# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/903a25d6-73ec-4e52-88cb-112f6553f70e/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 Ba4Sn3O10 / Cmce (64) / materials id 768510](https://mdr.nims.go.jp/datasets/e94794b4-3b44-46ac-897f-cde0bf8fdb85)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  80</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    29.7852656099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8656826100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8655790699999999 Ba Sn O  16  12  40Direct   0.5687185200000000  0.5000000000000000  0.0000000000000000   0.7970417400000001  0.0000000000000000  0.0000000000000000   0.7029582599999999  0.5000000000000000  0.0000000000000000   0.9312814800000000  0.0000000000000000  0.0000000000000000   0.5687185200000000  0.0000000000000000  0.5000000000000000   0.7029582599999999  0.0000000000000000  0.5000000000000000   0.7970417400000001  0.5000000000000000  0.5000000000000000   0.9312814800000000  0.5000000000000000  0.5000000000000000   0.0687185200000000  0.0000000000000000  0.0000000000000000   0.2970417400000000  0.5000000000000000  0.0000000000000000   0.2029582600000000  0.0000000000000000  0.0000000000000000   0.4312814800000000  0.5000000000000000  0.0000000000000000   0.0687185200000000  0.5000000000000000  0.5000000000000000   0.2029582600000000  0.5000000000000000  0.5000000000000000   0.2970417400000000  0.0000000000000000  0.5000000000000000   0.4312814800000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6390808600000000  0.0000000000000000  0.0000000000000000   0.8609191400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8609191400000000  0.0000000000000000  0.5000000000000000   0.6390808600000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.1390808600000000  0.5000000000000000  0.0000000000000000   0.3609191400000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3609191400000000  0.5000000000000000  0.5000000000000000   0.1390808600000000  0.0000000000000000  0.5000000000000000   0.5693419000000000  0.0000000000000000  0.0000000000000000   0.7083988200000000  0.0000000000000000  0.0000000000000000   0.7916011800000000  0.5000000000000000  0.0000000000000000   0.9306581000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2499687200000000  0.2499681300000000   0.8618932900000000  0.7500185500000001  0.2499841700000000   0.6381067100000000  0.2500185500000000  0.2499841700000000   0.6381067100000000  0.7500185500000001  0.2500158300000000   0.8618932900000000  0.2500185500000000  0.2500158300000000   0.0000000000000000  0.7499687200000000  0.2500318700000000   0.5693419000000000  0.5000000000000000  0.5000000000000000   0.7916011800000000  0.0000000000000000  0.5000000000000000   0.7083988200000000  0.5000000000000000  0.5000000000000000   0.9306581000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2500312800000000  0.7499681300000001   0.8618932900000000  0.7499814499999999  0.7499841700000001   0.6381067100000000  0.2499814500000000  0.7499841700000001   0.6381067100000000  0.7499814499999999  0.7500158299999999   0.8618932900000000  0.2499814500000000  0.7500158299999999   0.5000000000000000  0.2500312800000000  0.7500318699999999   0.0693419000000000  0.5000000000000000  0.0000000000000000   0.2083988200000000  0.5000000000000000  0.0000000000000000   0.2916011800000000  0.0000000000000000  0.0000000000000000   0.4306581000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7499687200000000  0.2499681300000000   0.3618932900000000  0.2500185500000000  0.2499841700000000   0.1381067100000000  0.7500185500000001  0.2499841700000000   0.1381067100000000  0.2500185500000000  0.2500158300000000   0.3618932900000000  0.7500185500000001  0.2500158300000000   0.5000000000000000  0.2499687200000000  0.2500318700000000   0.0693419000000000  0.0000000000000000  0.5000000000000000   0.2916011800000000  0.5000000000000000  0.5000000000000000   0.2083988200000000  0.0000000000000000  0.5000000000000000   0.4306581000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7500312800000000  0.7499681300000001   0.3618932900000000  0.2499814500000000  0.7499841700000001   0.1381067100000000  0.7499814499999999  0.7499841700000001   0.1381067100000000  0.2499814500000000  0.7500158299999999   0.3618932900000000  0.7499814499999999  0.7500158299999999   0.0000000000000000  0.7500312800000000  0.7500318699999999vasp-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