# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6f00890-e15e-439e-95c8-396a2bb0ee00/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 Cs2Sr2(CO3)3 / I2_13 (199) / materials id 866617](https://mdr.nims.go.jp/datasets/863024d3-954a-411e-89b4-f97d97bb6f07)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 Cs Sr C O   1.0    10.0046898500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0046898500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0046898500000001 Cs Sr C O   8   8  12  36Direct   0.4447230500000000  0.4447230500000000  0.4447230500000000   0.0552769500000000  0.5552769500000000  0.9447230500000000   0.9447230500000000  0.0552769500000000  0.5552769500000000   0.5552769500000000  0.9447230500000000  0.0552769500000000   0.9447230500000000  0.9447230500000000  0.9447230500000000   0.5552769500000000  0.0552769500000000  0.4447230500000000   0.4447230500000000  0.5552769500000000  0.0552769500000000   0.0552769500000000  0.4447230500000000  0.5552769500000000   0.2034437800000000  0.2034437800000000  0.2034437800000000   0.7965562200000000  0.2965562200000000  0.2034437800000000   0.2034437800000000  0.7965562200000000  0.2965562200000000   0.2965562200000000  0.2034437800000000  0.7965562200000000   0.7034437800000000  0.7034437800000000  0.7034437800000000   0.2965562200000000  0.7965562200000000  0.7034437800000000   0.7034437800000000  0.2965562200000000  0.7965562200000000   0.7965562200000000  0.7034437800000000  0.2965562200000000   0.2500000000000000  0.0954589500000000  0.5000000000000000   0.7500000000000000  0.4045410500000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0954589500000000   0.0954589500000000  0.5000000000000000  0.2500000000000000   0.4045410500000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.4045410500000000   0.7500000000000000  0.5954589500000000  0.0000000000000000   0.2500000000000000  0.9045410500000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5954589500000000   0.5954589500000000  0.0000000000000000  0.7500000000000000   0.9045410500000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.9045410500000000   0.2477256600000000  0.0317308900000000  0.3874321300000000   0.7522743400000000  0.4682691100000000  0.3874321300000000   0.2477256600000000  0.9682691100000000  0.1125678700000000   0.2522743400000000  0.0317308900000000  0.6125678700000000   0.3874321300000000  0.2477256600000000  0.0317308900000000   0.0317308900000000  0.3874321300000000  0.2477256600000000   0.6125678700000000  0.2522743400000000  0.0317308900000000   0.4682691100000000  0.3874321300000000  0.7522743400000000   0.3874321300000000  0.7522743400000000  0.4682691100000000   0.9682691100000000  0.1125678700000000  0.2477256600000000   0.1125678700000000  0.2477256600000000  0.9682691100000000   0.0317308900000000  0.6125678700000000  0.2522743400000000   0.2500000000000000  0.2254955700000000  0.5000000000000000   0.7500000000000000  0.2745044300000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.2254955700000000   0.2254955700000000  0.5000000000000000  0.2500000000000000   0.2745044300000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.2745044300000000   0.7477256600000000  0.5317308900000000  0.8874321300000000   0.2522743400000000  0.9682691100000000  0.8874321300000000   0.7477256600000000  0.4682691100000000  0.6125678700000000   0.7522743400000000  0.5317308900000000  0.1125678700000000   0.8874321300000000  0.7477256600000000  0.5317308900000000   0.5317308900000000  0.8874321300000000  0.7477256600000000   0.1125678700000000  0.7522743400000000  0.5317308900000000   0.9682691100000000  0.8874321300000000  0.2522743400000000   0.8874321300000000  0.2522743400000000  0.9682691100000000   0.4682691100000000  0.6125678700000000  0.7477256600000000   0.6125678700000000  0.7477256600000000  0.4682691100000000   0.5317308900000000  0.1125678700000000  0.7522743400000000   0.7500000000000000  0.7254955700000000  0.0000000000000000   0.2500000000000000  0.7745044300000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.7254955700000000   0.7254955700000000  0.0000000000000000  0.7500000000000000   0.7745044300000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.7745044300000000vasp-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