# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/88080f92-f40b-4c80-af9d-a25f304652f5/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 YSnF7 / P2_1/c (14) / materials id 18183](https://mdr.nims.go.jp/datasets/345230c8-1829-43d7-b100-ecc6e5df01c2)

## 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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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>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 Y Sn   1.0     8.8639126000000008    0.0000000000000000   -0.0087171200000000     0.0000000000000000    5.5781641300000002    0.0000000000000000    -5.5222971100000002    0.0000000000000000   10.5955472000000004 F Y Sn  28   4   4Direct   0.2919636700000000  0.5458438799999998  0.9173996900000000   0.7080363300000000  0.0458438800000000  0.5826003100000000   0.7080363300000000  0.4541561200000000  0.0826003100000000   0.2919636700000000  0.9541561200000001  0.4173996900000000   0.7202579200000000  0.5552169400000000  0.5454293700000000   0.2797420800000000  0.0552169400000000  0.9545706300000000   0.2797420800000000  0.4447830600000000  0.4545706300000000   0.7202579200000000  0.9447830600000000  0.0454293700000000   0.4777170700000000  0.2275997600000000  0.8591921499999999   0.5222829300000000  0.7275997599999999  0.6408078500000001   0.5222829300000000  0.7724002400000000  0.1408078500000000   0.4777170700000000  0.2724002400000000  0.3591921500000000   0.9790567000000000  0.2415931900000000  0.0544199700000000   0.0209433000000000  0.7415931900000000  0.4455800300000000   0.0209433000000000  0.7584068100000000  0.9455800300000000   0.9790567000000000  0.2584068100000000  0.5544199700000000   0.2713294600000000  0.0242004600000000  0.6443962700000000   0.7286705400000000  0.5242004600000000  0.8556037300000000   0.7286705400000000  0.9757995400000000  0.3556037300000000   0.2713294600000000  0.4757995400000000  0.1443962700000000   0.2551469100000000  0.9573951400000000  0.1744825400000000   0.7448530900000000  0.4573951400000000  0.3255174600000000   0.7448530900000000  0.0426048600000000  0.8255174600000000   0.2551469100000000  0.5426048600000000  0.6744825400000001   0.0306018400000000  0.5800974999999999  0.2344047700000000   0.9693981600000000  0.0800975000000000  0.2655952300000000   0.9693981600000000  0.4199025000000000  0.7655952300000000   0.0306018400000000  0.9199025000000000  0.7344047700000000   0.1861714800000000  0.2421141200000000  0.7656291300000000   0.8138285199999999  0.7421141200000000  0.7343708700000000   0.8138285199999999  0.7578858800000000  0.2343708700000000   0.1861714800000000  0.2578858800000000  0.2656291300000000   0.7281306700000000  0.2433921500000000  0.9569838600000000   0.2718693300000000  0.7433921500000000  0.5430161400000000   0.2718693300000000  0.7566078500000000  0.0430161400000000   0.7281306700000000  0.2566078500000000  0.4569838600000000vasp-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     4     2 0.000 0.000 0.000