# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1d19f833-4789-447a-a49d-e79c22fc07b7/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 Zn4P6SN12 / I-43m (217) / materials id 15833](https://mdr.nims.go.jp/datasets/bcf007ee-8639-4083-932c-7026b718ee24)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   2</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</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 = 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 N P S Zn   1.0     8.1739555599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1739555599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1739555599999996 N P S Zn  24  12   2   8Direct   0.9086354300000000  0.6398504300000001  0.3601495700000000   0.5913645700000000  0.1398504300000000  0.1398504300000000   0.3601495700000000  0.0913645700000000  0.3601495700000000   0.3601495700000000  0.3601495700000000  0.0913645700000000   0.8601495700000000  0.4086354300000000  0.1398504300000000   0.1398504300000000  0.5913645700000000  0.1398504300000000   0.1398504300000000  0.1398504300000000  0.5913645700000000   0.8601495700000000  0.1398504300000000  0.4086354300000000   0.9086354300000000  0.3601495700000000  0.6398504300000001   0.1398504300000000  0.8601495700000000  0.4086354300000000   0.0913645700000000  0.3601495700000000  0.3601495700000000   0.1398504300000000  0.4086354300000000  0.8601495700000000   0.4086354300000000  0.1398504300000000  0.8601495700000000   0.0913645700000000  0.6398504300000001  0.6398504300000001   0.8601495700000000  0.5913645700000000  0.8601495700000000   0.8601495700000000  0.8601495700000000  0.5913645700000000   0.3601495700000000  0.9086354300000000  0.6398504300000001   0.6398504300000001  0.0913645700000000  0.6398504300000001   0.6398504300000001  0.6398504300000001  0.0913645700000000   0.3601495700000000  0.6398504300000001  0.9086354300000000   0.4086354300000000  0.8601495700000000  0.1398504300000000   0.6398504300000001  0.3601495700000000  0.9086354300000000   0.5913645700000000  0.8601495700000000  0.8601495700000000   0.6398504300000001  0.9086354300000000  0.3601495700000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6651982700000000  0.3348017300000000  0.6651982700000000   0.8348017300000000  0.1651982700000000  0.1651982700000000   0.6651982700000000  0.6651982700000000  0.3348017300000000   0.3348017300000000  0.3348017300000000  0.3348017300000000   0.1651982700000000  0.8348017300000000  0.1651982700000000   0.3348017300000000  0.6651982700000000  0.6651982700000000   0.1651982700000000  0.1651982700000000  0.8348017300000000   0.8348017300000000  0.8348017300000000  0.8348017300000000vasp-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     2     2 0.000 0.000 0.000