# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f0a0f0e-3779-4aca-a57d-887e40f42edd/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 Cd2P3Cl / C2/c (15) / materials id 644431](https://mdr.nims.go.jp/datasets/a2e6d4b4-f169-4366-80d9-acad9ecd9995)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 = 356.636800     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 Cd P Cl   1.0     7.9530381800000001    0.0000000000000000   -0.0308562600000000     0.0000000000000000    8.9584674999999994    0.0000000000000000    -1.4044416600000000    0.0000000000000000    7.3681231100000000 Cd P Cl   8  12   4Direct   0.2574828700000000  0.1540438600000000  0.2088275500000000   0.7425171300000000  0.1540438600000000  0.2911724500000000   0.7425171300000000  0.8459561400000000  0.7911724500000000   0.2574828700000000  0.8459561400000000  0.7088275500000000   0.7574828700000000  0.6540438600000000  0.2088275500000000   0.2425171300000000  0.6540438600000000  0.2911724500000000   0.2425171300000000  0.3459561400000000  0.7911724500000000   0.7574828700000000  0.3459561400000000  0.7088275500000000   0.6181377500000000  0.9540493200000000  0.4684164200000000   0.3818622500000000  0.9540493200000000  0.0315835800000000   0.3818622500000000  0.0459506800000000  0.5315835800000002   0.6181377500000000  0.0459506800000000  0.9684164199999999   0.5000000000000000  0.8028011500000000  0.2500000000000000   0.5000000000000000  0.1971988500000000  0.7500000000000000   0.1181377500000000  0.4540493200000000  0.4684164200000000   0.8818622500000000  0.4540493200000000  0.0315835800000000   0.8818622500000000  0.5459506800000000  0.5315835800000002   0.1181377500000000  0.5459506800000000  0.9684164199999999   0.0000000000000000  0.3028011500000000  0.2500000000000000   0.0000000000000000  0.6971988499999999  0.7500000000000000   0.5000000000000000  0.3655574500000000  0.2500000000000000   0.5000000000000000  0.6344425499999999  0.7500000000000000   0.0000000000000000  0.8655574500000001  0.2500000000000000   0.0000000000000000  0.1344425500000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     3     2     3 0.000 0.000 0.000