# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9097a688-2454-45bd-a0e4-6b96ba8c203f/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 BaSmC2O6F / R-3m (166) / materials id 15073](https://mdr.nims.go.jp/datasets/88fe70f9-465d-4f53-8641-c36d2b3fbab6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</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 = 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/POSCAR-unitcell C O F Ba Sm   1.0     4.9943060299999997    0.0000000000000000    0.0000000000000000    -2.4971530300000002    4.3251958999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   37.5445300599999996 C O F Ba Sm  12  36   6   6   6Direct   0.6666666700000000  0.3333333300000000  0.2077077100000000   0.0000000000000000  0.0000000000000000  0.1256256200000000   0.3333333300000000  0.6666666700000000  0.2731599300000000   0.3333333300000000  0.6666666700000000  0.0601734100000000   0.3333333300000000  0.6666666700000000  0.5410410500000000   0.6666666700000000  0.3333333300000000  0.4589589500000000   0.0000000000000000  0.0000000000000000  0.6064932599999999   0.0000000000000000  0.0000000000000000  0.3935067400000000   0.0000000000000000  0.0000000000000000  0.8743743800000000   0.3333333300000000  0.6666666700000000  0.7922922900000000   0.6666666700000000  0.3333333300000000  0.9398265900000000   0.6666666700000000  0.3333333300000000  0.7268400699999999   0.8507697500000000  0.1492302500000000  0.1265509500000000   0.2984605100000000  0.1492302500000000  0.1265509500000000   0.6311507599999999  0.8155753700000000  0.0611073100000000   0.1844246300000000  0.8155753700000000  0.0611073100000000   0.1844246300000000  0.3688492400000000  0.0611073100000000   0.4822420400000000  0.9644840900000000  0.2722260200000000   0.0355159100000000  0.5177579600000000  0.2722260200000000   0.4822420400000000  0.5177579600000000  0.2722260200000000   0.3682061600000000  0.1841030800000000  0.2067823800000000   0.8158969200000000  0.1841030800000000  0.2067823800000000   0.8158969200000000  0.6317938400000001  0.2067823800000000   0.8507697500000000  0.7015394900000000  0.1265509500000000   0.5174364100000000  0.4825635900000000  0.4598842900000000   0.9651271700000000  0.4825635900000000  0.4598842900000000   0.2978174200000000  0.1489087100000000  0.3944406500000000   0.8510912900000001  0.1489087100000000  0.3944406500000000   0.8510912900000001  0.7021825800000000  0.3944406500000000   0.1489087100000000  0.2978174200000000  0.6055593500000001   0.7021825800000000  0.8510912900000001  0.6055593500000001   0.1489087100000000  0.8510912900000001  0.6055593500000001   0.0348728300000000  0.5174364100000000  0.5401157100000000   0.4825635900000000  0.5174364100000000  0.5401157100000000   0.4825635900000000  0.9651271700000000  0.5401157100000000   0.5174364100000000  0.0348728300000000  0.4598842900000000   0.1841030800000000  0.8158969200000000  0.7932176200000001   0.6317938400000001  0.8158969200000000  0.7932176200000001   0.9644840900000000  0.4822420400000000  0.7277739800000000   0.5177579600000000  0.4822420400000000  0.7277739800000000   0.5177579600000000  0.0355159100000000  0.7277739800000000   0.8155753700000000  0.6311507599999999  0.9388926900000000   0.3688492400000000  0.1844246300000000  0.9388926900000000   0.8155753700000000  0.1844246300000000  0.9388926900000000   0.7015394900000000  0.8507697500000000  0.8734490500000001   0.1492302500000000  0.8507697500000000  0.8734490500000001   0.1492302500000000  0.2984605100000000  0.8734490500000001   0.1841030800000000  0.3682061600000000  0.7932176200000001   0.0000000000000000  0.0000000000000000  0.3151128600000000   0.6666666700000000  0.3333333300000000  0.0182204700000000   0.6666666700000000  0.3333333300000000  0.6484461900000000   0.3333333300000000  0.6666666700000000  0.3515538100000000   0.3333333300000000  0.6666666700000000  0.9817795300000000   0.0000000000000000  0.0000000000000000  0.6848871400000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.2550312600000000   0.6666666700000000  0.3333333300000000  0.0783020700000000   0.6666666700000000  0.3333333300000000  0.5883646000000000   0.3333333300000000  0.6666666700000000  0.4116354000000000   0.3333333300000000  0.6666666700000000  0.9216979300000000   0.0000000000000000  0.0000000000000000  0.7449687400000000vasp-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     5     5     1 0.000 0.000 0.000