# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/80fd44b1-5553-4412-9929-554527c66842/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 Pr4Te3N2 / Pnma (62) / materials id 570623](https://mdr.nims.go.jp/datasets/c569abb3-b758-4eaa-b559-af2872bf2efc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Pr Te N   1.0     7.3579977300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6744333800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3373167200000005 Pr Te N  16  12   8Direct   0.8521138699999999  0.4489636300000000  0.6102752300000001   0.1478861300000000  0.5510363700000001  0.3897247700000000   0.0921709100000000  0.7500000000000000  0.6616815100000000   0.2266235700000000  0.7500000000000000  0.0298228300000000   0.2733764300000000  0.2500000000000000  0.5298228300000001   0.4078290900000000  0.2500000000000000  0.1616815100000000   0.1478861300000000  0.9489636299999999  0.3897247700000000   0.7733764300000000  0.2500000000000000  0.9701771700000000   0.7266235700000000  0.7500000000000000  0.4701771700000000   0.5921709100000000  0.7500000000000000  0.8383184900000000   0.3521138700000000  0.4489636300000000  0.8897247699999999   0.6478861300000001  0.9489636299999999  0.1102752300000000   0.3521138700000000  0.0510363700000000  0.8897247699999999   0.9078290900000000  0.2500000000000000  0.3383184900000000   0.8521138699999999  0.0510363700000000  0.6102752300000001   0.6478861300000001  0.5510363700000001  0.1102752300000000   0.9214332600000000  0.7500000000000000  0.2285130800000000   0.0785667400000000  0.2500000000000000  0.7714869200000000   0.5663217100000000  0.4222788900000000  0.3661245200000000   0.0663217100000000  0.0777211100000000  0.1338754800000000   0.4214332600000000  0.7500000000000000  0.2714869200000000   0.5785667400000001  0.2500000000000000  0.7285130799999999   0.5663217100000000  0.0777211100000000  0.3661245200000000   0.4336782900000000  0.5777211099999999  0.6338754799999999   0.9336782900000000  0.9222788900000000  0.8661245200000001   0.9336782900000000  0.5777211099999999  0.8661245200000001   0.0663217100000000  0.4222788900000000  0.1338754800000000   0.4336782900000000  0.9222788900000000  0.6338754799999999   0.0526121800000000  0.3781862200000000  0.4659508500000000   0.5526121800000000  0.1218137800000000  0.0340491500000000   0.4473878200000000  0.6218137800000000  0.9659508500000000   0.9473878200000000  0.6218137800000000  0.5340491500000000   0.9473878200000000  0.8781862200000000  0.5340491500000000   0.4473878200000000  0.8781862200000000  0.9659508500000000   0.5526121800000000  0.3781862200000000  0.0340491500000000   0.0526121800000000  0.1218137800000000  0.4659508500000000vasp-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     2 0.000 0.000 0.000