# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dbfb8547-2023-44ac-8572-289e4fb61a96/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 SmSnF7 / P2_1/c (14) / materials id 17418](https://mdr.nims.go.jp/datasets/83dc3a1c-42da-4a5c-8de4-76990050046d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 112</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  16</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 F Sn Sm   1.0     9.0352443800000000    0.0000000000000000   -0.0114253100000000     0.0000000000000000    5.6518944600000003    0.0000000000000000    -5.6703665900000004    0.0000000000000000   10.7444112500000006 F Sn Sm  28   4   4Direct   0.7826641300000000  0.0486129100000000  0.4555019700000000   0.2173358700000000  0.5486129100000000  0.0444980300000000   0.2173358700000000  0.9513870900000000  0.5444980300000000   0.7826641300000000  0.4513870900000000  0.9555019700000000   0.7903268000000000  0.9518800600000000  0.9178624200000000   0.2096732000000000  0.4518800600000000  0.5821375799999999   0.2096732000000000  0.0481199400000000  0.0821375800000000   0.7903268000000000  0.5481199400000001  0.4178624200000000   0.9809352600000000  0.2684967700000000  0.8599678800000000   0.0190647400000000  0.7684967700000001  0.6400321200000000   0.0190647400000000  0.7315032299999999  0.1400321200000000   0.9809352600000000  0.2315032300000000  0.3599678800000000   0.4748447900000000  0.2600696300000000  0.0542237100000000   0.5251552100000000  0.7600696300000001  0.4457762900000000   0.5251552100000000  0.7399303699999999  0.9457762900000000   0.4748447900000000  0.2399303700000000  0.5542237100000000   0.7560747800000001  0.9540735600000000  0.6715215200000000   0.2439252200000000  0.4540735600000000  0.8284784800000000   0.2439252200000000  0.0459264400000000  0.3284784800000000   0.7560747800000001  0.5459264400000000  0.1715215200000000   0.2297634900000000  0.9759546000000000  0.8597095900000000   0.7702365100000000  0.4759546000000000  0.6402904100000000   0.7702365100000000  0.0240454000000000  0.1402904100000000   0.2297634900000000  0.5240454000000000  0.3597095900000000   0.5329383500000000  0.9132942300000000  0.2330459100000000   0.4670616500000000  0.4132942300000000  0.2669540900000000   0.4670616500000000  0.0867057700000000  0.7669540900000000   0.5329383500000000  0.5867057700000000  0.7330459100000000   0.7723704000000000  0.7554674600000000  0.5425217200000000   0.2276296000000000  0.2554674600000000  0.9574782800000000   0.2276296000000000  0.2445325400000000  0.4574782800000000   0.7723704000000000  0.7445325400000000  0.0425217200000000   0.6875081500000000  0.2418094700000000  0.2653308600000000   0.3124918500000000  0.7418094700000000  0.2346691400000000   0.3124918500000000  0.7581905300000000  0.7346691400000001   0.6875081500000000  0.2581905300000000  0.7653308599999999vasp-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     3     2 0.000 0.000 0.000