# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c9ab7f45-83c3-4eff-ae49-4723a1cfd889/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 RbPSe6 / Pca2_1 (29) / materials id 17945](https://mdr.nims.go.jp/datasets/2cedd77c-262d-4418-b7b7-4e50438ac249)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 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>  96</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 Se Rb   1.0    11.9062282400000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7734898499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2082646900000000 P Se Rb   4  24   4Direct   0.6690437100000000  0.2731909600000000  0.8156683800000000   0.8309562900000000  0.2731909600000000  0.3156683800000000   0.1690437100000000  0.7268090400000000  0.8156683800000000   0.3309562900000000  0.7268090400000000  0.3156683800000000   0.8615529200000001  0.0631567200000000  0.1709063400000000   0.6384470799999999  0.0631567200000000  0.6709063399999999   0.3615529200000000  0.9368432799999999  0.1709063400000000   0.1384470800000000  0.9368432799999999  0.6709063399999999   0.5892982600000001  0.1755537800000000  0.9941183700000000   0.4107017400000000  0.8244462200000000  0.4941183700000000   0.0892982600000000  0.8244462200000000  0.9941183700000000   0.9107017400000000  0.1755537800000000  0.4941183700000000   0.4003331600000000  0.2368313500000000  0.9419641100000000   0.5996668400000000  0.7631686500000000  0.4419641100000000   0.9003331600000000  0.7631686500000000  0.9419641100000000   0.0996668400000000  0.2368313500000000  0.4419641100000000   0.3707964900000000  0.5659510400000001  0.0244157300000000   0.6292035100000000  0.4340489600000000  0.5244157300000001   0.8707964900000000  0.4340489600000000  0.0244157300000000   0.1292035100000000  0.5659510400000001  0.5244157300000001   0.3561715300000000  0.7587023100000000  0.8439045300000000   0.6438284700000000  0.2412976900000000  0.3439045300000000   0.8561715300000000  0.2412976900000000  0.8439045300000000   0.1438284700000000  0.7587023100000000  0.3439045300000000   0.6227393600000000  0.5804384499999999  0.7819101200000000   0.3772606400000000  0.4195615500000000  0.2819101200000000   0.1227393600000000  0.4195615500000000  0.7819101200000000   0.8772606400000000  0.5804384499999999  0.2819101200000000   0.8697353000000000  0.6859837900000000  0.6290224700000000   0.1302647000000000  0.3140162100000000  0.1290224700000000   0.3697353000000000  0.3140162100000000  0.6290224700000000   0.6302647000000000  0.6859837900000000  0.1290224700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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