# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/acf7c7bf-983a-41a8-b135-0908882f4e79/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 Pr4Se3N2 / C2/c (15) / materials id 31303](https://mdr.nims.go.jp/datasets/2c0bfb74-a0f5-4a73-aa35-0b0ac0c7a0eb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  64</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 = 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 N Se Pr   1.0    13.1153586900000008    0.0000000000000000   -0.0409838000000000     0.0000000000000000   10.1846341400000000    0.0000000000000000    -0.0457108200000000    0.0000000000000000    6.4239627700000002 N Se Pr   8  12  16Direct   0.2944107000000000  0.8759223800000000  0.4149114600000000   0.2944107000000000  0.1240776200000000  0.9149114600000000   0.7055893000000000  0.1240776200000000  0.5850885400000000   0.7055893000000000  0.8759223800000000  0.0850885400000000   0.7944107000000000  0.3759223800000000  0.4149114600000000   0.7944107000000000  0.6240776200000000  0.9149114600000000   0.2055893000000000  0.6240776200000000  0.5850885400000000   0.2055893000000000  0.3759223800000000  0.0850885400000000   0.3854572800000000  0.6302681800000001  0.0334005500000000   0.5000000000000000  0.0966606600000000  0.2500000000000000   0.6145427200000000  0.6302681800000001  0.4665994500000000   0.6145427200000000  0.3697318200000000  0.9665994500000000   0.5000000000000000  0.9033393400000000  0.7500000000000000   0.3854572800000000  0.3697318200000000  0.5334005500000000   0.8854572800000000  0.1302681800000000  0.0334005500000000   0.0000000000000000  0.5966606600000000  0.2500000000000000   0.1145427200000000  0.1302681800000000  0.4665994500000000   0.1145427200000000  0.8697318199999999  0.9665994500000000   0.0000000000000000  0.4033393400000000  0.7500000000000000   0.8854572800000000  0.8697318199999999  0.5334005500000000   0.3352436700000000  0.0805849200000000  0.5692035200000001   0.6647563300000000  0.0805849200000000  0.9307964800000000   0.6647563300000000  0.9194150800000001  0.4307964800000000   0.3352436700000000  0.9194150800000001  0.0692035200000000   0.3746379600000000  0.6827437599999999  0.5308656600000000   0.6253620400000000  0.6827437599999999  0.9691343400000000   0.6253620400000000  0.3172562400000000  0.4691343400000000   0.3746379600000000  0.3172562400000000  0.0308656600000000   0.8352436700000000  0.5805849199999999  0.5692035200000001   0.1647563300000000  0.5805849199999999  0.9307964800000000   0.1647563300000000  0.4194150800000000  0.4307964800000000   0.8352436700000000  0.4194150800000000  0.0692035200000000   0.8746379600000000  0.1827437600000000  0.5308656600000000   0.1253620400000000  0.1827437600000000  0.9691343400000000   0.1253620400000000  0.8172562400000000  0.4691343400000000   0.8746379600000000  0.8172562400000000  0.0308656600000000vasp-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     3 0.000 0.000 0.000