# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/00bc50d5-61ba-46f1-ac0b-b60fd32a4dfb/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 RbPSe3 / P3_121 (152) / materials id 571464](https://mdr.nims.go.jp/datasets/3eb9bf17-0d12-4ad8-83f1-1e08e59cf576)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb P Se   1.0     7.3661231000000003    0.0000000000000000    0.0000000000000000    -3.6830615400000002    6.3792497499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.1804284799999998 Rb P Se   6   6  18Direct   0.5745273500000000  0.2645066300000000  0.2486447300000000   0.3100207200000000  0.7354933699999999  0.4180219400000000   0.4254726500000000  0.6899792800000000  0.0846886100000000   0.7354933699999999  0.3100207200000000  0.5819780600000000   0.6899792800000000  0.4254726500000000  0.9153113900000001   0.2645066300000000  0.5745273500000000  0.7513552700000000   0.9248544700000000  0.8888578800000000  0.7197634200000000   0.1111421200000000  0.0359965800000000  0.0530967500000000   0.0359965800000000  0.1111421200000000  0.9469032500000000   0.0751455300000000  0.9640034200000001  0.6135699200000000   0.8888578800000000  0.9248544700000000  0.2802365800000000   0.9640034200000001  0.0751455300000000  0.3864300800000000   0.2988612100000000  0.2658479000000000  0.3913310900000000   0.7011387900000000  0.9669867100000000  0.9420022400000000   0.8361555899999999  0.7516742199999999  0.4455459900000000   0.1638444100000000  0.9155186500000000  0.8877873500000000   0.2196762300000000  0.7804711700000000  0.5906115500000000   0.0844813500000000  0.2483257800000000  0.2211206800000000   0.9669867100000000  0.7011387900000000  0.0579977600000000   0.2483257800000000  0.0844813500000000  0.7788793200000000   0.7804711700000000  0.2196762300000000  0.4093884500000000   0.7803237700000000  0.5607949200000000  0.7427217800000000   0.0330132900000000  0.7341521000000000  0.2753355800000000   0.4392050800000000  0.2195288300000000  0.0760551100000000   0.2195288300000000  0.4392050800000000  0.9239448900000000   0.2658479000000000  0.2988612100000000  0.6086689100000000   0.5607949200000000  0.7803237700000000  0.2572782200000000   0.9155186500000000  0.1638444100000000  0.1122126500000000   0.7516742199999999  0.8361555899999999  0.5544540099999999   0.7341521000000000  0.0330132900000000  0.7246644200000000vasp-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     3     3     1 0.000 0.000 0.000