# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bcb9ddb8-a2be-4220-8044-65fd1879f61d/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 Sr(IO3)2 / C2/c (15) / materials id 754521](https://mdr.nims.go.jp/datasets/bbbbd986-edf3-454f-b7a9-86a03e6e0350)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  96</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 Sr I O   1.0    11.8804303900000008    0.0000000000000000    0.2211080200000000     0.0000000000000000    7.9456420899999998    0.0000000000000000    -4.7773487499999998    0.0000000000000000    6.1264350199999997 Sr I O   4   8  24Direct   0.0000000000000000  0.6455932000000000  0.7500000000000000   0.5000000000000000  0.8544068000000000  0.2500000000000000   0.5000000000000000  0.1455932000000000  0.7500000000000000   0.0000000000000000  0.3544068000000000  0.2500000000000000   0.6807052499999999  0.4706455600000000  0.2037093300000000   0.6807052499999999  0.5293544400000000  0.7037093300000000   0.8192947500000000  0.9706455600000000  0.2962906700000000   0.8192947500000000  0.0293544400000000  0.7962906700000000   0.1807052500000000  0.9706455600000000  0.2037093300000000   0.1807052500000000  0.0293544400000000  0.7037093300000000   0.3192947500000000  0.4706455600000000  0.2962906700000000   0.3192947500000000  0.5293544400000000  0.7962906700000000   0.9202284800000000  0.1619737300000000  0.4351375200000000   0.6792508400000000  0.6086723300000000  0.4775303900000000   0.1401203800000000  0.4473617800000000  0.6484917800000001   0.8598796200000001  0.4473617800000000  0.8515082200000000   0.9202284800000000  0.8380262700000000  0.9351375200000001   0.6792508400000000  0.3913276700000000  0.9775303900000000   0.8207491600000000  0.1086723300000000  0.0224696100000000   0.5797715200000000  0.6619737299999999  0.0648624800000000   0.6401203799999999  0.0526382200000000  0.1484917800000000   0.3598796200000000  0.0526382200000000  0.3515082200000000   0.8207491600000000  0.8913276700000000  0.5224696099999999   0.5797715200000000  0.3380262700000000  0.5648624799999999   0.4202284800000000  0.6619737299999999  0.4351375200000000   0.1792508400000000  0.1086723300000000  0.4775303900000000   0.6401203799999999  0.9473617800000000  0.6484917800000001   0.3598796200000000  0.9473617800000000  0.8515082200000000   0.4202284800000000  0.3380262700000000  0.9351375200000001   0.1792508400000000  0.8913276700000000  0.9775303900000000   0.3207491600000000  0.6086723300000000  0.0224696100000000   0.0797715200000000  0.1619737300000000  0.0648624800000000   0.1401203800000000  0.5526382200000000  0.1484917800000000   0.8598796200000001  0.5526382200000000  0.3515082200000000   0.3207491600000000  0.3913276700000000  0.5224696099999999   0.0797715200000000  0.8380262700000000  0.5648624799999999vasp-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     2     2     3 0.000 0.000 0.000