# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fac1263f-78dd-4a19-8a23-921ae229674b/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 MgPSe3 / R-3 (148) / materials id 30943](https://mdr.nims.go.jp/datasets/c9b5858e-aa74-403c-b044-978d679dc1ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</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 = 525.107700     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 = 525.107700     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 Mg P Se   1.0     6.3626424500000001   -0.0000000900000000    0.0000000000000000    -3.1813211400000001    5.5102100299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.4381544700000006 Mg P Se   6   6  18Direct   0.0000000000000000  0.0000000000000000  0.1684562600000000   0.6666666700000000  0.3333333300000000  0.1648770800000000   0.6666666700000000  0.3333333300000000  0.5017895900000000   0.3333333300000000  0.6666666700000000  0.4982104100000000   0.3333333300000000  0.6666666700000000  0.8351229200000000   0.0000000000000000  0.0000000000000000  0.8315437400000000   0.3333333300000000  0.6666666700000000  0.1122419300000000   0.3333333300000000  0.6666666700000000  0.2210914000000000   0.0000000000000000  0.0000000000000000  0.4455752600000000   0.0000000000000000  0.0000000000000000  0.5544247400000000   0.6666666700000000  0.3333333300000000  0.7789086000000001   0.6666666700000000  0.3333333300000000  0.8877580700000000   0.6687036399999999  0.6725532800000000  0.0821967300000000   0.3274467200000000  0.9961503500000000  0.0821967300000000   0.0038496500000000  0.3312963600000000  0.0821967300000000   0.9979630300000000  0.6607800500000001  0.2511366000000000   0.3392199500000000  0.3371829800000000  0.2511366000000000   0.6628170200000000  0.0020369700000000  0.2511366000000000   0.3353703000000000  0.0058866200000000  0.4155300600000000   0.9941133800000000  0.3294836900000000  0.4155300600000000   0.6705163100000000  0.6646297000000000  0.4155300600000000   0.6646297000000000  0.9941133800000000  0.5844699400000000   0.0058866200000000  0.6705163100000000  0.5844699400000000   0.3294836900000000  0.3353703000000000  0.5844699400000000   0.0020369700000000  0.3392199500000000  0.7488634000000001   0.6607800500000001  0.6628170200000000  0.7488634000000001   0.3371829800000000  0.9979630300000000  0.7488634000000001   0.3312963600000000  0.3274467200000000  0.9178032700000001   0.6725532800000000  0.0038496500000000  0.9178032700000001   0.9961503500000000  0.6687036399999999  0.9178032700000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     1 0.000 0.000 0.000