# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/976a511c-eb6c-4793-92d5-d0cfd4abd6a5/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 Ba12Cl5F19 / P-62m (189) / materials id 560641](https://mdr.nims.go.jp/datasets/7c0694f3-d1f9-45e1-915e-bd8f75a4a28b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  20</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  76</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ba Cl F   1.0    14.0374193100000006    0.0000000000000000    0.0000000000000000    -7.0187096499999999   12.1567617200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.2356860699999999 Ba Cl F  12   5  19Direct   0.1778987700000000  0.0000000000000000  0.0000000000000000   0.8337084400000000  0.3102531600000000  0.5000000000000000   0.0000000000000000  0.6282781399999999  0.0000000000000000   0.4765447200000000  0.1662915600000000  0.5000000000000000   0.8221012300000000  0.8221012300000000  0.0000000000000000   0.3102531600000000  0.8337084400000000  0.5000000000000000   0.1662915600000000  0.4765447200000000  0.5000000000000000   0.6897468400000000  0.5234552800000001  0.5000000000000000   0.0000000000000000  0.1778987700000000  0.0000000000000000   0.5234552800000001  0.6897468400000000  0.5000000000000000   0.6282781399999999  0.0000000000000000  0.0000000000000000   0.3717218600000000  0.3717218600000000  0.0000000000000000   0.0000000000000000  0.8120655300000000  0.5000000000000000   0.1879344700000000  0.1879344700000000  0.5000000000000000   0.8120655300000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.1819086300000000  0.3756451500000000  0.0000000000000000   0.5132901200000000  0.8739821000000000  0.5000000000000000   0.8062634800000000  0.6243548500000000  0.0000000000000000   0.4400703100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2804147200000000  0.5000000000000000   0.5599296899999999  0.5599296899999999  0.0000000000000000   0.8180913700000000  0.1937365200000000  0.0000000000000000   0.3606919900000000  0.4867098800000000  0.5000000000000000   0.7195852800000000  0.7195852800000000  0.5000000000000000   0.0000000000000000  0.4400703100000000  0.0000000000000000   0.8739821000000000  0.5132901200000000  0.5000000000000000   0.3756451500000000  0.1819086300000000  0.0000000000000000   0.1937365200000000  0.8180913700000000  0.0000000000000000   0.6243548500000000  0.8062634800000000  0.0000000000000000   0.6393080099999999  0.1260179000000000  0.5000000000000000   0.2804147200000000  0.0000000000000000  0.5000000000000000   0.4867098800000000  0.3606919900000000  0.5000000000000000   0.1260179000000000  0.6393080099999999  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     5 0.000 0.000 0.000