# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7305ebcc-050f-411a-9b45-fc1d392fdce1/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 Ba2YF7 / C2/c (15) / materials id 753793](https://mdr.nims.go.jp/datasets/ca933f66-761d-4541-9bb7-18e9933bef1b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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/POSCAR-unitcell Ba Y F   1.0    13.5802544600000008    0.0000000000000000    0.0064622000000000     0.0000000000000000    6.6935346300000003    0.0000000000000000    -4.6829798199999999    0.0000000000000000    6.5839409800000004 Ba Y F   8   4  28Direct   0.3207217500000000  0.9936775000000000  0.2405371800000000   0.8207217500000000  0.5063225000000000  0.7405371800000000   0.1792782500000000  0.4936775000000000  0.2594628200000000   0.6792782500000000  0.0063225000000000  0.7594628200000000   0.8207217500000000  0.4936775000000000  0.2405371800000000   0.3207217500000000  0.0063225000000000  0.7405371800000000   0.6792782500000000  0.9936775000000000  0.2594628200000000   0.1792782500000000  0.5063225000000000  0.7594628200000000   0.0000000000000000  0.9863558000000000  0.2500000000000000   0.0000000000000000  0.0136442000000000  0.7500000000000000   0.5000000000000000  0.4863558000000000  0.2500000000000000   0.5000000000000000  0.5136442000000000  0.7500000000000000   0.1865156800000000  0.8833132000000000  0.3618830500000000   0.6865156800000001  0.6166868000000000  0.8618830500000000   0.4176592000000000  0.6381173900000000  0.4252258000000000   0.8741315700000000  0.2414504800000000  0.0449852000000000   0.0000000000000000  0.6377542800000000  0.2500000000000000   0.9176592000000000  0.8618826100000000  0.9252258000000000   0.1258684300000000  0.2414504800000000  0.4550148000000000   0.8741315700000000  0.7585495200000000  0.5449851999999999   0.0823408000000000  0.1381173900000000  0.0747742000000000   0.0000000000000000  0.3622457200000000  0.7500000000000000   0.1258684300000000  0.7585495200000000  0.9550148000000001   0.5823408000000000  0.3618826100000000  0.5747742000000000   0.3134843200000000  0.3833132000000000  0.1381169500000000   0.8134843200000000  0.1166868000000000  0.6381169500000000   0.6865156800000001  0.3833132000000000  0.3618830500000000   0.1865156800000000  0.1166868000000000  0.8618830500000000   0.9176592000000000  0.1381173900000000  0.4252258000000000   0.3741315700000000  0.7414504800000000  0.0449852000000000   0.5000000000000000  0.1377542800000000  0.2500000000000000   0.4176592000000000  0.3618826100000000  0.9252258000000000   0.6258684299999999  0.7414504800000000  0.4550148000000000   0.3741315700000000  0.2585495200000000  0.5449851999999999   0.5823408000000000  0.6381173900000000  0.0747742000000000   0.5000000000000000  0.8622457200000000  0.7500000000000000   0.6258684299999999  0.2585495200000000  0.9550148000000001   0.0823408000000000  0.8618826100000000  0.5747742000000000   0.8134843200000000  0.8833132000000000  0.1381169500000000   0.3134843200000000  0.6166868000000000  0.6381169500000000vasp-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     3     3 0.000 0.000 0.000