# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fb0f70c1-45a0-49b3-b13f-7ea6a9b991c9/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 BaYCl5 / C2/c (15) / materials id 756564](https://mdr.nims.go.jp/datasets/0bfb27d9-6c4a-45bb-b66a-eafda0ca0833)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     1     3 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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Y Cl   1.0     5.4605587399999997    0.0000000000000000    0.0103976400000000     0.0000000000000000   18.9962162799999987    0.0000000000000000    -0.3605398700000000    0.0000000000000000    6.7159549500000004 Ba Y Cl   4   4  20Direct   0.0000000000000000  0.6714237199999999  0.7500000000000000   0.5000000000000000  0.8285762800000001  0.2500000000000000   0.5000000000000000  0.1714237200000000  0.7500000000000000   0.0000000000000000  0.3285762800000000  0.2500000000000000   0.0000000000000000  0.9233470400000000  0.7500000000000000   0.5000000000000000  0.5766529600000000  0.2500000000000000   0.5000000000000000  0.4233470400000000  0.7500000000000000   0.0000000000000000  0.0766529600000000  0.2500000000000000   0.7439318600000000  0.5313722400000001  0.5950615600000000   0.2439318600000000  0.9686277599999999  0.0950615600000000   0.5079975600000000  0.6876458599999999  0.9982214900000000   0.5000000000000000  0.8725143900000000  0.7500000000000000   0.4920024400000000  0.6876458599999999  0.5017785100000001   0.0079975600000000  0.8123541400000001  0.4982214900000000   0.0000000000000000  0.6274856100000000  0.2500000000000000   0.9920024400000000  0.8123541400000001  0.0017785100000000   0.2560681400000000  0.5313722400000001  0.9049384400000000   0.7560681400000000  0.9686277599999999  0.4049384400000000   0.2439318600000000  0.0313722400000000  0.5950615600000000   0.7439318600000000  0.4686277600000000  0.0950615600000000   0.0079975600000000  0.1876458600000000  0.9982214900000000   0.0000000000000000  0.3725143900000000  0.7500000000000000   0.9920024400000000  0.1876458600000000  0.5017785100000001   0.5079975600000000  0.3123541400000000  0.4982214900000000   0.5000000000000000  0.1274856100000000  0.2500000000000000   0.4920024400000000  0.3123541400000000  0.0017785100000000   0.7560681400000000  0.0313722400000000  0.9049384400000000   0.2560681400000000  0.4686277600000000  0.4049384400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     4     1     3 0.000 0.000 0.000