# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d896619f-1202-424a-acef-2b8af92a6a2f/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 CsPr(SO4)2 / Pnna (52) / materials id 540686](https://mdr.nims.go.jp/datasets/a2f62768-4ac9-4dcf-93e7-f86575edffed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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/POSCAR-unitcell Pr Cs S O   1.0     9.5982873200000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.9974540500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4684509600000002 Pr Cs S O   4   4   8  32Direct   0.2500000000000000  0.5000000000000000  0.6750655400000001   0.2500000000000000  0.0000000000000000  0.8249344600000000   0.7500000000000000  0.5000000000000000  0.3249344600000000   0.7500000000000000  0.0000000000000000  0.1750655400000000   0.0762278800000000  0.2500000000000000  0.2500000000000000   0.4237721200000000  0.7500000000000000  0.2500000000000000   0.9237721200000000  0.7500000000000000  0.7500000000000000   0.5762278800000000  0.2500000000000000  0.7500000000000000   0.4141820900000000  0.4151590100000000  0.2369234200000000   0.0858179100000000  0.5848409900000000  0.2369234200000000   0.4141820900000000  0.0848409900000000  0.2630765800000000   0.0858179100000000  0.9151590100000000  0.2630765800000000   0.5858179100000001  0.5848409900000000  0.7630765800000000   0.9141820899999999  0.4151590100000000  0.7630765800000000   0.5858179100000001  0.9151590100000000  0.7369234200000000   0.9141820899999999  0.0848409900000000  0.7369234200000000   0.4036312800000000  0.5180595099999998  0.3057863800000000   0.0963687200000000  0.4819404900000000  0.3057863800000000   0.4036312800000000  0.9819404900000001  0.1942136200000000   0.0963687200000000  0.0180595100000000  0.1942136200000000   0.5963687200000001  0.4819404900000000  0.6942136200000000   0.9036312800000000  0.5180595099999998  0.6942136200000000   0.5963687200000001  0.0180595100000000  0.8057863800000000   0.9036312800000000  0.9819404900000001  0.8057863800000000   0.5628556800000000  0.3861047000000000  0.2234856200000000   0.9371443200000000  0.6138953000000000  0.2234856200000000   0.5628556800000000  0.1138953000000000  0.2765143800000000   0.9371443200000000  0.8861047000000000  0.2765143800000000   0.4371443200000000  0.6138953000000000  0.7765143800000001   0.0628556800000000  0.3861047000000000  0.7765143800000001   0.4371443200000000  0.8861047000000000  0.7234856199999999   0.0628556800000000  0.1138953000000000  0.7234856199999999   0.3414818600000000  0.3603451400000000  0.4333221100000000   0.1585181400000000  0.6396548600000000  0.4333221100000000   0.3414818600000000  0.1396548600000000  0.0666778900000000   0.1585181400000000  0.8603451400000000  0.0666778900000000   0.6585181400000000  0.6396548600000000  0.5666778900000000   0.8414818600000000  0.3603451400000000  0.5666778900000000   0.6585181400000000  0.8603451400000000  0.9333221100000000   0.8414818600000000  0.1396548600000000  0.9333221100000000   0.3475300300000000  0.3979009000000000  0.9965715900000000   0.1524699700000000  0.6020991000000000  0.9965715900000000   0.3475300300000000  0.1020991000000000  0.5034284099999999   0.1524699700000000  0.8979009000000000  0.5034284099999999   0.6524699700000001  0.6020991000000000  0.0034284100000000   0.8475300299999999  0.3979009000000000  0.0034284100000000   0.6524699700000001  0.8979009000000000  0.4965715900000000   0.8475300299999999  0.1020991000000000  0.4965715900000000vasp-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     1     4 0.000 0.000 0.000