# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/baec7fa9-840e-4984-99c0-6c0799aa8ee6/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 SiSnO3 / P2/c (13) / materials id 776110](https://mdr.nims.go.jp/datasets/0bb2bd0c-6f28-4797-bb11-00dc8991d87b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  72</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/POSCAR-unitcell Si Sn O   1.0    11.3635435600000001    0.0000000000000000   -0.0572451300000000     0.0000000000000000    6.9543449600000002    0.0000000000000000    -6.5768832599999998    0.0000000000000000   11.1731470300000009 Si Sn O  12  12  36Direct   0.8564543600000000  0.4075521400000000  0.8958987800000000   0.5400003700000000  0.1290756900000000  0.6557391900000000   0.2518293700000000  0.1763006500000000  0.4552883300000000   0.4599996300000000  0.1290756900000000  0.8442608100000000   0.1435456400000000  0.4075521400000000  0.6041012200000000   0.7481706299999999  0.1763006500000000  0.0447116700000000   0.2518293700000000  0.8236993500000001  0.9552883300000000   0.8564543600000000  0.5924478600000000  0.3958987800000000   0.5400003700000000  0.8709243100000000  0.1557391900000000   0.7481706299999999  0.8236993500000001  0.5447116700000000   0.4599996300000000  0.8709243100000000  0.3442608100000000   0.1435456400000000  0.5924478600000000  0.1041012200000000   0.5737508499999999  0.6291586400000000  0.6669399700000000   0.1250221400000000  0.0397035500000000  0.1754798100000000   0.2190350300000000  0.6786762900000001  0.3997823700000000   0.4262491500000000  0.6291586400000000  0.8330600300000000   0.1250221400000000  0.9602964500000000  0.6754798100000000   0.7809649700000000  0.6786762900000001  0.1002176300000000   0.2190350300000000  0.3213237100000000  0.8997823700000001   0.8749778600000000  0.0397035500000000  0.3245201900000000   0.5737508499999999  0.3708413600000000  0.1669399700000000   0.7809649700000000  0.3213237100000000  0.6002176299999999   0.8749778600000000  0.9602964500000000  0.8245201900000000   0.4262491500000000  0.3708413600000000  0.3330600300000000   0.7478100999999999  0.5785798400000000  0.8327101200000000   0.8113432899999999  0.2449030500000000  0.9620315800000000   0.6018863999999999  0.3047112200000000  0.6145526600000000   0.6465422100000000  0.9500295100000000  0.7153124799999999   0.3936744500000000  0.0540249800000000  0.5405367700000000   0.5000000000000000  0.2246309700000000  0.7500000000000000   0.6063255500000000  0.0540249800000000  0.9594632300000000   0.2825897700000000  0.3647898700000000  0.3973960100000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1194667000000000  0.7212535900000000  0.1992782600000000   0.1448518600000000  0.0305184800000000  0.3503114700000000   0.3534577900000000  0.9500295100000000  0.7846875200000000   0.3981136000000000  0.3047112200000000  0.8854473400000000   0.1886567100000000  0.2449030500000000  0.5379684200000000   0.2521899000000000  0.5785798400000000  0.6672898800000000   0.8551481400000001  0.0305184800000000  0.1496885300000000   0.2825897700000000  0.6352101299999999  0.8973960100000000   0.8805333000000000  0.7212535900000000  0.3007217400000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1194667000000000  0.2787464100000000  0.6992782600000000   0.7174102300000000  0.3647898700000000  0.1026039900000000   0.1448518600000000  0.9694815200000000  0.8503114700000001   0.7478100999999999  0.4214201600000000  0.3327101200000000   0.8113432899999999  0.7550969500000000  0.4620315800000000   0.6018863999999999  0.6952887800000001  0.1145526600000000   0.6465422100000000  0.0499704900000000  0.2153124800000000   0.8551481400000001  0.9694815200000000  0.6496885299999999   0.8805333000000000  0.2787464100000000  0.8007217400000000   0.7174102300000000  0.6352101299999999  0.6026039900000000   0.3936744500000000  0.9459750200000000  0.0405367700000000   0.5000000000000000  0.7753690300000000  0.2500000000000000   0.6063255500000000  0.9459750200000000  0.4594632300000000   0.3534577900000000  0.0499704900000000  0.2846875200000000   0.3981136000000000  0.6952887800000001  0.3854473400000000   0.1886567100000000  0.7550969500000000  0.0379684200000000   0.2521899000000000  0.4214201600000000  0.1672898800000000vasp-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     2 0.000 0.000 0.000