# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8dcc7f98-0241-45c3-82f6-8a1a81261992/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 Cs2Ba2(CO3)3 / I2_13 (199) / materials id 558539](https://mdr.nims.go.jp/datasets/7fb6185c-d033-4409-949d-54ed2eaa3582)

## 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>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Ba C O   1.0    10.3069280800000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3069280800000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3069280800000005 Cs Ba C O   8   8  12  36Direct   0.3108079700000000  0.8108079699999999  0.6891920300000001   0.6891920300000001  0.6891920300000001  0.6891920300000001   0.6891920300000001  0.3108079700000000  0.8108079699999999   0.8108079699999999  0.6891920300000001  0.3108079700000000   0.8108079699999999  0.3108079700000000  0.1891920300000000   0.1891920300000000  0.1891920300000000  0.1891920300000000   0.1891920300000000  0.8108079699999999  0.3108079700000000   0.3108079700000000  0.1891920300000000  0.8108079699999999   0.5393304999999999  0.0393305000000000  0.4606695000000000   0.5393304999999999  0.9606695000000000  0.0393305000000000   0.9606695000000000  0.0393305000000000  0.5393304999999999   0.9606695000000000  0.9606695000000000  0.9606695000000000   0.0393305000000000  0.5393304999999999  0.9606695000000000   0.0393305000000000  0.4606695000000000  0.5393304999999999   0.4606695000000000  0.5393304999999999  0.0393305000000000   0.4606695000000000  0.4606695000000000  0.4606695000000000   0.7500000000000000  0.3394533400000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.1605466600000000   0.8394533399999999  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.3394533400000000   0.7500000000000000  0.6605466600000001  0.0000000000000000   0.1605466600000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.8394533399999999  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.6605466600000001   0.3394533400000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.8394533399999999   0.2500000000000000  0.1605466600000000  0.5000000000000000   0.6605466600000001  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.5337164599999999  0.0000000000000000   0.9662835400000001  0.0000000000000000  0.2500000000000000   0.4787086800000000  0.8571832800000000  0.2775219600000000   0.7224780399999999  0.0212913200000000  0.8571832800000000   0.1428167200000000  0.7775219600000001  0.0212913200000000   0.5000000000000000  0.2500000000000000  0.0337164600000000   0.2224780400000000  0.4787086800000000  0.1428167200000000   0.6428167200000000  0.7224780399999999  0.9787086800000000   0.4787086800000000  0.1428167200000000  0.2224780400000000   0.7775219600000001  0.0212913200000000  0.1428167200000000   0.0212913200000000  0.8571832800000000  0.7224780399999999   0.7775219600000001  0.9787086800000000  0.3571832800000000   0.5000000000000000  0.7500000000000000  0.4662835400000000   0.0337164600000000  0.5000000000000000  0.2500000000000000   0.8571832800000000  0.7224780399999999  0.0212913200000000   0.5212913200000000  0.6428167200000000  0.2775219600000000   0.7500000000000000  0.4662835400000000  0.5000000000000000   0.8571832800000000  0.2775219600000000  0.4787086800000000   0.2500000000000000  0.0337164600000000  0.5000000000000000   0.4662835400000000  0.5000000000000000  0.7500000000000000   0.9787086800000000  0.3571832800000000  0.7775219600000001   0.2224780400000000  0.5212913200000000  0.3571832800000000   0.6428167200000000  0.2775219600000000  0.5212913200000000   0.0000000000000000  0.7500000000000000  0.5337164599999999   0.7224780399999999  0.9787086800000000  0.6428167200000000   0.1428167200000000  0.2224780400000000  0.4787086800000000   0.9787086800000000  0.6428167200000000  0.7224780399999999   0.2775219600000000  0.5212913200000000  0.6428167200000000   0.5212913200000000  0.3571832800000000  0.2224780400000000   0.2775219600000000  0.4787086800000000  0.8571832800000000   0.0000000000000000  0.2500000000000000  0.9662835400000001   0.5337164599999999  0.0000000000000000  0.7500000000000000   0.3571832800000000  0.2224780400000000  0.5212913200000000   0.0212913200000000  0.1428167200000000  0.7775219600000001   0.2500000000000000  0.9662835400000001  0.0000000000000000   0.3571832800000000  0.7775219600000001  0.9787086800000000vasp-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