# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c29ac8eb-1fa4-4936-ac72-d536bdaa32d3/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(SmTe2)2 / Pnma (62) / materials id 17786](https://mdr.nims.go.jp/datasets/c1e0a138-c4e0-47a7-9e37-6be84c4239e7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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>    <rc><c>  32</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 243.335300     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 = 243.335300     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 Te Ba Sm   1.0    13.5724878300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.4989720899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.2653780200000000 Te Ba Sm  16   4   8Direct   0.9811185400000000  0.2500000000000000  0.2822577500000000   0.0188814600000000  0.7500000000000000  0.7177422500000000   0.4811185400000000  0.2500000000000000  0.2177422500000000   0.5188814600000000  0.7500000000000000  0.7822577500000000   0.8641859400000000  0.2500000000000000  0.5240142100000000   0.1358140600000000  0.7500000000000000  0.4759857900000000   0.3641859400000000  0.2500000000000000  0.9759857900000000   0.6358140600000000  0.7500000000000000  0.0240142100000000   0.7883029400000000  0.2500000000000000  0.8276678399999999   0.2116970600000000  0.7500000000000000  0.1723321600000000   0.2883029400000000  0.2500000000000000  0.6723321600000001   0.7116970600000000  0.7500000000000000  0.3276678400000000   0.9168390300000000  0.7500000000000000  0.0820977300000000   0.0831609700000000  0.2500000000000000  0.9179022700000000   0.4168390300000000  0.7500000000000000  0.4179022700000000   0.5831609700000000  0.2500000000000000  0.5820977300000000   0.7554765700000000  0.7500000000000000  0.6648559000000001   0.2445234300000000  0.2500000000000000  0.3351441000000000   0.2554765700000000  0.7500000000000000  0.8351440999999999   0.7445234300000000  0.2500000000000000  0.1648559000000000   0.5747956100000000  0.2500000000000000  0.9013409000000000   0.4252043900000000  0.7500000000000000  0.0986591000000000   0.0747956100000000  0.2500000000000000  0.5986591000000000   0.9252043900000000  0.7500000000000000  0.4013409000000000   0.4270817200000000  0.7500000000000000  0.6067151200000001   0.5729182800000000  0.2500000000000000  0.3932848800000000   0.9270817200000000  0.7500000000000000  0.8932848799999999   0.0729182800000000  0.2500000000000000  0.1067151200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 243.335300     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     1     4     1 0.000 0.000 0.000