# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1740ab1-ff81-4530-a6b6-f4cbdaeabbfc/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 Rb2SnO3 / Cmc2_1 (36) / materials id 753798](https://mdr.nims.go.jp/datasets/e955d345-b380-477f-ba05-c6bea62ee0c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb Sn O   1.0    10.7262928899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4460260199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7881312800000000 Rb Sn O   8   4  12Direct   0.8393196700000000  0.6428320000000001  0.2541723100000000   0.8393196700000000  0.3571680000000000  0.7541723100000000   0.1606803300000000  0.3571680000000000  0.7541723100000000   0.1606803300000000  0.6428320000000001  0.2541723100000000   0.3393196700000000  0.1428320000000000  0.2541723100000000   0.3393196700000000  0.8571680000000000  0.7541723100000000   0.6606803299999999  0.8571680000000000  0.7541723100000000   0.6606803299999999  0.1428320000000000  0.2541723100000000   0.0000000000000000  0.9131315600000000  0.7384108400000000   0.0000000000000000  0.0868684400000000  0.2384108400000000   0.5000000000000000  0.4131315600000000  0.7384108400000000   0.5000000000000000  0.5868684399999999  0.2384108400000000   0.6255474400000001  0.5105717500000000  0.4938844700000000   0.6255474400000001  0.4894282500000000  0.9938844700000000   0.0000000000000000  0.6531715900000000  0.7054735999999999   0.0000000000000000  0.3468284100000000  0.2054736000000000   0.3744525600000000  0.4894282500000000  0.9938844700000000   0.3744525600000000  0.5105717500000000  0.4938844700000000   0.1255474400000000  0.0105717500000000  0.4938844700000000   0.1255474400000000  0.9894282500000000  0.9938844700000000   0.5000000000000000  0.1531715900000000  0.7054735999999999   0.5000000000000000  0.8468284100000000  0.2054736000000000   0.8744525599999999  0.9894282500000000  0.9938844700000000   0.8744525599999999  0.0105717500000000  0.4938844700000000vasp-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     2     3     3 0.000 0.000 0.000