# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/09816bc4-749a-4865-beb5-c7f725e3096e/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 Sr2CaI6 / Pbcn (60) / materials id 771645](https://mdr.nims.go.jp/datasets/1bb82cde-34b7-48aa-bdb5-907ae44b683c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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 Sr Ca I   1.0    21.8772774299999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9357577199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0135696200000002 Sr Ca I   8   4  24Direct   0.1630760600000000  0.6534700300000000  0.2658219400000000   0.1630760600000000  0.3465299700000000  0.7658219400000000   0.3369239400000000  0.8465299700000000  0.7658219400000000   0.3369239400000000  0.1534700300000000  0.2658219400000000   0.6630760600000001  0.8465299700000000  0.7341780600000001   0.6630760600000001  0.1534700300000000  0.2341780600000000   0.8369239400000000  0.6534700300000000  0.2341780600000000   0.8369239400000000  0.3465299700000000  0.7341780600000001   0.0000000000000000  0.8632723900000000  0.7500000000000000   0.0000000000000000  0.1367276100000000  0.2500000000000000   0.5000000000000000  0.6367276100000000  0.2500000000000000   0.5000000000000000  0.3632723900000000  0.7500000000000000   0.0797631000000000  0.1013967700000000  0.5681682600000000   0.0797631000000000  0.8986032300000000  0.0681682600000000   0.0804033900000000  0.6119588000000000  0.5979749800000000   0.0804033900000000  0.3880412000000000  0.0979749800000000   0.2481166300000000  0.6010626200000000  0.9405558400000000   0.2481166300000000  0.3989373800000000  0.4405558400000000   0.2518833700000000  0.8989373800000000  0.4405558400000000   0.2518833700000000  0.1010626200000000  0.9405558400000000   0.4195966100000000  0.8880412000000000  0.0979749800000000   0.4195966100000000  0.1119588000000000  0.5979749800000000   0.4202369000000000  0.6013967700000000  0.5681682600000000   0.4202369000000000  0.3986032300000000  0.0681682600000000   0.5797631000000000  0.6013967700000000  0.9318317400000000   0.5797631000000000  0.3986032300000000  0.4318317400000000   0.5804033900000001  0.8880412000000000  0.4020250200000000   0.5804033900000001  0.1119588000000000  0.9020250200000000   0.7481166299999999  0.8989373800000000  0.0594441600000000   0.7481166299999999  0.1010626200000000  0.5594441600000000   0.7518833700000001  0.6010626200000000  0.5594441600000000   0.7518833700000001  0.3989373800000000  0.0594441600000000   0.9195966100000000  0.6119588000000000  0.9020250200000000   0.9195966100000000  0.3880412000000000  0.4020250200000000   0.9202369000000000  0.8986032300000000  0.4318317400000000   0.9202369000000000  0.1013967700000000  0.9318317400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     2     2 0.000 0.000 0.000