# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d748c93d-403b-49f3-b02d-7024d4f48ed3/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 Ba(PrSe2)2 / I-42d (122) / materials id 33606](https://mdr.nims.go.jp/datasets/20bf2ebd-f5d9-4af9-8656-6a1d64f69ccb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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 = 275.021500     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 Ba Pr Se   1.0     9.1061731500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1061731500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0896068700000008 Ba Pr Se   4   8  16Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1263066300000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.1263066300000000  0.3750000000000000   0.8736933700000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.3736933700000000  0.8750000000000000   0.6263066300000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.6263066300000000  0.8750000000000000   0.3736933700000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.8736933700000000  0.3750000000000000   0.0799933900000000  0.8331391200000000  0.3100890100000000   0.1668608800000000  0.4200066100000000  0.5600890100000000   0.8331391200000000  0.9200066099999999  0.6899109900000000   0.9200066099999999  0.1668608800000000  0.3100890100000000   0.3331391200000000  0.0799933900000000  0.0600890100000000   0.4200066100000000  0.8331391200000000  0.4399109900000000   0.0799933900000000  0.6668608800000000  0.9399109900000000   0.1668608800000000  0.0799933900000000  0.6899109900000000   0.5799933900000001  0.3331391200000000  0.8100890100000000   0.6668608800000000  0.9200066099999999  0.0600890100000000   0.3331391200000000  0.4200066100000000  0.1899109900000000   0.4200066100000000  0.6668608800000000  0.8100890100000000   0.8331391200000000  0.5799933900000001  0.5600890100000000   0.9200066099999999  0.3331391200000000  0.9399109900000000   0.5799933900000001  0.1668608800000000  0.4399109900000000   0.6668608800000000  0.5799933900000001  0.1899109900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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