# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87193550-a090-455a-ac61-a548491092b8/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 Lu3O2F5 / Pnma (62) / materials id 17673](https://mdr.nims.go.jp/datasets/4c013e1d-22a8-4f36-b1bd-90d341d3f551)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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 O F Lu   1.0     5.4490972700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.6445118399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1815721300000002 O F Lu   8  20  12Direct   0.4603497300000000  0.6686710900000000  0.7015863200000000   0.0396502700000000  0.1686710900000000  0.2015863200000000   0.4603497300000000  0.8313289100000000  0.7015863200000000   0.5396502700000000  0.3313289100000000  0.2984136800000000   0.9603497300000000  0.6686710900000000  0.7984136800000000   0.9603497300000000  0.8313289100000000  0.7984136800000000   0.5396502700000000  0.1686710900000000  0.2984136800000000   0.0396502700000000  0.3313289100000000  0.2015863200000000   0.6652729399999999  0.3745060000000000  0.8251854100000000   0.8347270600000000  0.6254940000000000  0.3251854100000000   0.1652729400000000  0.1254940000000000  0.6748145900000000   0.3347270600000000  0.8745060000000000  0.1748145900000000   0.6652729399999999  0.1254940000000000  0.8251854100000000   0.6090815900000000  0.7500000000000000  0.1419999800000000   0.8347270600000000  0.8745060000000000  0.3251854100000000   0.1652729400000000  0.3745060000000000  0.6748145900000000   0.3347270600000000  0.6254940000000000  0.1748145900000000   0.3909184100000000  0.2500000000000000  0.8580000200000000   0.1090815900000000  0.7500000000000000  0.3580000200000000   0.8909184100000000  0.2500000000000000  0.6419999800000000   0.1193577900000000  0.4856687500000000  0.2861783500000000   0.3806422100000000  0.5143312500000000  0.7861783500000000   0.6193577900000000  0.0143312500000000  0.2138216500000000   0.8806422100000000  0.9856687500000000  0.7138216500000000   0.8806422100000000  0.5143312500000000  0.7138216500000000   0.6193577900000000  0.4856687500000000  0.2138216500000000   0.3806422100000000  0.9856687500000000  0.7861783500000000   0.1193577900000000  0.0143312500000000  0.2861783500000000   0.1710035100000000  0.9026852400000001  0.5388123400000000   0.3289964900000000  0.0973147600000000  0.0388123400000000   0.6710035100000000  0.5973147599999999  0.9611876600000000   0.8289964900000000  0.4026852400000000  0.4611876600000000   0.8289964900000000  0.0973147600000000  0.4611876600000000   0.6710035100000000  0.9026852400000001  0.9611876600000000   0.3289964900000000  0.4026852400000000  0.0388123400000000   0.1710035100000000  0.5973147599999999  0.5388123400000000   0.2375346600000000  0.7500000000000000  0.9568070800000000   0.2624653400000000  0.2500000000000000  0.4568070800000000   0.7375346600000000  0.7500000000000000  0.5431929200000001   0.7624653400000000  0.2500000000000000  0.0431929200000000vasp-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     4     1     4 0.000 0.000 0.000