# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4894114f-d873-43cc-87c8-e5458508ca94/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 Sr2CaI6 / P321 (150) / materials id 756238](https://mdr.nims.go.jp/datasets/d8f775c8-e60c-4cdd-9a56-40ff67e3cc87)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  36</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Ca I   1.0    13.6859246700000003    0.0000000000000000    0.0000000000000000    -6.8429623399999997   11.8523584500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2661326900000001 Sr Ca I   6   3  18Direct   0.3507697600000000  0.0000000000000000  0.0000000000000000   0.6845581800000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3507697600000000  0.0000000000000000   0.3154418200000000  0.3154418200000000  0.5000000000000000   0.0000000000000000  0.6845581800000000  0.5000000000000000   0.6492302400000001  0.6492302400000001  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.4983661500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5016338499999999   0.2133828400000000  0.0912313000000000  0.7556076200000000   0.4538158100000000  0.2289204200000000  0.2504982500000000   0.5763897400000000  0.1210896200000000  0.7460032700000000   0.5446998700000000  0.4236102600000000  0.7460032700000000   0.7710795800000000  0.2248953900000000  0.2504982500000000   0.9087687000000000  0.1221515500000000  0.7556076200000000   0.7751046100000000  0.5461841900000000  0.2504982500000000   0.0912313000000000  0.2133828400000000  0.2443923800000000   0.8789103800000000  0.4553001300000000  0.7460032700000000   0.8778484500000000  0.7866171600000000  0.7556076200000000   0.2289204200000000  0.4538158100000000  0.7495017500000001   0.1210896200000000  0.5763897400000000  0.2539967300000000   0.4236102600000000  0.5446998700000000  0.2539967300000000   0.2248953900000000  0.7710795800000000  0.7495017500000001   0.1221515500000000  0.9087687000000000  0.2443923800000000   0.5461841900000000  0.7751046100000000  0.7495017500000001   0.4553001300000000  0.8789103800000000  0.2539967300000000   0.7866171600000000  0.8778484500000000  0.2443923800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     2     3 0.000 0.000 0.000