# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/608cc9f1-93d6-41e5-9c4a-04c6457daf17/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 Ba2YB2ClO6 / P2_1/m (11) / materials id 866310](https://mdr.nims.go.jp/datasets/7e12450f-8931-4a54-9d37-702943559916)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</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/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 Y B Cl O   1.0     6.4001643300000000    0.0000000000000000   -0.0381591600000000     0.0000000000000000    5.2911448099999996    0.0000000000000000    -1.2063402800000000    0.0000000000000000   11.2154993800000007 Ba Y B Cl O   4   2   4   2  12Direct   0.9075475700000000  0.2500000000000000  0.2940580600000000   0.0924524300000000  0.7500000000000000  0.7059419400000000   0.6586338600000000  0.2500000000000000  0.9255592600000000   0.3413661400000000  0.7500000000000000  0.0744407400000000   0.6524011000000001  0.2500000000000000  0.5869645000000000   0.3475989000000000  0.7500000000000000  0.4130355000000000   0.6231650399999999  0.7500000000000000  0.7744236300000000   0.3768349600000000  0.2500000000000000  0.2255763700000000   0.2102726500000000  0.2500000000000000  0.5731384700000000   0.7897273499999999  0.7500000000000000  0.4268615300000000   0.1500650300000000  0.2500000000000000  0.9155154100000000   0.8499349700000001  0.7500000000000000  0.0844845900000000   0.7089875600000000  0.5264079200000000  0.7374105200000001   0.2910124400000000  0.0264079200000000  0.2625894800000000   0.2910124400000000  0.4735920800000000  0.2625894800000000   0.7089875600000000  0.9735920800000000  0.7374105200000001   0.3253560500000000  0.4711893400000000  0.5651941899999999   0.6746439500000000  0.9711893400000000  0.4348058100000000   0.6746439500000000  0.5288106600000000  0.4348058100000000   0.3253560500000000  0.0288106600000000  0.5651941899999999   0.0062698200000000  0.2500000000000000  0.5955930800000000   0.9937301800000000  0.7500000000000000  0.4044069200000000   0.4738297400000000  0.7500000000000000  0.8536756599999999   0.5261702600000000  0.2500000000000000  0.1463243400000000vasp-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     4     2 0.000 0.000 0.000