# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70af34bb-40b0-4e00-b9d4-7edaca8b7c06/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 Sm10S19 / P4_2/n (86) / materials id 10534](https://mdr.nims.go.jp/datasets/dcf4378c-f413-4475-8bc4-adebafe3063e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  38</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  20</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/POSCAR-unitcell S Sm   1.0     8.7039225299999998   -0.0000000000000000   -0.0000000000000000     0.0000000000000000    8.7039225299999998   -0.0000000000000000     0.0000000000000000   -0.0000000000000000   15.8508464799999995 S Sm  38  20Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5591670300000000  0.2198195700000000  0.5009424499999999   0.2801804300000000  0.0591670300000000  0.0009424500000000   0.7198195700000001  0.9408329700000000  0.0009424500000000   0.4408329700000000  0.7801804300000000  0.5009424499999999   0.9408329700000000  0.2801804300000000  0.9990575500000000   0.2198195700000000  0.4408329700000000  0.4990575500000000   0.7801804300000000  0.5591670300000000  0.4990575500000000   0.0591670300000000  0.7198195700000001  0.9990575500000000   0.6372642600000000  0.1761032800000000  0.9997525400000000   0.3238967200000000  0.1372642600000000  0.4997525400000000   0.6761032800000000  0.8627357400000000  0.4997525400000000   0.3627357400000000  0.8238967200000000  0.9997525400000000   0.8627357400000000  0.3238967200000000  0.5002474600000000   0.1761032800000000  0.3627357400000000  0.0002474600000000   0.8238967200000000  0.6372642600000000  0.0002474600000000   0.1372642600000000  0.6761032800000000  0.5002474600000000   0.0000000000000000  0.5000000000000000  0.1847675200000000   0.0000000000000000  0.5000000000000000  0.6847675200000001   0.3023246700000000  0.6020380500000000  0.3122725800000000   0.8979619500000000  0.8023246700000000  0.8122725800000000   0.1020380500000000  0.1976753300000000  0.8122725800000000   0.6976753300000000  0.3979619500000000  0.3122725800000000   0.1976753300000000  0.8979619500000000  0.1877274200000000   0.6020380500000000  0.6976753300000000  0.6877274200000000   0.3979619500000000  0.3023246700000000  0.6877274200000000   0.8023246700000000  0.1020380500000000  0.1877274200000000   0.2996995900000000  0.5974448900000000  0.8231364800000001   0.9025551100000000  0.7996995900000000  0.3231364800000000   0.0974448900000000  0.2003004100000000  0.3231364800000000   0.7003004100000000  0.4025551100000000  0.8231364800000001   0.2003004100000000  0.9025551100000000  0.6768635199999999   0.5974448900000000  0.7003004100000000  0.1768635200000000   0.4025551100000000  0.2996995900000000  0.1768635200000000   0.7996995900000000  0.0974448900000000  0.6768635199999999   0.5000000000000000  0.0000000000000000  0.8152324800000000   0.5000000000000000  0.0000000000000000  0.3152324800000000   0.8051080600000000  0.1039844500000000  0.8539505500000000   0.3960155500000000  0.3051080600000000  0.3539505500000000   0.6039844500000000  0.6948919400000000  0.3539505500000000   0.1948919400000000  0.8960155500000000  0.8539505500000000   0.6948919400000000  0.3960155500000000  0.6460494500000000   0.1039844500000000  0.1948919400000000  0.1460494500000000   0.8960155500000000  0.8051080600000000  0.1460494500000000   0.3051080600000000  0.6039844500000000  0.6460494500000000   0.7909541900000000  0.0979455200000000  0.3719232700000000   0.4020544800000000  0.2909541900000000  0.8719232700000000   0.5979455200000000  0.7090458100000000  0.8719232700000000   0.2090458100000000  0.9020544800000000  0.3719232700000000   0.7090458100000000  0.4020544800000000  0.1280767300000000   0.0979455200000000  0.2090458100000000  0.6280767300000001   0.9020544800000000  0.7909541900000000  0.6280767300000001   0.2909541900000000  0.5979455200000000  0.1280767300000000   0.5000000000000000  0.0000000000000000  0.1345931200000000   0.5000000000000000  0.0000000000000000  0.6345931200000000   0.0000000000000000  0.5000000000000000  0.3654068800000000   0.0000000000000000  0.5000000000000000  0.8654068800000000vasp-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     1 0.000 0.000 0.000