# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/234a8387-43c6-47f4-ab94-fc668071d971/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 Cs6Cl4O / R-3c (167) / materials id 29983](https://mdr.nims.go.jp/datasets/27c21b26-001f-4d67-8c11-94a0fc87b6db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  36</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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 O Cl Cs   1.0    13.1345413200000003    0.0000000000000000    0.0000000000000000    -6.5672706700000001   11.3748464600000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.5341406400000004 O Cl Cs   6  24  36Direct   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.2805489800000000  0.9472156400000000  0.0833333300000000   0.6666666700000000  0.7194510199999999  0.0833333300000000   0.0527843600000000  0.3333333300000000  0.0833333300000000   0.3861176900000000  0.3861176900000000  0.2500000000000000   0.0000000000000000  0.6138823099999999  0.2500000000000000   0.6138823099999999  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.9472156400000000  0.2805489800000000  0.4166666700000000   0.3333333300000000  0.0527843600000000  0.4166666700000000   0.7194510199999999  0.6666666700000000  0.4166666700000000   0.0527843600000000  0.7194510199999999  0.5833333300000000   0.6666666700000000  0.9472156400000000  0.5833333300000000   0.2805489800000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6138823099999999  0.6138823099999999  0.7500000000000000   0.0000000000000000  0.3861176900000000  0.7500000000000000   0.3861176900000000  0.0000000000000000  0.7500000000000000   0.7194510199999999  0.0527843600000000  0.9166666700000000   0.3333333300000000  0.2805489800000000  0.9166666700000000   0.9472156400000000  0.6666666700000000  0.9166666700000000   0.7011075300000000  0.5228939800000000  0.2341101700000000   0.4771060200000000  0.1782135500000000  0.2341101700000000   0.8217864500000001  0.2988924700000000  0.2341101700000000   0.1782135500000000  0.4771060200000000  0.2658898300000000   0.2988924700000000  0.8217864500000001  0.2658898300000000   0.5228939800000000  0.7011075300000000  0.2658898300000000   0.1895606500000000  0.1551197800000000  0.0992231600000000   0.9655591300000000  0.8104393500000000  0.0992231600000000   0.8448802200000000  0.0344408700000000  0.0992231600000000   0.4884531100000000  0.8562273100000000  0.0674435000000000   0.3677742000000000  0.5115468900000000  0.0674435000000000   0.1437726900000000  0.6322258000000001  0.0674435000000000   0.3677742000000000  0.8562273100000000  0.5674435000000000   0.1437726900000000  0.5115468900000000  0.5674435000000000   0.4884531100000000  0.6322258000000001  0.5674435000000000   0.8448802200000000  0.8104393500000000  0.5992231600000000   0.9655591300000000  0.1551197800000000  0.5992231600000000   0.1895606500000000  0.0344408700000000  0.5992231600000000   0.8562273100000000  0.4884531100000000  0.4325565000000000   0.6322258000000001  0.1437726900000000  0.4325565000000000   0.5115468900000000  0.3677742000000000  0.4325565000000000   0.1551197800000000  0.1895606500000000  0.4007768400000000   0.0344408700000000  0.8448802200000000  0.4007768400000000   0.8104393500000000  0.9655591300000000  0.4007768400000000   0.0344408700000000  0.1895606500000000  0.9007768400000000   0.8104393500000000  0.8448802200000000  0.9007768400000000   0.1551197800000000  0.9655591300000000  0.9007768400000000   0.5115468900000000  0.1437726900000000  0.9325565000000000   0.6322258000000001  0.4884531100000000  0.9325565000000000   0.8562273100000000  0.3677742000000000  0.9325565000000000   0.5228939800000000  0.8217864500000001  0.7658898300000000   0.2988924700000000  0.4771060200000000  0.7658898300000000   0.1782135500000000  0.7011075300000000  0.7658898300000000   0.8217864500000001  0.5228939800000000  0.7341101700000000   0.7011075300000000  0.1782135500000000  0.7341101700000000   0.4771060200000000  0.2988924700000000  0.7341101700000000vasp-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     1 0.000 0.000 0.000