# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/98d1576b-0d59-4290-b20f-689c1c0a41d5/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 RbAsSe2 / C2/c (15) / materials id 28562](https://mdr.nims.go.jp/datasets/70b7a931-f696-4a2d-a4cd-23bda7c080de)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 As Se Rb   1.0    22.9900198200000005    0.0000000000000000   -0.0479251100000000     0.0000000000000000    9.9007775200000001    0.0000000000000000    -1.9463447899999999    0.0000000000000000    9.2148668899999997 As Se Rb  16  32  16Direct   0.8492976400000000  0.6464079100000000  0.9495541199999999   0.8931063000000000  0.2990451700000000  0.8405823900000000   0.6068937000000000  0.7990451700000000  0.6594176100000000   0.6068937000000000  0.2009548300000000  0.1594176100000000   0.8931063000000000  0.7009548299999999  0.3405823900000000   0.6507023599999999  0.1464079100000000  0.5504458800000001   0.6507023599999999  0.8535920900000000  0.0504458800000000   0.8492976400000000  0.3535920900000000  0.4495541200000000   0.3492976400000000  0.1464079100000000  0.9495541199999999   0.3931063000000000  0.7990451700000000  0.8405823900000000   0.1068937000000000  0.2990451700000000  0.6594176100000000   0.1068937000000000  0.7009548299999999  0.1594176100000000   0.3931063000000000  0.2009548300000000  0.3405823900000000   0.1507023600000000  0.6464079100000000  0.5504458800000001   0.1507023600000000  0.3535920900000000  0.0504458800000000   0.3492976400000000  0.8535920900000000  0.4495541200000000   0.8973148000000000  0.9178107900000000  0.4365301500000000   0.6026852000000000  0.4178107900000000  0.0634698500000000   0.6026852000000000  0.5821892100000000  0.5634698499999999   0.8022708400000000  0.2832292400000000  0.6482711800000001   0.8973148000000000  0.0821892100000000  0.9365301500000001   0.8022708400000000  0.7167707600000000  0.1482711800000000   0.6977291600000000  0.2167707600000000  0.3517288200000000   0.6977291600000000  0.7832292400000000  0.8517288199999999   0.9456254900000000  0.2710269100000000  0.5129274300000000   0.5543745099999999  0.7710269100000000  0.9870725700000000   0.5543745099999999  0.2289730900000000  0.4870725700000000   0.9456254900000000  0.7289730900000000  0.0129274300000000   0.8522430500000000  0.5911234200000000  0.5322234400000000   0.6477569500000000  0.0911234200000000  0.9677765600000000   0.6477569500000000  0.9088765800000000  0.4677765600000000   0.8522430500000000  0.4088765800000000  0.0322234400000000   0.3973148000000000  0.4178107900000000  0.4365301500000000   0.1026852000000000  0.9178107900000000  0.0634698500000000   0.1026852000000000  0.0821892100000000  0.5634698499999999   0.3022708400000000  0.7832292400000000  0.6482711800000001   0.3973148000000000  0.5821892100000000  0.9365301500000001   0.3022708400000000  0.2167707600000000  0.1482711800000000   0.1977291600000000  0.7167707600000000  0.3517288200000000   0.1977291600000000  0.2832292400000000  0.8517288199999999   0.4456254900000000  0.7710269100000000  0.5129274300000000   0.0543745100000000  0.2710269100000000  0.9870725700000000   0.0543745100000000  0.7289730900000000  0.4870725700000000   0.4456254900000000  0.2289730900000000  0.0129274300000000   0.3522430500000000  0.0911234200000000  0.5322234400000000   0.1477569500000000  0.5911234200000000  0.9677765600000000   0.1477569500000000  0.4088765800000000  0.4677765600000000   0.3522430500000000  0.9088765800000000  0.0322234400000000   0.5000000000000000  0.0366186000000000  0.7500000000000000   0.5000000000000000  0.9633814000000001  0.2500000000000000   0.5000000000000000  0.4786868000000000  0.7500000000000000   0.5000000000000000  0.5213132000000000  0.2500000000000000   0.7995360499999999  0.0736321900000000  0.1628872400000000   0.7004639500000001  0.5736321900000000  0.3371127600000000   0.7004639500000001  0.4263678100000000  0.8371127600000000   0.7995360499999999  0.9263678100000000  0.6628872400000000   0.0000000000000000  0.5366185999999999  0.7500000000000000   0.0000000000000000  0.4633814000000000  0.2500000000000000   0.0000000000000000  0.9786868000000000  0.7500000000000000   0.0000000000000000  0.0213132000000000  0.2500000000000000   0.2995360500000000  0.5736321900000000  0.1628872400000000   0.2004639500000000  0.0736321900000000  0.3371127600000000   0.2004639500000000  0.9263678100000000  0.8371127600000000   0.2995360500000000  0.4263678100000000  0.6628872400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2     2 0.000 0.000 0.000