# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f9f1d5f-001c-4e8a-a4da-2f4bfdfe1ab6/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 Zn2(PS3)3 / C2/m (12) / materials id 27656](https://mdr.nims.go.jp/datasets/064b4572-51c4-4922-8dbc-f74c77022341)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 P S Zn   1.0    18.2087426999999984    0.0000000000000000   -0.0301547500000000     0.0000000000000000   10.5596887699999993    0.0000000000000000    -0.6195017200000000    0.0000000000000000    6.5760057800000000 P S Zn  12  36   8Direct   0.7209737000000001  0.0000000000000000  0.8791940100000000   0.7790262999999999  0.5000000000000000  0.1208059900000000   0.9754202800000000  0.0000000000000000  0.1485392200000000   0.5245797200000000  0.5000000000000000  0.8514607800000000   0.6259462200000000  0.0000000000000000  0.2039410500000000   0.8740537800000000  0.5000000000000000  0.7960589499999999   0.2209737000000000  0.5000000000000000  0.8791940100000000   0.2790263000000000  0.0000000000000000  0.1208059900000000   0.4754202800000000  0.5000000000000000  0.1485392200000000   0.0245797200000000  0.0000000000000000  0.8514607800000000   0.1259462200000000  0.5000000000000000  0.2039410500000000   0.3740537800000000  0.0000000000000000  0.7960589499999999   0.7425112300000001  0.0000000000000000  0.2026408800000000   0.9278976300000000  0.0000000000000000  0.6585034200000000   0.8948699600000000  0.5000000000000000  0.1188746700000000   0.6051300399999999  0.0000000000000000  0.8811253300000000   0.9194677000000000  0.8367605100000000  0.1689546400000000   0.5721023700000001  0.5000000000000000  0.3414965800000000   0.5805323000000000  0.6632394900000000  0.8310453600000001   0.9194677000000000  0.1632394900000000  0.1689546400000000   0.7487800600000001  0.8370229700000000  0.7508865100000000   0.7512199400000000  0.3370229700000000  0.2491134900000000   0.7512199400000000  0.6629770300000000  0.2491134900000000   0.7487800600000001  0.1629770300000000  0.7508865100000000   0.5845666300000000  0.8495033200000000  0.3373340900000000   0.9154333700000000  0.3495033200000000  0.6626659100000001   0.9154333700000000  0.6504966800000000  0.6626659100000001   0.5845666300000000  0.1504966800000000  0.3373340900000000   0.5805323000000000  0.3367605100000000  0.8310453600000001   0.7574887700000000  0.5000000000000000  0.7973591200000000   0.2425112300000000  0.5000000000000000  0.2026408800000000   0.4278976300000000  0.5000000000000000  0.6585034200000000   0.3948699600000000  0.0000000000000000  0.1188746700000000   0.1051300400000000  0.5000000000000000  0.8811253300000000   0.4194677000000000  0.3367605100000000  0.1689546400000000   0.0721023700000000  0.0000000000000000  0.3414965800000000   0.0805323000000000  0.1632394900000000  0.8310453600000001   0.4194677000000000  0.6632394900000000  0.1689546400000000   0.2487800600000000  0.3370229700000000  0.7508865100000000   0.2512199400000000  0.8370229700000000  0.2491134900000000   0.2512199400000000  0.1629770300000000  0.2491134900000000   0.2487800600000000  0.6629770300000000  0.7508865100000000   0.0845666300000000  0.3495033200000000  0.3373340900000000   0.4154333700000000  0.8495033200000000  0.6626659100000001   0.4154333700000000  0.1504966800000000  0.6626659100000001   0.0845666300000000  0.6504966800000000  0.3373340900000000   0.0805323000000000  0.8367605100000000  0.8310453600000001   0.2574887700000000  0.0000000000000000  0.7973591200000000   0.8750928099999999  0.1724980200000000  0.8276855500000000   0.6249071900000001  0.6724980199999999  0.1723144500000000   0.6249071900000001  0.3275019800000000  0.1723144500000000   0.8750928099999999  0.8275019800000000  0.8276855500000000   0.3750928100000000  0.6724980199999999  0.8276855500000000   0.1249071900000000  0.1724980200000000  0.1723144500000000   0.1249071900000000  0.8275019800000000  0.1723144500000000   0.3750928100000000  0.3275019800000000  0.8276855500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     1     2     3 0.000 0.000 0.000