# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72c8a231-dee9-484b-9c09-f29efc67dcb1/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 Li5ReO6 / P3_112 (151) / materials id 554540](https://mdr.nims.go.jp/datasets/4aba8bba-0fc3-48ef-8fec-b390171515cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 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 = 648.744200     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 Li Re O   1.0     5.0148819600000003    0.0000000000000000    0.0000000000000000    -2.5074409700000002    4.3430151600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0756259999999997 Li Re O  15   3  18Direct   0.7780205200000000  0.5560410200000000  0.1666666700000000   0.1226123200000000  0.2452246500000000  0.6666666700000000   0.1132165900000000  0.5566082900000000  0.0000000000000000   0.4433917100000000  0.5566082900000000  0.3333333300000000   0.7547753500000001  0.8773876800000000  0.0000000000000000   0.4439589800000000  0.2219794800000000  0.5000000000000000   0.7661269400000000  0.5322539100000000  0.6666666700000000   0.4444735500000000  0.5555264500000000  0.8333333300000000   0.4433917100000000  0.8867834100000000  0.6666666700000000   0.1110528900000000  0.5555264500000000  0.5000000000000000   0.4677460900000000  0.2338730600000000  0.0000000000000000   0.7780205200000000  0.2219794800000000  0.8333333300000000   0.4444735500000000  0.8889471100000000  0.1666666700000000   0.1226123200000000  0.8773876800000000  0.3333333300000000   0.7661269400000000  0.2338730600000000  0.3333333300000000   0.1104404700000000  0.2208809500000000  0.1666666700000000   0.7791190500000000  0.8895595300000000  0.5000000000000000   0.1104404700000000  0.8895595300000000  0.8333333300000000   0.4681549300000000  0.8883324400000000  0.4220861200000000   0.8044630800000000  0.2245708000000000  0.0883175100000000   0.8044630800000000  0.5798922700000000  0.9116824900000000   0.4201077300000000  0.2245708000000000  0.2450158200000000   0.1116675600000000  0.5798224900000000  0.7554194599999999   0.4201077300000000  0.1955369200000000  0.7549841800000000   0.7754292000000000  0.1955369200000000  0.5783491599999999   0.0833245200000000  0.8867934700000000  0.5769794100000001   0.4201775100000000  0.5318450699999999  0.0887527900000000   0.8034689600000000  0.8867934700000000  0.7563539200000000   0.4681549300000000  0.5798224900000000  0.5779138800000000   0.1132065300000000  0.1965310400000000  0.9103127400000000   0.7754292000000000  0.5798922700000000  0.4216508400000000   0.8034689600000000  0.9166754800000000  0.2436460800000000   0.4201775100000000  0.8883324400000000  0.9112472100000000   0.1116675600000000  0.5318450699999999  0.2445805400000000   0.1132065300000000  0.9166754800000000  0.0896872600000000   0.0833245200000000  0.1965310400000000  0.4230205900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5     5     1 0.000 0.000 0.000