# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19b3b21a-4164-486f-846b-bf17689e8b21/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 SmBS3 / Pna2_1 (33) / materials id 972448](https://mdr.nims.go.jp/datasets/26d20deb-2e0e-4825-ac15-d5be15fd524b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 = 414.198200     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 Sm B S   1.0     7.3471859700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9130124600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7435597099999995 Sm B S   4   4  12Direct   0.6161815800000000  0.5676427500000000  0.7582766800000000   0.1161815800000000  0.9323572500000000  0.7582766800000000   0.8838184200000000  0.0676427500000000  0.2582766800000000   0.3838184200000000  0.4323572500000000  0.2582766800000000   0.6450426700000000  0.1004223700000000  0.9282257500000000   0.3549573300000000  0.8995776300000000  0.4282257500000000   0.1450426700000000  0.3995776300000000  0.9282257500000000   0.8549573300000000  0.6004223700000000  0.4282257500000000   0.8243236500000000  0.8410698200000000  0.5551015900000000   0.7988294100000000  0.8636010900000000  0.9593067500000000   0.2988294100000000  0.6363989100000000  0.9593067500000000   0.7011705900000000  0.3636010900000000  0.4593067500000000   0.3243236500000000  0.6589301800000000  0.5551015900000000   0.0048992000000000  0.6047943800000000  0.2651902300000000   0.9951008000000000  0.3952056200000000  0.7651902300000000   0.4951008000000000  0.1047943800000000  0.7651902300000000   0.5048992000000000  0.8952056200000000  0.2651902300000000   0.1756763500000000  0.1589301800000000  0.0551015900000000   0.2011705900000000  0.1363989100000000  0.4593067500000000   0.6756763500000000  0.3410698200000000  0.0551015900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     3     2 0.000 0.000 0.000