# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48665c46-1790-4731-a38d-f80b033d9106/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 Sr2SnO4 / P4_2/ncm (138) / materials id 4287](https://mdr.nims.go.jp/datasets/8837994a-1a9b-4439-a848-51228f6c2526)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>  64</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 Sr Sn O   1.0     5.7960570699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7960570699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3835775800000008 Sr Sn O   8   4  16Direct   0.2643193100000000  0.7643193100000000  0.1033728900000000   0.7356806900000000  0.7643193100000000  0.6033728899999999   0.2643193100000000  0.2356806900000000  0.6033728899999999   0.7643193100000000  0.7356806900000000  0.8966271100000001   0.2356806900000000  0.2643193100000000  0.8966271100000001   0.7356806900000000  0.2356806900000000  0.1033728900000000   0.7643193100000000  0.2643193100000000  0.3966271100000000   0.2356806900000000  0.7356806900000000  0.3966271100000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7799315000000000   0.5000000000000000  0.0000000000000000  0.2799315000000000   0.0000000000000000  0.5000000000000000  0.2200685000000000   0.0000000000000000  0.5000000000000000  0.7200685000000000   0.2069711400000000  0.7069711400000001  0.9137658100000000   0.7930288599999999  0.7069711400000001  0.4137658100000000   0.2069711400000000  0.2930288600000000  0.4137658100000000   0.7069711400000001  0.7930288599999999  0.0862341900000000   0.2930288600000000  0.2069711400000000  0.0862341900000000   0.7930288599999999  0.2930288600000000  0.9137658100000000   0.7069711400000001  0.2069711400000000  0.5862341900000000   0.2930288600000000  0.7930288599999999  0.5862341900000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  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     3     3     2 0.000 0.000 0.000