# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/68a7b2c5-9251-4be2-bc8e-6ffaf7eb0bea/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 Ba2Zn2ClF7 / P2_1/m (11) / materials id 555271](https://mdr.nims.go.jp/datasets/98b62a9b-c227-4f74-994d-49cf1937e7ef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  56</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Zn Cl F   1.0     7.6690978300000001    0.0000000000000000   -0.0058497200000000     0.0000000000000000    5.7893924500000002    0.0000000000000000    -2.5720572300000000    0.0000000000000000    8.5060500700000006 Ba Zn Cl F   4   4   2  14Direct   0.6665283600000000  0.2500000000000000  0.4107228200000000   0.2980297600000000  0.7500000000000000  0.0729446100000000   0.7019702400000001  0.2500000000000000  0.9270553900000000   0.3334716400000000  0.7500000000000000  0.5892771800000001   0.8148186800000000  0.7500000000000000  0.1738832500000000   0.1726164700000000  0.2500000000000000  0.2684067700000000   0.1851813200000000  0.2500000000000000  0.8261167500000000   0.8273835300000000  0.7500000000000000  0.7315932300000000   0.8821486500000000  0.7500000000000000  0.4695573500000000   0.1178513500000000  0.2500000000000000  0.5304426500000000   0.9927773000000000  0.0025020800000000  0.1694658200000000   0.6384414800000000  0.5001727400000000  0.6537216200000000   0.7442181400000000  0.7500000000000000  0.9317159699999999   0.9927773000000000  0.4974979200000000  0.1694658200000000   0.2557818600000000  0.2500000000000000  0.0682840300000000   0.0072227000000000  0.9974979200000000  0.8305341800000000   0.6384414800000000  0.9998272600000000  0.6537216200000000   0.6258318600000000  0.5067564300000000  0.1591254100000000   0.3615585200000000  0.4998272600000000  0.3462783800000000   0.3615585200000000  0.0001727400000000  0.3462783800000000   0.3741681400000000  0.4932435700000000  0.8408745900000000   0.6258318600000000  0.9932435700000000  0.1591254100000000   0.3741681400000000  0.0067564300000000  0.8408745900000000   0.0072227000000000  0.5025020800000000  0.8305341800000000vasp-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     3     3     2 0.000 0.000 0.000