# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e5147ad-4510-47df-8ea8-938a9af45dfd/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 Ca(SmS2)2 / I-42d (122) / materials id 36100](https://mdr.nims.go.jp/datasets/acf50a32-9f12-4b5f-9c75-751ded2dc805)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 = 336.295700     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 = 336.295700     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 Ca S Sm   1.0     8.3542097999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3542097999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3889588800000006 Ca S Sm   4  16   8Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8236511800000000  0.4249901600000000  0.5535930499999999   0.5750098400000000  0.6763488200000001  0.8035930500000000   0.8236511800000000  0.0750098400000000  0.6964069500000001   0.9249901600000000  0.6763488200000001  0.9464069500000000   0.9249901600000000  0.8236511800000000  0.3035930500000000   0.6763488200000001  0.4249901600000000  0.1964069500000000   0.5750098400000000  0.8236511800000000  0.4464069500000000   0.6763488200000001  0.0750098400000000  0.0535930500000000   0.3236511800000000  0.9249901600000000  0.0535930500000000   0.0750098400000000  0.1763488200000000  0.3035930500000000   0.3236511800000000  0.5750098400000000  0.1964069500000000   0.4249901600000000  0.1763488200000000  0.4464069500000000   0.4249901600000000  0.3236511800000000  0.8035930500000000   0.1763488200000000  0.9249901600000000  0.6964069500000001   0.0750098400000000  0.3236511800000000  0.9464069500000000   0.1763488200000000  0.5750098400000000  0.5535930499999999   0.2500000000000000  0.6279747000000000  0.8750000000000000   0.1279747000000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.3720253000000000  0.8750000000000000   0.8720253000000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.1279747000000000  0.3750000000000000   0.6279747000000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.8720253000000000  0.3750000000000000   0.3720253000000000  0.2500000000000000  0.1250000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2 0.000 0.000 0.000