# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2801596-7f39-4dec-a217-6458f06092e5/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 CoPSe / Pbca (61) / materials id 10368](https://mdr.nims.go.jp/datasets/826968bd-8184-4ee2-94a8-d690a136964f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 02Aug2007                  </c></rc>    <rc><c>  48</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 = 348.358400     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 = 348.358400     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 P Co Se   1.0     5.5207875900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5953315500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0599371600000005 P Co Se   8   8   8Direct   0.1302471900000000  0.6782828900000000  0.5640489399999999   0.3697528100000000  0.3217171100000000  0.0640489400000000   0.8697528100000000  0.1782828900000000  0.9359510600000001   0.6302471900000000  0.8217171100000000  0.4359510600000000   0.6302471900000000  0.6782828900000000  0.9359510600000001   0.1302471900000000  0.8217171100000000  0.0640489400000000   0.3697528100000000  0.1782828900000000  0.5640489399999999   0.8697528100000000  0.3217171100000000  0.4359510600000000   0.5125401400000000  0.1800619400000000  0.3789956500000000   0.5125401400000000  0.3199380600000000  0.8789956500000000   0.9874598600000000  0.6800619400000000  0.3789956500000000   0.4874598600000000  0.8199380600000000  0.6210043500000000   0.0125401400000000  0.3199380600000000  0.6210043500000000   0.9874598600000000  0.8199380600000000  0.8789956500000000   0.4874598600000000  0.6800619400000000  0.1210043500000000   0.0125401400000000  0.1800619400000000  0.1210043500000000   0.6192424000000001  0.0686958500000000  0.1775905400000000   0.1192424000000000  0.4313041500000000  0.8224094600000000   0.3807576000000000  0.5686958500000000  0.3224094600000000   0.8807576000000000  0.9313041500000000  0.6775905400000000   0.3807576000000000  0.9313041500000000  0.8224094600000000   0.8807576000000000  0.5686958500000000  0.1775905400000000   0.6192424000000001  0.4313041500000000  0.6775905400000000   0.1192424000000000  0.0686958500000000  0.3224094600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 348.358400     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     4     4     2 0.000 0.000 0.000