# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e65f4efd-fcc1-46ec-8e67-441a68ac507b/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 Sr2ScF7 / P2_1/c (14) / materials id 14926](https://mdr.nims.go.jp/datasets/dfe8c787-e447-4439-84e7-7426e9a52a9a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 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 Sc Sr   1.0     5.4231878900000003    0.0000000000000000   -0.0054227500000000     0.0000000000000000   12.1368988699999996    0.0000000000000000    -0.0699276000000000    0.0000000000000000    8.2037057099999995 F Sc Sr  28   4   8Direct   0.2042974500000000  0.8622737600000000  0.5274618900000000   0.7957025500000000  0.3622737600000000  0.9725381100000000   0.7957025500000000  0.1377262400000000  0.4725381100000000   0.2042974500000000  0.6377262400000000  0.0274618900000000   0.0151878800000000  0.7452881400000000  0.3044953300000000   0.9848121200000000  0.2452881400000000  0.1955046700000000   0.9848121200000000  0.2547118600000000  0.6955046700000000   0.0151878800000000  0.7547118600000000  0.8044953300000000   0.7995560500000000  0.9618508900000000  0.7101580400000000   0.2004439500000000  0.4618508900000000  0.7898419600000000   0.2004439500000000  0.0381491100000000  0.2898419600000000   0.7995560500000000  0.5381491100000000  0.2101580400000000   0.4907950800000000  0.8949718000000000  0.0755334700000000   0.5092049199999999  0.3949718000000000  0.4244665300000000   0.5092049199999999  0.1050282000000000  0.9244665300000000   0.4907950800000000  0.6050282000000000  0.5755334700000000   0.4906524000000000  0.7698203400000000  0.7954902500000001   0.5093476000000000  0.2698203400000000  0.7045097499999999   0.5093476000000000  0.2301796600000000  0.2045097500000000   0.4906524000000000  0.7301796600000000  0.2954902500000000   0.6179058200000001  0.5740052200000000  0.8722104400000000   0.3820941800000000  0.0740052200000000  0.6277895600000001   0.3820941800000000  0.4259947800000000  0.1277895600000000   0.6179058200000001  0.9259947800000000  0.3722104400000000   0.0162497800000000  0.8952081600000000  0.0910443600000000   0.9837502200000000  0.3952081600000000  0.4089556400000000   0.9837502200000000  0.1047918400000000  0.9089556400000000   0.0162497800000000  0.6047918400000001  0.5910443599999999   0.2783308100000000  0.8741017400000000  0.2849910300000000   0.7216691900000001  0.3741017400000000  0.2150089700000000   0.7216691900000001  0.1258982600000000  0.7150089700000000   0.2783308100000000  0.6258982600000000  0.7849910300000000   0.7637427600000000  0.4384266300000000  0.6765293100000001   0.2362572400000000  0.9384266300000000  0.8234706899999999   0.2362572400000000  0.5615733700000001  0.3234706900000000   0.7637427600000000  0.0615733700000000  0.1765293100000000   0.7638713500000001  0.7796542399999999  0.5527495099999999   0.2361286500000000  0.2796542400000000  0.9472504899999999   0.2361286500000000  0.2203457600000000  0.4472504900000000   0.7638713500000001  0.7203457600000001  0.0527495100000000vasp-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     4     2     2 0.000 0.000 0.000