# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30cdb6e6-8281-47c9-bf3d-e8880da06a08/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 NaPrTe2 / Fd-3m (227) / materials id 11151](https://mdr.nims.go.jp/datasets/8b281a74-3937-4478-9bca-f29f2db563e3)

## 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>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Te Pr   1.0    12.7895556599999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.7895556599999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7895556599999995 Na Te Pr  16  32  16Direct   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.3772392900000000  0.6227607100000000  0.6227607100000000   0.8727607100000000  0.1272392900000000  0.1272392900000000   0.8727607100000000  0.3727607100000000  0.3727607100000000   0.6272392900000000  0.1272392900000000  0.3727607100000000   0.6227607100000000  0.3772392900000000  0.6227607100000000   0.3772392900000000  0.3772392900000000  0.3772392900000000   0.6227607100000000  0.6227607100000000  0.3772392900000000   0.6272392900000000  0.3727607100000000  0.1272392900000000   0.3772392900000000  0.1227607100000000  0.1227607100000000   0.8727607100000000  0.6272392900000000  0.6272392900000000   0.8727607100000000  0.8727607100000000  0.8727607100000000   0.6272392900000000  0.6272392900000000  0.8727607100000000   0.6227607100000000  0.8772392900000000  0.1227607100000000   0.3772392900000000  0.8772392900000000  0.8772392900000000   0.6227607100000000  0.1227607100000000  0.8772392900000000   0.6272392900000000  0.8727607100000000  0.6272392900000000   0.8772392900000000  0.6227607100000000  0.1227607100000000   0.3727607100000000  0.1272392900000000  0.6272392900000000   0.3727607100000000  0.3727607100000000  0.8727607100000000   0.1272392900000000  0.1272392900000000  0.8727607100000000   0.1227607100000000  0.3772392900000000  0.1227607100000000   0.8772392900000000  0.3772392900000000  0.8772392900000000   0.1227607100000000  0.6227607100000000  0.8772392900000000   0.1272392900000000  0.3727607100000000  0.6272392900000000   0.8772392900000000  0.1227607100000000  0.6227607100000000   0.3727607100000000  0.6272392900000000  0.1272392900000000   0.3727607100000000  0.8727607100000000  0.3727607100000000   0.1272392900000000  0.6272392900000000  0.3727607100000000   0.1227607100000000  0.8772392900000000  0.6227607100000000   0.8772392900000000  0.8772392900000000  0.3772392900000000   0.1227607100000000  0.1227607100000000  0.3772392900000000   0.1272392900000000  0.8727607100000000  0.1272392900000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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