# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53f27c41-0a7b-4edd-8059-1e78fd05e79f/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 Ba4Ga2S7 / P2_1/m (11) / materials id 29301](https://mdr.nims.go.jp/datasets/9f55bb15-a390-4030-886d-4a73b6aa69b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell S Ga Ba   1.0     8.9627465999999991    0.0000000000000000    0.0041427100000000     0.0000000000000000    7.0468165000000003    0.0000000000000000    -3.8134630199999999    0.0000000000000000   11.1674211299999993 S Ga Ba  14   4   8Direct   0.5044179100000000  0.2500000000000000  0.1567023600000000   0.4955820900000000  0.7500000000000000  0.8432976400000000   0.3412107300000000  0.2500000000000000  0.6116175200000000   0.6587892700000000  0.7500000000000000  0.3883824800000000   0.9158140900000000  0.2500000000000000  0.3903091400000000   0.0841859100000000  0.7500000000000000  0.6096908599999999   0.1882815600000000  0.4970919800000000  0.9115687900000000   0.8117184400000000  0.9970919800000000  0.0884312100000000   0.8117184400000000  0.5029080200000000  0.0884312100000000   0.1882815600000000  0.0029080200000000  0.9115687900000000   0.7418727000000001  0.4936783200000000  0.6674924300000000   0.2581273000000000  0.9936783200000000  0.3325075700000000   0.7418727000000001  0.0063216800000000  0.6674924300000000   0.2581273000000000  0.5063216800000000  0.3325075700000000   0.7651770500000000  0.2500000000000000  0.1890346700000000   0.2348229500000000  0.7500000000000000  0.8109653300000000   0.1868610500000000  0.2500000000000000  0.4186043100000000   0.8131389500000000  0.7500000000000000  0.5813956900000000   0.5100262099999999  0.2500000000000000  0.8881447700000000   0.4899737900000000  0.7500000000000000  0.1118552300000000   0.5755210399999999  0.2500000000000000  0.4330286800000000   0.4244789600000000  0.7500000000000000  0.5669713199999999   0.0338069700000000  0.2500000000000000  0.6816838700000001   0.9661930300000000  0.7500000000000000  0.3183161300000000   0.1266624000000000  0.2500000000000000  0.1091829800000000   0.8733375999999999  0.7500000000000000  0.8908170200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     3     2 0.000 0.000 0.000