# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6e1f2d5-55b0-4d02-b7e9-bfae0f616b10/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 Pr2NCl3 / Ibam (72) / materials id 28969](https://mdr.nims.go.jp/datasets/a506517e-4a45-4bdd-9637-fb45229888db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Pr Cl N   1.0     6.7647543099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5299679800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0983763099999999 Pr Cl N   8  12   4Direct   0.6781184600000000  0.9059523400000000  0.0000000000000000   0.8218815400000000  0.5940476600000000  0.5000000000000000   0.1781184600000000  0.5940476600000000  0.0000000000000000   0.3218815400000000  0.9059523400000000  0.5000000000000000   0.1781184600000000  0.4059523400000000  0.5000000000000000   0.3218815400000000  0.0940476600000000  0.0000000000000000   0.6781184600000000  0.0940476600000000  0.5000000000000000   0.8218815400000000  0.4059523400000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.1843287400000000  0.6997717100000000  0.5000000000000000   0.3156712600000000  0.8002282900000000  0.0000000000000000   0.6843287400000000  0.8002282900000000  0.5000000000000000   0.8156712600000000  0.6997717100000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6843287400000000  0.1997717100000000  0.0000000000000000   0.8156712600000000  0.3002282900000000  0.5000000000000000   0.1843287400000000  0.3002282900000000  0.0000000000000000   0.3156712600000000  0.1997717100000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000vasp-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     1     3 0.000 0.000 0.000