# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ad3e7f1-aa89-406f-91d2-6cfdb7fe665f/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 Sr3Sn2O7 / Cmcm (63) / materials id 17743](https://mdr.nims.go.jp/datasets/1ab761ff-7706-48fe-8c26-d2a6f9211c39)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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>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 Sr Sn   1.0    20.4537988199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8181670299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7216355700000001 O Sr Sn  28  12   8Direct   0.0825456000000000  0.0000000000000000  0.0000000000000000   0.4174544000000000  0.5000000000000000  0.5000000000000000   0.4174544000000000  0.5000000000000000  0.0000000000000000   0.0825456000000000  0.0000000000000000  0.5000000000000000   0.3871216300000000  0.0000000000000000  0.5000000000000000   0.1128783700000000  0.5000000000000000  0.0000000000000000   0.1128783700000000  0.5000000000000000  0.5000000000000000   0.3871216300000000  0.0000000000000000  0.0000000000000000   0.1975621800000000  0.1899962400000000  0.7500000000000000   0.3024378200000000  0.3100037600000000  0.2500000000000000   0.0000000000000000  0.6747417700000000  0.2500000000000000   0.0000000000000000  0.3252582300000000  0.7500000000000000   0.1975621800000000  0.8100037600000000  0.2500000000000000   0.3024378200000000  0.6899962399999999  0.7500000000000000   0.5825456000000000  0.5000000000000000  0.0000000000000000   0.9174544000000000  0.0000000000000000  0.5000000000000000   0.9174544000000000  0.0000000000000000  0.0000000000000000   0.5825456000000000  0.5000000000000000  0.5000000000000000   0.8871216300000000  0.5000000000000000  0.5000000000000000   0.6128783700000000  0.0000000000000000  0.0000000000000000   0.6128783700000000  0.0000000000000000  0.5000000000000000   0.8871216300000000  0.5000000000000000  0.0000000000000000   0.6975621800000000  0.6899962399999999  0.7500000000000000   0.8024378200000000  0.8100037600000000  0.2500000000000000   0.5000000000000000  0.1747417700000000  0.2500000000000000   0.5000000000000000  0.8252582300000000  0.7500000000000000   0.6975621800000000  0.3100037600000000  0.2500000000000000   0.8024378200000000  0.1899962400000000  0.7500000000000000   0.0000000000000000  0.2440806700000000  0.2500000000000000   0.0000000000000000  0.7559193300000000  0.7500000000000000   0.1870246100000000  0.2374799800000000  0.2500000000000000   0.3129753900000000  0.2625200200000000  0.7500000000000000   0.1870246100000000  0.7625200200000000  0.7500000000000000   0.3129753900000000  0.7374799800000000  0.2500000000000000   0.5000000000000000  0.7440806700000000  0.2500000000000000   0.5000000000000000  0.2559193300000000  0.7500000000000000   0.6870246099999999  0.7374799800000000  0.2500000000000000   0.8129753900000000  0.7625200200000000  0.7500000000000000   0.6870246099999999  0.2625200200000000  0.7500000000000000   0.8129753900000000  0.2374799800000000  0.2500000000000000   0.0987929000000000  0.7485814500000000  0.2500000000000000   0.4012071000000000  0.7514185500000000  0.7500000000000000   0.4012071000000000  0.2485814500000000  0.2500000000000000   0.0987929000000000  0.2514185500000000  0.7500000000000000   0.5987929000000001  0.2485814500000000  0.2500000000000000   0.9012071000000000  0.2514185500000000  0.7500000000000000   0.9012071000000000  0.7485814500000000  0.2500000000000000   0.5987929000000001  0.7514185500000000  0.7500000000000000vasp-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