# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6197915e-09b2-4aae-bb5a-a67061caadd0/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 RbSnAsO5 / Pna2_1 (33) / materials id 15108](https://mdr.nims.go.jp/datasets/59370825-2358-4074-8921-04f1f26828b4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O As Rb Sn   1.0    13.6737261300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8241582500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9966394399999992 O As Rb Sn  40   8   8   8Direct   0.2565072100000000  0.4675903700000000  0.8729184000000000   0.7434927900000000  0.5324096300000001  0.3729184000000000   0.7565072100000000  0.0324096300000000  0.8729184000000000   0.2434927900000000  0.9675903700000000  0.3729184000000000   0.7515297800000000  0.9718228900000000  0.1101612700000000   0.2484702200000000  0.0281771100000000  0.6101612700000000   0.2515297800000000  0.5281771100000000  0.1101612700000000   0.7484702200000000  0.4718228900000000  0.6101612700000000   0.2315331100000000  0.0465732500000000  0.8638068000000000   0.7684668900000000  0.9534267500000000  0.3638068000000000   0.7315331100000000  0.4534267500000000  0.8638068000000000   0.2684668900000000  0.5465732500000000  0.3638068000000000   0.7220988600000000  0.5283415499999999  0.1217833200000000   0.2779011400000000  0.4716584500000000  0.6217833200000000   0.2220988600000000  0.9716584500000000  0.1217833200000000   0.4007313400000000  0.8179228300000000  0.2117119800000000   0.7779011400000000  0.0283415500000000  0.6217833200000000   0.8977763300000000  0.3040153500000000  0.4594249000000000   0.6022236700000000  0.8040153500000000  0.9594249000000000   0.3977763300000000  0.1959846500000000  0.4594249000000000   0.6020114300000000  0.1923023500000000  0.0157953500000000   0.3979885700000000  0.8076976499999999  0.5157953500000000   0.1020114300000000  0.3076976500000000  0.0157953500000000   0.8979885700000000  0.6923023500000001  0.5157953500000000   0.5107821600000000  0.5103926600000002  0.1150874300000000   0.4892178400000000  0.4896073400000000  0.6150874300000000   0.0107821600000000  0.9896073399999999  0.1150874300000000   0.9892178400000000  0.0103926600000000  0.6150874300000000   0.0132221200000000  0.0212748300000000  0.8594036100000000   0.9867778800000000  0.9787251700000000  0.3594036100000000   0.5132221200000000  0.4787251700000000  0.8594036100000000   0.4867778800000000  0.5212748300000001  0.3594036100000000   0.5965667400000000  0.8113711299999999  0.2585377600000000   0.4034332600000000  0.1886288700000000  0.7585377600000001   0.0965667400000000  0.6886288700000001  0.2585377600000000   0.9034332600000000  0.3113711300000000  0.7585377600000001   0.0992686600000000  0.3179228300000000  0.7117119800000000   0.9007313400000000  0.6820771700000000  0.2117119800000000   0.5992686600000000  0.1820771700000000  0.7117119800000000   0.1022236700000000  0.6959846500000000  0.9594249000000000   0.6760405400000000  0.9975209300000000  0.9881298500000000   0.3239594600000000  0.0024790700000000  0.4881298500000000   0.1760405400000000  0.5024790700000000  0.9881298500000000   0.8239594600000000  0.4975209300000000  0.4881298500000000   0.0025152100000000  0.1672324300000000  0.7341889500000001   0.9974847900000000  0.8327675700000000  0.2341889500000000   0.5025152100000000  0.3327675700000000  0.7341889500000001   0.4974847900000000  0.6672324300000000  0.2341889500000000   0.3773718400000000  0.7775087100000000  0.7919807100000000   0.1226281600000000  0.2775087100000000  0.2919807100000000   0.8773718400000000  0.7224912900000000  0.7919807100000000   0.8881626200000000  0.3107128800000000  0.0478323000000000   0.6118373800000000  0.8107128800000000  0.5478323000000000   0.1118373800000000  0.6892871199999999  0.5478323000000000   0.3881626200000000  0.1892871200000000  0.0478323000000000   0.6226281600000000  0.2224912900000000  0.2919807100000000   0.7501677000000000  0.7460864300000001  0.2371120000000000   0.2498323000000000  0.2539135700000000  0.7371120000000000   0.2501677000000000  0.7539135700000000  0.2371120000000000   0.6260514300000000  0.5008432000000000  0.9858253100000000   0.3739485700000000  0.4991568000000000  0.4858253100000000   0.1260514300000000  0.9991568000000000  0.9858253100000000   0.8739485700000000  0.0008432000000000  0.4858253100000000   0.7498323000000000  0.2460864300000000  0.7371120000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2 0.000 0.000 0.000