# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f70ed54-0618-4b75-b7a4-20a73db47e08/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 Ba3Sn2O7 / Cmcm (63) / materials id 770846](https://mdr.nims.go.jp/datasets/ce148ae1-e652-4c46-bc83-11ecc5905e00)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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>  56</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 Ba Sn O   1.0    21.5173302399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8735821899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8735872100000002 Ba Sn O  12   8  28Direct   0.8150248000000000  0.7499922999999999  0.7500000000000000   0.8150248000000000  0.2500077000000000  0.2500000000000000   0.6849752000000000  0.7500077000000001  0.2500000000000000   0.6849752000000000  0.2499923000000000  0.7500000000000000   0.5000000000000000  0.7500011600000001  0.2500000000000000   0.5000000000000000  0.2499988400000000  0.7500000000000000   0.3150248000000000  0.2499923000000000  0.7500000000000000   0.3150248000000000  0.7500077000000001  0.2500000000000000   0.1849752000000000  0.2500077000000000  0.2500000000000000   0.1849752000000000  0.7499922999999999  0.7500000000000000   0.0000000000000000  0.2500011600000000  0.2500000000000000   0.0000000000000000  0.7499988399999999  0.7500000000000000   0.9035185800000000  0.7499992500000000  0.2500000000000000   0.9035185800000000  0.2500007500000000  0.7500000000000000   0.5964814199999999  0.7500007500000000  0.7500000000000000   0.5964814199999999  0.2499992500000000  0.2500000000000000   0.4035185800000000  0.2499992500000000  0.2500000000000000   0.4035185800000000  0.7500007500000000  0.7500000000000000   0.0964814200000000  0.2500007500000000  0.7500000000000000   0.0964814200000000  0.7499992500000000  0.2500000000000000   0.9047113600000000  0.5000000000000000  0.5000000000000000   0.9047113600000000  0.5000000000000000  0.0000000000000000   0.9046752600000000  0.0000000000000000  0.0000000000000000   0.9046752600000000  0.0000000000000000  0.5000000000000000   0.8075795800000000  0.7499376600000001  0.2500000000000000   0.8075795800000000  0.2500623400000000  0.7500000000000000   0.6924204199999999  0.2499376600000000  0.2500000000000000   0.6924204199999999  0.7500623399999999  0.7500000000000000   0.5953247400000000  0.5000000000000000  0.5000000000000000   0.5953247400000000  0.5000000000000000  0.0000000000000000   0.5952886399999999  0.0000000000000000  0.0000000000000000   0.5952886399999999  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7498807700000000  0.7500000000000000   0.5000000000000000  0.2501192300000000  0.2500000000000000   0.4047113600000000  0.0000000000000000  0.5000000000000000   0.4047113600000000  0.0000000000000000  0.0000000000000000   0.4046752600000000  0.5000000000000000  0.0000000000000000   0.4046752600000000  0.5000000000000000  0.5000000000000000   0.3075795800000000  0.2499376600000000  0.2500000000000000   0.3075795800000000  0.7500623399999999  0.7500000000000000   0.1924204200000000  0.7499376600000001  0.2500000000000000   0.1924204200000000  0.2500623400000000  0.7500000000000000   0.0953247400000000  0.0000000000000000  0.5000000000000000   0.0953247400000000  0.0000000000000000  0.0000000000000000   0.0952886400000000  0.5000000000000000  0.0000000000000000   0.0952886400000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2498807700000000  0.7500000000000000   0.0000000000000000  0.7501192300000000  0.2500000000000000vasp-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     3 0.000 0.000 0.000