# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3b6e9db8-6b0c-45ee-ad3e-d6244354bcf4/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 PrBS3 / Pna2_1 (33) / materials id 862754](https://mdr.nims.go.jp/datasets/ea8ae5e6-88c6-43f1-9145-8352658fa176)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 = 414.198200     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 B S   1.0     7.5624111100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9214927700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8673823800000005 Pr B S   4   4  12Direct   0.1142613900000000  0.9277654600000000  0.4333492900000000   0.8857386100000000  0.0722345400000000  0.9333492900000000   0.3857386100000000  0.4277654600000000  0.9333492900000000   0.6142613900000000  0.5722345400000000  0.4333492900000000   0.1467283700000000  0.4033145900000000  0.6046894100000000   0.8532716300000001  0.5966854100000001  0.1046894100000000   0.3532716300000000  0.9033145900000000  0.1046894100000000   0.6467283699999999  0.0966854100000000  0.6046894100000000   0.1744176000000000  0.1592042000000000  0.7268557200000000   0.8255824000000000  0.8407958000000000  0.2268557200000000   0.3255824000000000  0.6592042000000000  0.2268557200000000   0.6744176000000000  0.3407958000000000  0.7268557200000000   0.7994491900000000  0.8641074900000000  0.6366946300000000   0.2005508100000000  0.1358925100000000  0.1366946300000000   0.7005508100000000  0.3641074900000000  0.1366946300000000   0.2994491900000000  0.6358925100000000  0.6366946300000000   0.0000897400000000  0.4079003500000000  0.4442309400000000   0.9999102600000001  0.5920996500000000  0.9442309400000000   0.4999102600000000  0.9079003500000000  0.9442309400000000   0.5000897399999999  0.0920996500000000  0.4442309400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     3     2 0.000 0.000 0.000