# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bcd646fa-1a7c-4444-8184-fef32c7c5226/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 SmInO3 / Pnma (62) / materials id 752437](https://mdr.nims.go.jp/datasets/c83aac64-7afb-41e7-81e7-fd46a70ccfcf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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 In O   1.0     5.8883889299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1219128099999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5540727900000002 Sm In O   4   4  12Direct   0.0658998600000000  0.7500000000000000  0.9771707900000000   0.4341001400000000  0.2500000000000000  0.4771707900000000   0.5658998600000000  0.7500000000000000  0.5228292100000000   0.9341001400000000  0.2500000000000000  0.0228292100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0597309300000000  0.2500000000000000  0.6348167499999999   0.1932207300000000  0.0697835700000000  0.1893077400000000   0.1932207300000000  0.4302164300000000  0.1893077400000000   0.3067792700000000  0.9302164300000000  0.6893077400000001   0.3067792700000000  0.5697835700000000  0.6893077400000001   0.4402690700000000  0.7500000000000000  0.1348167500000000   0.5597309300000000  0.2500000000000000  0.8651832500000000   0.6932207300000000  0.4302164300000000  0.3106922600000000   0.6932207300000000  0.0697835700000000  0.3106922600000000   0.8067792700000000  0.5697835700000000  0.8106922599999999   0.8067792700000000  0.9302164300000000  0.8106922599999999   0.9402690700000000  0.7500000000000000  0.3651832500000000vasp-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     3     2     4 0.000 0.000 0.000