# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5318786d-feef-4eaa-a302-af3d23a6362d/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 Ba(SbSe2)2 / P2_1/c (14) / materials id 4727](https://mdr.nims.go.jp/datasets/e907ab7d-d6f9-4f44-873d-e8396836689c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</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 = 275.021500     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 Se Sb Ba   1.0     8.6038676800000005    0.0000000000000000    0.0291817100000000     0.0000000000000000   20.6362051199999996    0.0000000000000000    -8.4184494399999998    0.0000000000000000    8.9966754800000004 Se Sb Ba  32  16   8Direct   0.6881828800000001  0.8557741400000000  0.3615531300000000   0.3118171200000000  0.3557741400000000  0.1384468700000000   0.3118171200000000  0.1442258600000000  0.6384468700000000   0.6881828800000001  0.6442258599999999  0.8615531300000000   0.1081059700000000  0.9240580100000000  0.1048369800000000   0.8918940300000000  0.4240580100000000  0.3951630200000000   0.8918940300000000  0.0759419900000000  0.8951630200000000   0.1081059700000000  0.5759419900000000  0.6048369800000000   0.7409424200000000  0.3456555600000000  0.5781788500000000   0.2590575800000000  0.8456555600000000  0.9218211500000000   0.2590575800000000  0.6543444400000000  0.4218211500000000   0.7409424200000000  0.1543444400000000  0.0781788500000000   0.4841211500000000  0.5320719100000000  0.3417339500000000   0.5158788500000000  0.0320719100000000  0.1582660500000000   0.5158788500000000  0.4679280900000000  0.6582660499999999   0.4841211500000000  0.9679280900000000  0.8417339500000001   0.7205983800000000  0.9132503700000000  0.6701403200000000   0.2794016200000000  0.4132503700000000  0.8298596800000000   0.2794016200000000  0.0867496300000000  0.3298596800000000   0.7205983800000000  0.5867496300000000  0.1701403200000000   0.8774458500000000  0.0570525500000000  0.5788687200000000   0.1225541500000000  0.5570525500000000  0.9211312800000000   0.1225541500000000  0.9429474500000000  0.4211312800000000   0.8774458500000000  0.4429474500000000  0.0788687200000000   0.1876312800000000  0.2710145300000000  0.3572770100000000   0.8123687200000000  0.7710145300000000  0.1427229900000000   0.8123687200000000  0.7289854700000000  0.6427229900000000   0.1876312800000000  0.2289854700000000  0.8572770100000000   0.2968308700000000  0.7822444000000000  0.6430143600000000   0.7031691300000000  0.2822444000000000  0.8569856400000000   0.7031691300000000  0.2177556000000000  0.3569856400000000   0.2968308700000000  0.7177556000000000  0.1430143600000000   0.0979908700000000  0.9692459100000000  0.8983947400000000   0.9020091300000000  0.4692459100000000  0.6016052599999999   0.9020091300000000  0.0307540900000000  0.1016052600000000   0.0979908700000000  0.5307540900000001  0.3983947400000000   0.5214542900000000  0.9894219700000000  0.3603777300000000   0.4785457100000000  0.4894219700000000  0.1396222700000000   0.4785457100000000  0.0105780300000000  0.6396222700000000   0.5214542900000000  0.5105780300000000  0.8603777300000000   0.1234088400000000  0.6095597800000000  0.1222331500000000   0.8765911600000000  0.1095597800000000  0.3777668500000000   0.8765911600000000  0.3904402200000000  0.8777668500000000   0.1234088400000000  0.8904402200000000  0.6222331500000000   0.6588317600000000  0.6182741800000000  0.6394656599999999   0.3411682400000000  0.1182741800000000  0.8605343400000001   0.3411682400000000  0.3817258200000000  0.3605343400000000   0.6588317600000000  0.8817258200000000  0.1394656600000000   0.8361318300000000  0.7958814200000000  0.8924305100000000   0.1638681700000000  0.2958814200000000  0.6075694899999999   0.1638681700000000  0.2041185800000000  0.1075694900000000   0.8361318300000000  0.7041185800000000  0.3924305100000000   0.6635248700000000  0.1918598600000000  0.6071341000000000   0.3364751300000000  0.6918598600000000  0.8928659000000000   0.3364751300000000  0.8081401400000000  0.3928659000000000   0.6635248700000000  0.3081401400000000  0.1071341000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     1     2 0.000 0.000 0.000