# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b38f46ec-e86f-4df7-bd2a-a3eddf5931c0/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 Cd4P6SN12 / I-43m (217) / materials id 8921](https://mdr.nims.go.jp/datasets/90ad27e0-1125-401f-a0a6-1b850c8998a1)

## 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>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 Cd   1.0     8.4850560599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4850560599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4850560599999998 N P S Cd  24  12   2   8Direct   0.3555864000000000  0.3555864000000000  0.9277010700000000   0.9277010700000000  0.3555864000000000  0.3555864000000000   0.1444136000000000  0.1444136000000000  0.4277010700000000   0.1444136000000000  0.4277010700000000  0.1444136000000000   0.8555864000000000  0.5722989300000000  0.1444136000000000   0.8555864000000000  0.1444136000000000  0.5722989300000000   0.4277010700000000  0.1444136000000000  0.1444136000000000   0.5722989300000000  0.1444136000000000  0.8555864000000000   0.5722989300000000  0.8555864000000000  0.1444136000000000   0.1444136000000000  0.5722989300000000  0.8555864000000000   0.3555864000000000  0.9277010700000000  0.3555864000000000   0.1444136000000000  0.8555864000000000  0.5722989300000000   0.8555864000000000  0.8555864000000000  0.4277010700000000   0.4277010700000000  0.8555864000000000  0.8555864000000000   0.6444136000000000  0.6444136000000000  0.9277010700000000   0.6444136000000000  0.9277010700000000  0.6444136000000000   0.3555864000000000  0.0722989300000000  0.6444136000000000   0.3555864000000000  0.6444136000000000  0.0722989300000000   0.9277010700000000  0.6444136000000000  0.6444136000000000   0.0722989300000000  0.6444136000000000  0.3555864000000000   0.0722989300000000  0.3555864000000000  0.6444136000000000   0.6444136000000000  0.0722989300000000  0.3555864000000000   0.8555864000000000  0.4277010700000000  0.8555864000000000   0.6444136000000000  0.3555864000000000  0.0722989300000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3326394300000000  0.3326394300000000  0.6673605700000000   0.3326394300000000  0.6673605700000000  0.3326394300000000   0.6673605700000000  0.3326394300000000  0.3326394300000000   0.1673605700000000  0.1673605700000000  0.1673605700000000   0.8326394300000000  0.8326394300000000  0.1673605700000000   0.8326394300000000  0.1673605700000000  0.8326394300000000   0.1673605700000000  0.8326394300000000  0.8326394300000000   0.6673605700000000  0.6673605700000000  0.6673605700000000vasp-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