# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab101573-ac43-4e7f-8698-f0298897735e/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 Cs2Mn3Se4 / Ibam (72) / materials id 3704](https://mdr.nims.go.jp/datasets/7dd63e67-c012-4b9d-a843-eff6103fe7b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</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 = 350.823200     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 Mn Se Cs   1.0     5.3388351700000003   -0.0000000000000000    0.0000000000000000    -0.0000000000000000   10.7776057200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4926466200000004 Mn Se Cs  12  16   8Direct   0.0000000000000000  0.2466828300000000  0.2500000000000000   0.0000000000000000  0.7533171700000000  0.2500000000000000   0.0000000000000000  0.7533171700000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.2466828300000000  0.7500000000000000   0.5000000000000000  0.7466828300000000  0.7500000000000000   0.5000000000000000  0.2533171700000000  0.7500000000000000   0.5000000000000000  0.2533171700000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.7466828300000000  0.2500000000000000   0.7516877200000001  0.3746394200000000  0.8394116400000000   0.7516877200000001  0.6253605799999999  0.6605883600000000   0.2483122800000000  0.3746394200000000  0.6605883600000000   0.2483122800000000  0.6253605799999999  0.8394116400000000   0.2483122800000000  0.6253605799999999  0.1605883600000000   0.2483122800000000  0.3746394200000000  0.3394116400000000   0.7516877200000001  0.6253605799999999  0.3394116400000000   0.7516877200000001  0.3746394200000000  0.1605883600000000   0.2516877200000000  0.8746394200000001  0.3394116400000000   0.2516877200000000  0.1253605800000000  0.1605883600000000   0.7483122799999999  0.8746394200000001  0.1605883600000000   0.7483122799999999  0.1253605800000000  0.3394116400000000   0.7483122799999999  0.1253605800000000  0.6605883600000000   0.7483122799999999  0.8746394200000001  0.8394116400000000   0.2516877200000000  0.1253605800000000  0.8394116400000000   0.2516877200000000  0.8746394200000001  0.6605883600000000   0.7534056300000000  0.1249819200000000  0.0000000000000000   0.2534056300000000  0.3750180800000000  0.0000000000000000   0.7465943700000000  0.6249819200000000  0.0000000000000000   0.2465943700000000  0.8750180800000000  0.0000000000000000   0.2534056300000000  0.6249819200000000  0.5000000000000000   0.7534056300000000  0.8750180800000000  0.5000000000000000   0.2465943700000000  0.1249819200000000  0.5000000000000000   0.7465943700000000  0.3750180800000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     3     2     1 0.000 0.000 0.000