# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/99b26438-4da5-48c2-8cff-3a5997da9a96/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 Rb2NbAgSe4 / Fddd (70) / materials id 9764](https://mdr.nims.go.jp/datasets/f4938137-9d37-4a19-9296-d06c8e6376bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 Se Rb Nb Ag   1.0     6.0084433300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8612497999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.1269129100000015 Se Rb Nb Ag  32  16   8   8Direct   0.0255882400000000  0.1463756400000000  0.8086624700000000   0.7244117600000000  0.3963756400000000  0.5586624700000000   0.2755882400000000  0.3963756400000000  0.4413375300000000   0.2755882400000000  0.6036243600000000  0.5586624700000000   0.0255882400000000  0.3536243600000000  0.6913375300000000   0.4744117600000000  0.1463756400000000  0.6913375300000000   0.4744117600000000  0.3536243600000000  0.8086624700000000   0.7244117600000000  0.6036243600000000  0.4413375300000000   0.0255882400000000  0.6463756400000000  0.3086624700000000   0.7244117600000000  0.8963756400000000  0.0586624700000000   0.2755882400000000  0.8963756400000000  0.9413375300000000   0.2755882400000000  0.1036243600000000  0.0586624700000000   0.0255882400000000  0.8536243600000000  0.1913375300000000   0.4744117600000000  0.6463756400000000  0.1913375300000000   0.4744117600000000  0.8536243600000000  0.3086624700000000   0.7244117600000000  0.1036243600000000  0.9413375300000000   0.5255882400000000  0.1463756400000000  0.3086624700000000   0.2244117600000000  0.3963756400000000  0.0586624700000000   0.7755882400000000  0.3963756400000000  0.9413375300000000   0.7755882400000000  0.6036243600000000  0.0586624700000000   0.5255882400000000  0.3536243600000000  0.1913375300000000   0.9744117600000000  0.1463756400000000  0.1913375300000000   0.9744117600000000  0.3536243600000000  0.3086624700000000   0.2244117600000000  0.6036243600000000  0.9413375300000000   0.5255882400000000  0.6463756400000000  0.8086624700000000   0.2244117600000000  0.8963756400000000  0.5586624700000000   0.7755882400000000  0.8963756400000000  0.4413375300000000   0.7755882400000000  0.1036243600000000  0.5586624700000000   0.5255882400000000  0.8536243600000000  0.6913375300000000   0.9744117600000000  0.6463756400000000  0.6913375300000000   0.9744117600000000  0.8536243600000000  0.8086624700000000   0.2244117600000000  0.1036243600000000  0.4413375300000000   0.5000000000000000  0.5000000000000000  0.6812319400000000   0.2500000000000000  0.2500000000000000  0.5687680600000000   0.0000000000000000  0.5000000000000000  0.8187680600000000   0.7500000000000000  0.2500000000000000  0.4312319400000000   0.5000000000000000  0.0000000000000000  0.1812319400000000   0.2500000000000000  0.7500000000000000  0.0687680600000000   0.0000000000000000  0.0000000000000000  0.3187680600000000   0.7500000000000000  0.7500000000000000  0.9312319400000000   0.0000000000000000  0.5000000000000000  0.1812319400000000   0.7500000000000000  0.2500000000000000  0.0687680600000000   0.5000000000000000  0.5000000000000000  0.3187680600000000   0.2500000000000000  0.2500000000000000  0.9312319400000000   0.0000000000000000  0.0000000000000000  0.6812319400000000   0.7500000000000000  0.7500000000000000  0.5687680600000000   0.5000000000000000  0.0000000000000000  0.8187680600000000   0.2500000000000000  0.7500000000000000  0.4312319400000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     1     1 0.000 0.000 0.000