# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ecaab1b2-54de-493b-a3b1-9b5a21adf3de/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 K3RhCl6 / P2_1/c (14) / materials id 28837](https://mdr.nims.go.jp/datasets/abf8d838-2e5b-4e17-b7de-4b1a448d5478)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Cl K Rh   1.0    12.4570764999999994    0.0000000000000000    0.0787388600000000     0.0000000000000000    7.4543849499999997    0.0000000000000000    -3.6617359100000000    0.0000000000000000   11.1994483799999998 Cl K Rh  24  12   4Direct   0.5895977800000001  0.2556542300000000  0.1020067100000000   0.6219734800000001  0.6862638300000000  0.6392508600000000   0.3780265200000000  0.1862638300000000  0.8607491400000000   0.3780265200000000  0.3137361700000000  0.3607491400000000   0.9989151600000000  0.1282288500000000  0.6799898799999999   0.0010848400000000  0.6282288499999999  0.8200101200000001   0.0010848400000000  0.8717711500000001  0.3200101200000000   0.9989151600000000  0.3717711500000000  0.1799898800000000   0.1475332000000000  0.1899120800000000  0.4939652800000000   0.8524668000000000  0.6899120800000000  0.0060347200000000   0.8524668000000000  0.8100879200000000  0.5060347199999999   0.1475332000000000  0.3100879200000000  0.9939652800000000   0.1381822300000000  0.7955879900000000  0.6020081400000000   0.8618177700000000  0.2955879900000000  0.8979918600000000   0.8618177700000000  0.2044120100000000  0.3979918600000000   0.1381822300000000  0.7044120100000000  0.1020081400000000   0.3811966700000000  0.9948400400000000  0.1191892600000000   0.5895977800000001  0.2443457700000000  0.6020067099999999   0.6188033300000000  0.0051599600000000  0.8808107400000000   0.3811966700000000  0.5051599600000001  0.6191892600000000   0.6188033300000000  0.4948400400000000  0.3808107400000000   0.4104022200000000  0.7556542300000000  0.3979932900000000   0.4104022200000000  0.7443457700000000  0.8979932900000001   0.6219734800000001  0.8137361700000000  0.1392508600000000   0.4026383300000000  0.5475878000000001  0.1425972000000000   0.1819399800000000  0.4265516900000000  0.7328908700000001   0.8180600200000000  0.9265516900000000  0.7671091300000000   0.8180600200000000  0.5734483100000001  0.2671091300000000   0.1812672800000000  0.9325769900000001  0.8849435800000000   0.8187327200000000  0.4325769900000000  0.6150564199999999   0.8187327200000000  0.0674230100000000  0.1150564200000000   0.1812672800000000  0.5674230099999999  0.3849435800000000   0.1819399800000000  0.0734483100000000  0.2328908700000000   0.5973616700000000  0.4524122000000000  0.8574028000000000   0.5973616700000000  0.0475878000000000  0.3574028000000000   0.4026383300000000  0.9524122000000000  0.6425972000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     2 0.000 0.000 0.000