# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ef29c81-8b78-4770-a510-1a1830d0155e/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 SrSm2O4 / Pnma (62) / materials id 754414](https://mdr.nims.go.jp/datasets/1060fb41-6e52-4445-9158-c8e051a4e3a7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Sr Sm O   1.0    10.0201537500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.5024163599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0682154300000004 Sr Sm O   4   8  16Direct   0.2537068700000000  0.7500000000000000  0.6487605900000000   0.2462931300000000  0.2500000000000000  0.1487605900000000   0.7537068700000000  0.7500000000000000  0.8512394100000000   0.7462931300000000  0.2500000000000000  0.3512394100000000   0.0911015000000000  0.7500000000000000  0.8913514900000000   0.0692110500000000  0.7500000000000000  0.3849764900000000   0.4307889500000000  0.2500000000000000  0.8849764900000000   0.4088985000000000  0.2500000000000000  0.3913514900000000   0.5911014999999999  0.7500000000000000  0.6086485100000000   0.5692110500000001  0.7500000000000000  0.1150235100000000   0.9307889499999999  0.2500000000000000  0.6150235100000000   0.9088985000000001  0.2500000000000000  0.1086485100000000   0.0006634500000000  0.2500000000000000  0.2839969300000000   0.0677523300000000  0.7500000000000000  0.0819973100000000   0.1370103300000000  0.2500000000000000  0.5141523000000000   0.2193585600000000  0.2500000000000000  0.8149559900000000   0.2806414400000000  0.7500000000000000  0.3149559900000000   0.3629896700000000  0.7500000000000000  0.0141523000000000   0.4322476700000000  0.2500000000000000  0.5819973100000000   0.4993365500000000  0.7500000000000000  0.7839969300000000   0.5006634500000000  0.2500000000000000  0.2160030700000000   0.5677523300000000  0.7500000000000000  0.4180026900000000   0.6370103300000001  0.2500000000000000  0.9858477000000000   0.7193585600000000  0.2500000000000000  0.6850440099999999   0.7806414400000000  0.7500000000000000  0.1850440100000000   0.8629896699999999  0.7500000000000000  0.4858477000000000   0.9322476700000000  0.2500000000000000  0.9180026900000000   0.9993365500000000  0.7500000000000000  0.7160030700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     6     2 0.000 0.000 0.000