# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6cdc20b7-d9eb-49a7-8009-3c3f1c50f7bf/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 Ba2P7Cl / P2_1/m (11) / materials id 569613](https://mdr.nims.go.jp/datasets/b2002afb-4f59-46d0-a8ea-e463ffae570b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  56</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 P Cl   1.0     6.2766258300000004    0.0000000000000000   -0.0030623500000000     0.0000000000000000    6.7782182000000004    0.0000000000000000    -1.0645642000000000    0.0000000000000000   11.6117620499999994 Ba P Cl   4  14   2Direct   0.7714571500000000  0.7500000000000000  0.9540008700000000   0.5662293400000000  0.7500000000000000  0.3470667200000000   0.2285428500000000  0.2500000000000000  0.0459991300000000   0.4337706600000000  0.2500000000000000  0.6529332800000001   0.9910676100000000  0.7500000000000000  0.5480169699999999   0.8831927200000000  0.0021804400000000  0.1936879300000000   0.6747955900000000  0.2500000000000000  0.2207933500000000   0.3316024100000000  0.7500000000000000  0.5926516600000000   0.8513196199999999  0.5769786900000000  0.6860014900000000   0.8513196199999999  0.9230213100000000  0.6860014900000000   0.1486803800000000  0.0769786900000000  0.3139985100000000   0.1168072800000000  0.9978195600000000  0.8063120699999999   0.3252044100000000  0.7500000000000000  0.7792066500000000   0.1168072800000000  0.5021804400000001  0.8063120699999999   0.1486803800000000  0.4230213100000000  0.3139985100000000   0.6683975900000000  0.2500000000000000  0.4073483400000000   0.8831927200000000  0.4978195600000000  0.1936879300000000   0.0089323900000000  0.2500000000000000  0.4519830300000000   0.6381427399999999  0.2500000000000000  0.9113558400000000   0.3618572600000000  0.7500000000000000  0.0886441600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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