# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6cae9855-5e7d-402c-80b1-ddaaa24f7ee5/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 K2ReCl5O / Pnma (62) / materials id 556347](https://mdr.nims.go.jp/datasets/d70720dd-4f28-48e5-a0d4-d976c69fdf54)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</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/POSCAR-unitcell K Re Cl O   1.0    13.1845174299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9889514199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7456119599999997 K Re Cl O   8   4  20   4Direct   0.3608096800000000  0.9985542700000000  0.3203053700000000   0.6391903200000000  0.4985542700000000  0.6796946300000000   0.1391903200000000  0.0014457300000000  0.8203053700000000   0.8608096800000000  0.9985542700000000  0.1796946300000000   0.1391903200000000  0.4985542700000000  0.8203053700000000   0.8608096800000000  0.5014457299999999  0.1796946300000000   0.3608096800000000  0.5014457299999999  0.3203053700000000   0.6391903200000000  0.0014457300000000  0.6796946300000000   0.0975137300000000  0.7500000000000000  0.3287977000000000   0.9024862700000000  0.2500000000000000  0.6712023000000000   0.4024862700000000  0.2500000000000000  0.8287977000000000   0.5975137300000000  0.7500000000000000  0.1712023000000000   0.3894993000000000  0.0136040500000000  0.8086423100000000   0.6105007000000000  0.9863959500000000  0.1913576900000000   0.8894993000000000  0.4863959500000000  0.6913576900000000   0.8894993000000000  0.0136040500000000  0.6913576900000000   0.7256443200000000  0.7500000000000000  0.9262670000000000   0.2542399100000000  0.2500000000000000  0.5970991200000000   0.1105007000000000  0.5136040500000000  0.3086423100000000   0.2256443200000000  0.7500000000000000  0.5737330000000000   0.1105007000000000  0.9863959500000000  0.3086423100000000   0.4977068400000000  0.2500000000000000  0.5301345700000000   0.9977068400000000  0.2500000000000000  0.9698654300000000   0.5022931600000000  0.7500000000000000  0.4698654300000000   0.7457600900000000  0.7500000000000000  0.4029008800000000   0.7542399100000000  0.2500000000000000  0.9029008800000000   0.0022931600000000  0.7500000000000000  0.0301345700000000   0.2457600900000000  0.7500000000000000  0.0970991200000000   0.2743556800000000  0.2500000000000000  0.0737330000000000   0.7743556800000000  0.2500000000000000  0.4262670000000000   0.6105007000000000  0.5136040500000000  0.1913576900000000   0.3894993000000000  0.4863959500000000  0.8086423100000000   0.0023664900000000  0.2500000000000000  0.5139910900000000   0.5023664900000000  0.2500000000000000  0.9860089100000000   0.4976335100000000  0.7500000000000000  0.0139910900000000   0.9976335100000000  0.7500000000000000  0.4860089100000000vasp-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     1     2     3 0.000 0.000 0.000