# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/901a241b-fe45-4d6a-982d-85130075aeca/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 Cd4P2Cl3 / Pa-3 (205) / materials id 29746](https://mdr.nims.go.jp/datasets/d57a7843-f778-43b6-b64b-8157d75b7b36)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</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 = 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/POSCAR-unitcell P Cl Cd   1.0    12.0947242300000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0947242300000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0947242300000006 P Cl Cd  16  24  32Direct   0.4482748500000000  0.5517251500000000  0.0517251500000000   0.0517251500000000  0.4482748500000000  0.5517251500000000   0.5517251500000000  0.0517251500000000  0.4482748500000000   0.9482748500000000  0.9482748500000000  0.9482748500000000   0.5517251500000000  0.4482748500000000  0.9482748500000000   0.9482748500000000  0.5517251500000000  0.4482748500000000   0.4482748500000000  0.9482748500000000  0.5517251500000000   0.0517251500000000  0.0517251500000000  0.0517251500000000   0.1040602700000000  0.6040602700000000  0.8959397300000000   0.8959397300000000  0.1040602700000000  0.6040602700000000   0.6040602700000000  0.8959397300000000  0.1040602700000000   0.3959397300000000  0.3959397300000000  0.3959397300000000   0.8959397300000000  0.3959397300000000  0.1040602700000000   0.1040602700000000  0.8959397300000000  0.3959397300000000   0.3959397300000000  0.1040602700000000  0.8959397300000000   0.6040602700000000  0.6040602700000000  0.6040602700000000   0.1864882000000000  0.5703381400000000  0.2321452500000000   0.2321452500000000  0.1864882000000000  0.5703381400000000   0.5703381400000000  0.2321452500000000  0.1864882000000000   0.9296618600000000  0.7678547500000000  0.6864882000000000   0.7321452500000001  0.3135118000000000  0.4296618600000000   0.4296618600000000  0.7321452500000001  0.3135118000000000   0.2678547500000000  0.8135118000000000  0.0703381400000000   0.7678547500000000  0.6864882000000000  0.9296618600000000   0.0703381400000000  0.2678547500000000  0.8135118000000000   0.6864882000000000  0.9296618600000000  0.7678547500000000   0.8135118000000000  0.0703381400000000  0.2678547500000000   0.3135118000000000  0.4296618600000000  0.7321452500000001   0.8135118000000000  0.4296618600000000  0.7678547500000000   0.7678547500000000  0.8135118000000000  0.4296618600000000   0.4296618600000000  0.7678547500000000  0.8135118000000000   0.0703381400000000  0.2321452500000000  0.3135118000000000   0.2678547500000000  0.6864882000000000  0.5703381400000000   0.5703381400000000  0.2678547500000000  0.6864882000000000   0.7321452500000001  0.1864882000000000  0.9296618600000000   0.2321452500000000  0.3135118000000000  0.0703381400000000   0.9296618600000000  0.7321452500000001  0.1864882000000000   0.3135118000000000  0.0703381400000000  0.2321452500000000   0.1864882000000000  0.9296618600000000  0.7321452500000001   0.6864882000000000  0.5703381400000000  0.2678547500000000   0.2218048500000000  0.7218048500000001  0.7781951499999999   0.7781951499999999  0.2218048500000000  0.7218048500000001   0.7218048500000001  0.7781951499999999  0.2218048500000000   0.2781951500000000  0.2781951500000000  0.2781951500000000   0.7781951499999999  0.2781951500000000  0.2218048500000000   0.2218048500000000  0.7781951499999999  0.2781951500000000   0.2781951500000000  0.2218048500000000  0.7781951499999999   0.7218048500000001  0.7218048500000001  0.7218048500000001   0.2486837200000000  0.5266470800000000  0.0146953600000000   0.0146953600000000  0.2486837200000000  0.5266470800000000   0.5266470800000000  0.0146953600000000  0.2486837200000000   0.9733529200000000  0.9853046400000000  0.7486837200000001   0.5146953599999999  0.2513162800000000  0.4733529200000000   0.4733529200000000  0.5146953599999999  0.2513162800000000   0.4853046400000000  0.7513162799999999  0.0266470800000000   0.9853046400000000  0.7486837200000001  0.9733529200000000   0.0266470800000000  0.4853046400000000  0.7513162799999999   0.7486837200000001  0.9733529200000000  0.9853046400000000   0.7513162799999999  0.0266470800000000  0.4853046400000000   0.2513162800000000  0.4733529200000000  0.5146953599999999   0.7513162799999999  0.4733529200000000  0.9853046400000000   0.9853046400000000  0.7513162799999999  0.4733529200000000   0.4733529200000000  0.9853046400000000  0.7513162799999999   0.0266470800000000  0.0146953600000000  0.2513162800000000   0.4853046400000000  0.7486837200000001  0.5266470800000000   0.5266470800000000  0.4853046400000000  0.7486837200000001   0.5146953599999999  0.2486837200000000  0.9733529200000000   0.0146953600000000  0.2513162800000000  0.0266470800000000   0.9733529200000000  0.5146953599999999  0.2486837200000000   0.2513162800000000  0.0266470800000000  0.0146953600000000   0.2486837200000000  0.9733529200000000  0.5146953599999999   0.7486837200000001  0.5266470800000000  0.4853046400000000vasp-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     2     2     2 0.000 0.000 0.000