# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/06cedfaa-84dc-4f3a-afb8-317fae32834b/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 La3ReO8 / Cmcm (63) / materials id 28121](https://mdr.nims.go.jp/datasets/5f04bbf9-4769-4f5e-baba-1285fa7a4086)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 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 La Re   1.0     8.6228406300000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3351720599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2084225599999998 O La Re  32  12   4Direct   0.5000000000000000  0.5314349100000000  0.7500000000000000   0.5000000000000000  0.4685650900000000  0.2500000000000000   0.2201180000000000  0.1873235400000000  0.7500000000000000   0.7798820000000000  0.8126764600000000  0.2500000000000000   0.5000000000000000  0.8386885800000000  0.7500000000000000   0.5000000000000000  0.1613114200000000  0.2500000000000000   0.7798820000000000  0.1873235400000000  0.7500000000000000   0.2201180000000000  0.8126764600000000  0.2500000000000000   0.6643230800000000  0.0000000000000000  0.0000000000000000   0.3356769200000000  0.0000000000000000  0.5000000000000000   0.3356769200000000  0.0000000000000000  0.0000000000000000   0.6643230800000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6968074100000000  0.0500137300000000   0.5000000000000000  0.3031925900000000  0.5500137300000000   0.5000000000000000  0.3031925900000000  0.9499862700000000   0.5000000000000000  0.6968074100000000  0.4499862700000000   0.0000000000000000  0.0314349100000000  0.7500000000000000   0.0000000000000000  0.9685650900000000  0.2500000000000000   0.7201180000000000  0.6873235400000000  0.7500000000000000   0.2798820000000000  0.3126764600000000  0.2500000000000000   0.0000000000000000  0.3386885800000000  0.7500000000000000   0.0000000000000000  0.6613114200000000  0.2500000000000000   0.2798820000000000  0.6873235400000000  0.7500000000000000   0.7201180000000000  0.3126764600000000  0.2500000000000000   0.1643230800000000  0.5000000000000000  0.0000000000000000   0.8356769200000000  0.5000000000000000  0.5000000000000000   0.8356769200000000  0.5000000000000000  0.0000000000000000   0.1643230800000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1968074100000000  0.0500137300000000   0.0000000000000000  0.8031925900000000  0.5500137300000000   0.0000000000000000  0.8031925900000000  0.9499862700000000   0.0000000000000000  0.1968074100000000  0.4499862700000000   0.2233667500000000  0.1153839900000000  0.2500000000000000   0.7766332499999999  0.8846160100000000  0.7500000000000000   0.5000000000000000  0.8973574300000000  0.2500000000000000   0.5000000000000000  0.1026425700000000  0.7500000000000000   0.2233667500000000  0.8846160100000000  0.7500000000000000   0.7766332499999999  0.1153839900000000  0.2500000000000000   0.7233667500000001  0.6153839900000000  0.2500000000000000   0.2766332500000000  0.3846160100000000  0.7500000000000000   0.0000000000000000  0.3973574300000000  0.2500000000000000   0.0000000000000000  0.6026425700000000  0.7500000000000000   0.7233667500000001  0.3846160100000000  0.7500000000000000   0.2766332500000000  0.6153839900000000  0.2500000000000000   0.5000000000000000  0.3196005600000000  0.2500000000000000   0.5000000000000000  0.6803994400000000  0.7500000000000000   0.0000000000000000  0.8196005600000000  0.2500000000000000   0.0000000000000000  0.1803994400000000  0.7500000000000000vasp-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     2     3 0.000 0.000 0.000