# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/caa4596b-c7a0-4ad1-bd76-3a401f016304/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 CaSiSnO5 / C2/c (15) / materials id 6809](https://mdr.nims.go.jp/datasets/c2bc6453-b26d-4061-85bd-3306ffb1f0ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_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 Si Ca Sn   1.0     6.6904975799999997    0.0000000000000000    0.0086064400000000     0.0000000000000000    8.9149315599999994    0.0000000000000000    -2.8586499600000002    0.0000000000000000    6.5739840200000002 O Si Ca Sn  20   4   4   4Direct   0.3878288500000000  0.2129244300000000  0.8713787100000000   0.6121711500000000  0.2129244300000000  0.6286212900000000   0.6121711500000000  0.7870755700000001  0.1286212900000000   0.3878288500000000  0.7870755700000001  0.3713787100000000   0.1740733300000000  0.0657618000000000  0.4145187400000000   0.8259266700000000  0.0657618000000000  0.0854812600000000   0.5000000000000000  0.9098063000000000  0.7500000000000000   0.5000000000000000  0.0901937000000000  0.2500000000000000   0.1740733300000000  0.9342382000000000  0.9145187400000000   0.8259266700000000  0.9342382000000000  0.5854812600000000   0.8878288500000000  0.7129244299999999  0.8713787100000000   0.1121711500000000  0.7129244299999999  0.6286212900000000   0.1121711500000000  0.2870755700000000  0.1286212900000000   0.8878288500000000  0.2870755700000000  0.3713787100000000   0.6740733300000000  0.5657618000000000  0.4145187400000000   0.3259266700000000  0.5657618000000000  0.0854812600000000   0.0000000000000000  0.4098063000000000  0.7500000000000000   0.0000000000000000  0.5901936999999999  0.2500000000000000   0.6740733300000000  0.4342382000000000  0.9145187400000000   0.3259266700000000  0.4342382000000000  0.5854812600000000   0.5000000000000000  0.6813946000000000  0.2500000000000000   0.5000000000000000  0.3186054000000000  0.7500000000000000   0.0000000000000000  0.1813946000000000  0.2500000000000000   0.0000000000000000  0.8186054000000000  0.7500000000000000   0.5000000000000000  0.6621201400000001  0.7500000000000000   0.5000000000000000  0.3378798600000000  0.2500000000000000   0.0000000000000000  0.1621201400000000  0.7500000000000000   0.0000000000000000  0.8378798600000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3     2     3 0.000 0.000 0.000