# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e76752dd-e2aa-4bfa-b473-569aed5c781f/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 Rb2Sr2(CO3)3 / I2_13 (199) / materials id 984332](https://mdr.nims.go.jp/datasets/915f3a87-9df8-4961-886b-7039e75a42a4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  36</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 Rb Sr C O   1.0     9.8255852400000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8255852400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8255852400000006 Rb Sr C O   8   8  12  36Direct   0.4391890800000000  0.4391890800000000  0.4391890800000000   0.0608109200000000  0.5608109200000000  0.9391890800000000   0.9391890800000000  0.0608109200000000  0.5608109200000000   0.5608109200000000  0.9391890800000000  0.0608109200000000   0.9391890800000000  0.9391890800000000  0.9391890800000000   0.5608109200000000  0.0608109200000000  0.4391890800000000   0.4391890800000000  0.5608109200000000  0.0608109200000000   0.0608109200000000  0.4391890800000000  0.5608109200000000   0.2091497200000000  0.2091497200000000  0.2091497200000000   0.7908502800000000  0.2908502800000000  0.2091497200000000   0.2091497200000000  0.7908502800000000  0.2908502800000000   0.2908502800000000  0.2091497200000000  0.7908502800000000   0.7091497200000000  0.7091497200000000  0.7091497200000000   0.2908502800000000  0.7908502800000000  0.7091497200000000   0.7091497200000000  0.2908502800000000  0.7908502800000000   0.7908502800000000  0.7091497200000000  0.2908502800000000   0.2500000000000000  0.0916758100000000  0.5000000000000000   0.7500000000000000  0.4083241900000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0916758100000000   0.0916758100000000  0.5000000000000000  0.2500000000000000   0.4083241900000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.4083241900000000   0.7500000000000000  0.5916758100000000  0.0000000000000000   0.2500000000000000  0.9083241900000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5916758100000000   0.5916758100000000  0.0000000000000000  0.7500000000000000   0.9083241900000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.9083241900000000   0.2500000000000000  0.2245400200000000  0.5000000000000000   0.7500000000000000  0.2754599800000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.2245400200000000   0.2245400200000000  0.5000000000000000  0.2500000000000000   0.2754599800000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.2754599800000000   0.2685610700000000  0.0271655300000000  0.3868710700000000   0.7314389299999999  0.4728344700000000  0.3868710700000000   0.2685610700000000  0.9728344700000000  0.1131289300000000   0.2314389300000000  0.0271655300000000  0.6131289300000000   0.3868710700000000  0.2685610700000000  0.0271655300000000   0.0271655300000000  0.3868710700000000  0.2685610700000000   0.6131289300000000  0.2314389300000000  0.0271655300000000   0.4728344700000000  0.3868710700000000  0.7314389299999999   0.3868710700000000  0.7314389299999999  0.4728344700000000   0.9728344700000000  0.1131289300000000  0.2685610700000000   0.1131289300000000  0.2685610700000000  0.9728344700000000   0.0271655300000000  0.6131289300000000  0.2314389300000000   0.7500000000000000  0.7245400200000001  0.0000000000000000   0.2500000000000000  0.7754599799999999  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.7245400200000001   0.7245400200000001  0.0000000000000000  0.7500000000000000   0.7754599799999999  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.7754599799999999   0.7685610700000001  0.5271655300000000  0.8868710700000000   0.2314389300000000  0.9728344700000000  0.8868710700000000   0.7685610700000001  0.4728344700000000  0.6131289300000000   0.7314389299999999  0.5271655300000000  0.1131289300000000   0.8868710700000000  0.7685610700000001  0.5271655300000000   0.5271655300000000  0.8868710700000000  0.7685610700000001   0.1131289300000000  0.7314389299999999  0.5271655300000000   0.9728344700000000  0.8868710700000000  0.2314389300000000   0.8868710700000000  0.2314389300000000  0.9728344700000000   0.4728344700000000  0.6131289300000000  0.7685610700000001   0.6131289300000000  0.7685610700000001  0.4728344700000000   0.5271655300000000  0.1131289300000000  0.7314389299999999vasp-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     2 0.000 0.000 0.000