# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/414a7ba1-a534-4b33-a0a7-929af6ce916c/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 Rb5GeP3 / Pnma (62) / materials id 17978](https://mdr.nims.go.jp/datasets/8b7ab9fc-41f0-4ab7-8133-bb18f27bfa8c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  60</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 Ge Rb   1.0    15.3679466999999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3700381000000004   -0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8010308899999998 P Ge Rb  12   4  20Direct   0.1360940600000000  0.7500000000000000  0.2128090900000000   0.8639059400000000  0.2500000000000000  0.7871909100000000   0.6360940600000000  0.7500000000000000  0.2871909100000000   0.3639059400000000  0.2500000000000000  0.7128090899999999   0.1558452300000000  0.7500000000000000  0.9486528000000000   0.8441547700000001  0.2500000000000000  0.0513472000000000   0.6558452299999999  0.7500000000000000  0.5513471999999999   0.3441547700000000  0.2500000000000000  0.4486528000000000   0.3692694200000000  0.7500000000000000  0.0935598900000000   0.6307305800000000  0.2500000000000000  0.9064401100000000   0.8692694200000000  0.7500000000000000  0.4064401100000000   0.1307305800000000  0.2500000000000000  0.5935598900000000   0.2208748700000000  0.7500000000000000  0.0860222200000000   0.7791251299999999  0.2500000000000000  0.9139777800000000   0.7208748700000001  0.7500000000000000  0.4139777800000000   0.2791251300000000  0.2500000000000000  0.5860222200000000   0.0203634900000000  0.2500000000000000  0.3764005500000000   0.9796365100000000  0.7500000000000000  0.6235994499999999   0.5203634900000000  0.2500000000000000  0.1235994500000000   0.4796365100000000  0.7500000000000000  0.8764005500000001   0.2312886600000000  0.7500000000000000  0.7330703100000000   0.7687113400000000  0.2500000000000000  0.2669296900000000   0.7312886599999999  0.7500000000000000  0.7669296900000000   0.2687113400000000  0.2500000000000000  0.2330703100000000   0.6923422299999999  0.7500000000000000  0.0549147400000000   0.3076577700000000  0.2500000000000000  0.9450852600000000   0.1923422300000000  0.7500000000000000  0.4450852600000000   0.8076577700000001  0.2500000000000000  0.5549147400000001   0.9140874600000000  0.7500000000000000  0.1795986100000000   0.0859125400000000  0.2500000000000000  0.8204013900000000   0.4140874600000000  0.7500000000000000  0.3204013900000000   0.5859125400000000  0.2500000000000000  0.6795986100000000   0.9324080700000000  0.7500000000000000  0.9254280500000001   0.0675919300000000  0.2500000000000000  0.0745719500000000   0.4324080700000000  0.7500000000000000  0.5745719499999999   0.5675919300000001  0.2500000000000000  0.4254280500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     4     1 0.000 0.000 0.000