# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df2ac0ee-6c8d-4a97-a097-b5a6556d8e21/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 Ba2CuIO2 / P2_1/m (11) / materials id 561179](https://mdr.nims.go.jp/datasets/00751e44-6420-4aaa-bd0d-63fc20621fdb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     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>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</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 Cu I O   1.0    10.9589000399999996    0.0000000000000000    0.0200130500000000     0.0000000000000000    4.3803947100000000    0.0000000000000000    -0.3134594000000000    0.0000000000000000   13.9294216700000000 Ba Cu I O   8   4   4   8Direct   0.4087114200000000  0.2500000000000000  0.1773829500000000   0.1986965900000000  0.7500000000000000  0.3934594200000000   0.3312297500000000  0.2500000000000000  0.6434844700000000   0.8013034100000000  0.2500000000000000  0.6065405800000000   0.5912885800000001  0.7500000000000000  0.8226170500000000   0.0841480400000000  0.7500000000000000  0.9043574900000000   0.9158519600000000  0.2500000000000000  0.0956425100000000   0.6687702500000000  0.7500000000000000  0.3565155300000000   0.1660677100000000  0.7500000000000000  0.1533363900000000   0.8339322900000000  0.2500000000000000  0.8466636100000000   0.5689770000000001  0.7500000000000000  0.5927209500000000   0.4310230000000000  0.2500000000000000  0.4072790500000000   0.3494014800000000  0.2500000000000000  0.9131271300000000   0.0655636000000000  0.7500000000000000  0.6434941300000000   0.9344364000000001  0.2500000000000000  0.3565058700000000   0.6505985200000000  0.7500000000000000  0.0868728700000000   0.5554206900000001  0.2500000000000000  0.3255723300000000   0.9693531800000000  0.2500000000000000  0.9187812600000000   0.6986686300000000  0.2500000000000000  0.7724004799999999   0.7134264800000000  0.7500000000000000  0.5346413400000001   0.0306468200000000  0.7500000000000000  0.0812187400000000   0.3013313700000000  0.7500000000000000  0.2275995200000000   0.2865735200000000  0.2500000000000000  0.4653586600000000   0.4445793100000000  0.7500000000000000  0.6744276700000000vasp-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     4     1 0.000 0.000 0.000