# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cbe9ecd2-f241-4314-8893-305817ba1734/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 Rb2Cd(PSe3)2 / P2_1/c (14) / materials id 541897](https://mdr.nims.go.jp/datasets/d1468ff3-0185-450a-bbb7-bab6b7702d63)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 Rb Se P   1.0     6.6149953500000001    0.0000000000000000   -0.0270862100000000     0.0000000000000000   12.5063167300000000    0.0000000000000000    -5.5452231400000001    0.0000000000000000    7.7146882500000000 Cd Rb Se P   2   4  12   4Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7253232600000000  0.8203556500000000  0.9806008200000000   0.2746767400000000  0.3203556500000000  0.5193991800000000   0.2746767400000000  0.1796443500000000  0.0193991800000000   0.7253232600000000  0.6796443500000000  0.4806008200000000   0.2369501400000000  0.8180090400000000  0.4501443900000000   0.7630498600000000  0.3180090400000000  0.0498556100000000   0.7630498600000000  0.1819909600000000  0.5498556100000001   0.2369501400000000  0.6819909600000000  0.9501443899999999   0.0384760500000000  0.0746262400000000  0.2353676500000000   0.9615239500000000  0.5746262400000000  0.2646323500000000   0.9615239500000000  0.9253737600000000  0.7646323500000000   0.0384760500000000  0.4253737600000000  0.7353676499999999   0.5263685000000000  0.5735490900000000  0.7444164700000000   0.4736315000000000  0.0735490900000000  0.7555835300000000   0.4736315000000000  0.4264509100000000  0.2555835300000000   0.5263685000000000  0.9264509100000000  0.2444164700000000   0.3473839900000000  0.9593379399999999  0.3739329300000000   0.6526160100000000  0.4593379400000000  0.1260670700000000   0.6526160100000000  0.0406620600000000  0.6260670699999999   0.3473839900000000  0.5406620600000001  0.8739329300000001vasp-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     4     2     3 0.000 0.000 0.000