000  0.0027310100000000  0.3117358500000000   0.7549981400000000  0.5027310100000000  0.1882641500000000   0.7549981400000000  0.9972689900000000  0.6882641500000000   0.2450018600000000  0.4972689900000000  0.8117358500000000   0.4101079400000000  0.2682107000000000  0.1338010100000000   0.5898920599999999  0.7682107000000000  0.3661989900000000   0.5898920599999999  0.7317893000000000  0.8661989900000000   0.4101079400000000  0.2317893000000000  0.6338010100000000   0.7410821400000001  0.2702118000000000  0.3222715100000000   0.4296587100000000  0.2746781000000000  0.9945707200000000   0.5703412900000000  0.7253219000000000  0.0054292800000000   0.4296587100000000  0.2253219000000000  0.4945707200000000   0.6789597800000000  0.1453640500000000  0.1332731100000000   0.3210402200000000  0.6453640500000000  0.3667268900000000   0.3210402200000000  0.8546359500000000  0.8667268900000000   0.6789597800000000  0.3546359500000000  0.6332731100000000   0.3785402800000000  0.0076143900000000  0.0509050400000000   0.6214597200000000  0.5076143900000001  0.4490949600000000   0.6214597200000000  0.9923856100000000  0.9490949600000000   0.3785402800000000  0.4923856100000000  0.5509050400000000   0.7381850100000000  0.1502527000000000  0.4541556500000000   0.2618149900000000  0.6502527000000000  0.0458443500000000   0.2618149900000000  0.8497473000000000  0.5458443500000000   0.7381850100000000  0.3497473000000000  0.9541556500000000   0.1004846500000000  0.5033752200000000  0.1135195100000000   0.8995153500000000  0.0033752200000000  0.3864804900000000   0.8995153500000000  0.4966247800000000  0.8864804900000000   0.1004846500000000  0.9966247800000000  0.6135195099999999   0.0251942900000000  0.2329174700000000  0.9683719500000000   0.9748057100000000  0.7329174700000001  0.5316280500000000   0.9748057100000000  0.7670825300000000  0.0316280500000000   0.0251942900000000  0.2670825300000000  0.4683719500000000   0.7410821400000001  0.2297882000000000  0.8222715100000000   0.2589178600000000  0.7297882000000000  0.6777284900000000   0.2589178600000000  0.7702118000000000  0.1777284900000000   0.5703412900000000  0.7746781000000000  0.5054292800000000   0.2064918100000000  0.0304889400000000  0.4340056300000000   0.7935081900000001  0.5304889400000000  0.0659943700000000   0.7935081900000001  0.9695110600000000  0.5659943700000001   0.2064918100000000  0.4695110600000000  0.9340056300000000   0.8555102999999999  0.9675773700000000  0.0922659500000000   0.1444897000000000  0.4675773700000000  0.4077340500000000   0.1444897000000000  0.0324226300000000  0.9077340500000000   0.8555102999999999  0.5324226300000000  0.5922659500000000   0.4941850200000000  0.9643338900000000  0.2525817800000000   0.5058149800000000  0.4643338900000000  0.2474182200000000   0.5058149800000000  0.0356661100000000  0.7474182200000000   0.4941850200000000  0.5356661100000000  0.7525817800000000   0.8090023500000000  0.6728975400000000  0.2333784600000000   0.1909976500000000  0.1728975400000000  0.2666215400000000   0.1909976500000000  0.3271024600000000  0.7666215400000000   0.8090023500000000  0.8271024600000000  0.7333784600000000   0.4764526600000000  0.1742196700000000  0.0785050700000000   0.5235473400000000  0.6742196700000000  0.4214949300000000   0.5235473400000000  0.8257803300000000  0.9214949300000000   0.4764526600000000  0.3257803300000000  0.5785050700000001   0.1495289100000000  0.6730949200000000  0.0917376500000000   0.8504710900000000  0.1730949200000000  0.4082623500000000   0.8504710900000000  0.3269050800000000  0.9082623500000000   0.1495289100000000  0.8269050800000000  0.5917376500000000   0.8189583900000000  0.2796444100000000  0.2349073600000000   0.1810416100000000  0.7796444100000000  0.2650926400000000   0.1810416100000000  0.7203555900000000  0.7650926400000000   0.8189583900000000  0.2203555900000000  0.7349073600000000   0.4695434800000000  0.7856971200000000  0.0790538200000000   0.5304565200000000  0.2856971200000000  0.4209461800000000   0.5304565200000000  0.2143028800000000  0.9209461800000001   0.4695434800000000  0.7143028800000000  0.5790538199999999   0.1556861400000000  0.2813693800000000  0.0928105000000000   0.8443138600000000  0.7813693800000000  0.4071895000000000   0.8443138600000000  0.7186306200000000  0.9071895000000000   0.1556861400000000  0.2186306200000000  0.5928105000000000vasp-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     1 0.000 0.000 0.000