# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/77a61b48-69ee-471c-95ab-c2be57ca0a57/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 SmH2ClO2 / Pnma (62) / materials id 757145](https://mdr.nims.go.jp/datasets/4eda2410-6ef6-4d8f-951b-1985122b1d86)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 Sm H Cl O   1.0    12.4611623900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7124182100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2263598499999997 Sm H Cl O   4   8   4   8Direct   0.0601867500000000  0.7500000000000000  0.2484072400000000   0.4398132500000000  0.2500000000000000  0.7484072399999999   0.5601867500000000  0.7500000000000000  0.2515927600000000   0.9398132500000000  0.2500000000000000  0.7515927600000000   0.1183530900000000  0.7500000000000000  0.7011307900000000   0.1563411500000000  0.2500000000000000  0.9464575300000000   0.3436588500000000  0.7500000000000000  0.4464575300000000   0.3816469100000000  0.2500000000000000  0.2011307900000000   0.6183530900000000  0.7500000000000000  0.7988692100000000   0.6563411500000000  0.2500000000000000  0.5535424700000000   0.8436588500000000  0.7500000000000000  0.0535424700000000   0.8816469100000000  0.2500000000000000  0.2988692100000000   0.2221579700000000  0.2500000000000000  0.4029894400000000   0.2778420300000000  0.7500000000000000  0.9029894400000000   0.7221579700000000  0.2500000000000000  0.0970105600000000   0.7778420300000000  0.7500000000000000  0.5970105600000000   0.0469547000000000  0.7500000000000000  0.6325653300000000   0.0823204200000000  0.2500000000000000  0.0014604300000000   0.4176795800000000  0.7500000000000000  0.5014604300000001   0.4530453000000000  0.2500000000000000  0.1325653300000000   0.5469547000000000  0.7500000000000000  0.8674346700000000   0.5823204200000001  0.2500000000000000  0.4985395700000000   0.9176795799999999  0.7500000000000000  0.9985395700000000   0.9530453000000000  0.2500000000000000  0.3674346700000000vasp-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     5     3 0.000 0.000 0.000