# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69f41cbd-a203-4de9-b596-1502bb2b0d60/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 Ge3Rh2Se3 / R-3 (148) / materials id 976401](https://mdr.nims.go.jp/datasets/b593ed14-db41-4f7c-81d9-ab76e5a2866e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  24</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>    <rc><c>  36</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 Ge Rh Se   1.0    12.0369875000000004    0.0000000000000000    0.0000000000000000    -6.0184937500000002   10.4243369700000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8155890699999997 Ge Rh Se  36  24  36Direct   0.1694968600000000  0.6764323800000001  0.3283287200000000   0.3235676200000000  0.4930644800000000  0.3283287200000000   0.5069355200000000  0.8305031400000000  0.3283287200000000   0.4971698100000000  0.6569009600000000  0.0050046100000000   0.3430990400000000  0.8402688500000000  0.0050046100000000   0.1597311500000000  0.5028301900000001  0.0050046100000000   0.6041738400000001  0.5460336299999999  0.3937186400000000   0.4539663700000000  0.0581402100000000  0.3937186400000000   0.9418597900000000  0.3958261600000000  0.3937186400000000   0.0624928300000000  0.7872996999999999  0.9396147000000000   0.2127003000000000  0.2751931200000000  0.9396147000000000   0.7248068800000000  0.9375071699999999  0.9396147000000000   0.8361635199999999  0.0097657100000000  0.6616620600000001   0.9902342900000000  0.8263978100000000  0.6616620600000001   0.1736021900000000  0.1638364800000000  0.6616620600000001   0.1638364800000000  0.9902342900000000  0.3383379400000000   0.0097657100000000  0.1736021900000000  0.3383379400000000   0.8263978100000000  0.8361635199999999  0.3383379400000000   0.2708405100000000  0.8793669600000000  0.7270519700000000   0.1206330400000000  0.3914735400000000  0.7270519700000000   0.6085264600000000  0.7291594900000000  0.7270519700000000   0.7291594900000000  0.1206330400000000  0.2729480300000000   0.8793669600000000  0.6085264600000000  0.2729480300000000   0.3914735400000000  0.2708405100000000  0.2729480300000000   0.5028301900000001  0.3430990400000000  0.9949953900000000   0.6569009600000000  0.1597311500000000  0.9949953900000000   0.8402688500000000  0.4971698100000000  0.9949953900000000   0.8305031400000000  0.3235676200000000  0.6716712800000000   0.6764323800000001  0.5069355200000000  0.6716712800000000   0.4930644800000000  0.1694968600000000  0.6716712800000000   0.9375071699999999  0.2127003000000000  0.0603853000000000   0.7872996999999999  0.7248068800000000  0.0603853000000000   0.2751931200000000  0.0624928300000000  0.0603853000000000   0.3958261600000000  0.4539663700000000  0.6062813600000000   0.5460336299999999  0.9418597900000000  0.6062813600000000   0.0581402100000000  0.6041738400000001  0.6062813600000000   0.3333333300000000  0.6666666700000000  0.9183028800000000   0.3333333300000000  0.6666666700000000  0.4150304600000000   0.9990298100000000  0.5016797300000000  0.2496553900000000   0.4983202700000000  0.4973500900000000  0.2496553900000000   0.5026499099999999  0.0009701900000000  0.2496553900000000   0.6676368600000000  0.8316536000000000  0.0836779400000000   0.1683464000000000  0.8359832400000000  0.0836779400000000   0.1640167600000000  0.3323631400000000  0.0836779400000000   0.0000000000000000  0.0000000000000000  0.2516362100000000   0.0000000000000000  0.0000000000000000  0.7483637900000000   0.6656964700000000  0.8350130600000000  0.5829887300000001   0.1649869400000000  0.8306834200000000  0.5829887300000001   0.1693165800000000  0.3343035300000000  0.5829887300000001   0.3343035300000000  0.1649869400000000  0.4170112700000000   0.8350130600000000  0.1693165800000000  0.4170112700000000   0.8306834200000000  0.6656964700000000  0.4170112700000000   0.6666666700000000  0.3333333300000000  0.5849695400000000   0.6666666700000000  0.3333333300000000  0.0816971200000000   0.3323631400000000  0.1683464000000000  0.9163220599999999   0.8316536000000000  0.1640167600000000  0.9163220599999999   0.8359832400000000  0.6676368600000000  0.9163220599999999   0.0009701900000000  0.4983202700000000  0.7503446100000000   0.5016797300000000  0.5026499099999999  0.7503446100000000   0.4973500900000000  0.9990298100000000  0.7503446100000000   0.2642636600000000  0.8804158000000000  0.2362788700000000   0.1195842000000000  0.3838478600000000  0.2362788700000000   0.6161521400000001  0.7357363400000000  0.2362788700000000   0.4024030000000000  0.4529175300000000  0.0970544700000000   0.5470824700000000  0.9494854700000001  0.0970544700000000   0.0505145300000000  0.5975969999999999  0.0970544700000000   0.1701194600000000  0.6896398200000000  0.8331605300000000   0.3103601800000000  0.4804796400000000  0.8331605300000000   0.5195203600000000  0.8298805400000000  0.8331605300000000   0.4965472100000000  0.6436935100000001  0.5001728000000000   0.3563064900000000  0.8528536900000000  0.5001728000000000   0.1471463100000000  0.5034527900000000  0.5001728000000000   0.9309303300000000  0.2137491300000000  0.5696122000000000   0.7862508699999999  0.7171812000000000  0.5696122000000000   0.2828188000000000  0.0690696700000000  0.5696122000000000   0.0690696700000000  0.7862508699999999  0.4303878000000000   0.2137491300000000  0.2828188000000000  0.4303878000000000   0.7171812000000000  0.9309303300000000  0.4303878000000000   0.8367861300000000  0.0229731500000000  0.1664938600000000   0.9770268500000000  0.8138129700000000  0.1664938600000000   0.1861870300000000  0.1632138700000000  0.1664938600000000   0.1632138700000000  0.9770268500000000  0.8335061400000000   0.0229731500000000  0.1861870300000000  0.8335061400000000   0.8138129700000000  0.8367861300000000  0.8335061400000000   0.5975969999999999  0.5470824700000000  0.9029455300000000   0.4529175300000000  0.0505145300000000  0.9029455300000000   0.9494854700000001  0.4024030000000000  0.9029455300000000   0.7357363400000000  0.1195842000000000  0.7637211300000000   0.8804158000000000  0.6161521400000001  0.7637211300000000   0.3838478600000000  0.2642636600000000  0.7637211300000000   0.5034527900000000  0.3563064900000000  0.4998272000000000   0.6436935100000001  0.1471463100000000  0.4998272000000000   0.8528536900000000  0.4965472100000000  0.4998272000000000   0.8298805400000000  0.3103601800000000  0.1668394700000000   0.6896398200000000  0.5195203600000000  0.1668394700000000   0.4804796400000000  0.1701194600000000  0.1668394700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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