# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/39923674-3300-4294-824e-082575b4b8a8/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 LaSnF7 / P2_1/c (14) / materials id 18566](https://mdr.nims.go.jp/datasets/f45d41ef-3dfe-4496-9901-c740f21ca6e8)

## 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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 Sn La   1.0     9.2794668399999996    0.0000000000000000   -0.0166466000000000     0.0000000000000000    5.7734307999999999    0.0000000000000000    -5.8469698499999998    0.0000000000000000   11.0087075500000005 F Sn La  28   4   4Direct   0.7847551699999999  0.0405485300000000  0.4571940600000000   0.2152448300000000  0.5405485300000000  0.0428059400000000   0.2152448300000000  0.9594514700000000  0.5428059400000000   0.7847551699999999  0.4594514700000000  0.9571940600000000   0.7891232100000000  0.9469454000000000  0.9199838300000001   0.2108767900000000  0.4469454000000000  0.5800161699999999   0.2108767900000000  0.0530546000000000  0.0800161700000000   0.7891232100000000  0.5530546000000001  0.4199838300000000   0.9858414500000000  0.2653703400000000  0.8612839800000001   0.0141585500000000  0.7653703400000000  0.6387160199999999   0.0141585500000000  0.7346296600000000  0.1387160200000000   0.9858414500000000  0.2346296600000000  0.3612839800000000   0.4681790400000000  0.2608184600000000  0.0524352600000000   0.5318209600000000  0.7608184600000000  0.4475647400000000   0.5318209600000000  0.7391815400000000  0.9475647400000000   0.4681790400000000  0.2391815400000000  0.5524352600000000   0.7574381299999999  0.9508145099999999  0.6680281100000001   0.2425618700000000  0.4508145100000000  0.8319718899999999   0.2425618700000000  0.0491854900000000  0.3319718900000000   0.7574381299999999  0.5491854900000002  0.1680281100000000   0.2310949500000000  0.9800292400000000  0.8637866100000000   0.7689050500000000  0.4800292400000000  0.6362133900000000   0.7689050500000000  0.0199707600000000  0.1362133900000000   0.2310949500000000  0.5199707600000000  0.3637866100000000   0.5341054900000000  0.9088753899999999  0.2327482100000000   0.4658945100000000  0.4088753900000000  0.2672517900000000   0.4658945100000000  0.0911246100000000  0.7672517900000000   0.5341054900000000  0.5911246100000001  0.7327482100000000   0.7731533300000000  0.7552702500000000  0.5424707799999999   0.2268466700000000  0.2552702500000000  0.9575292200000000   0.2268466700000000  0.2447297500000000  0.4575292200000000   0.7731533300000000  0.7447297500000001  0.0424707800000000   0.6888978299999999  0.2416603000000000  0.2650407700000000   0.3111021700000000  0.7416602999999999  0.2349592300000000   0.3111021700000000  0.7583397000000001  0.7349592300000001   0.6888978299999999  0.2583397000000000  0.7650407700000000vasp-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