# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/822086c9-2776-4833-8e9a-dee4cb764b43/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 Ca3SnH2 / Cmcm (63) / materials id 984605](https://mdr.nims.go.jp/datasets/5940a37e-2961-472c-a99a-44672ad341fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 325.000000     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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 Ca Sn H   1.0     8.7006934299999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1325897200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2055704199999999 Ca Sn H  12   4   8Direct   0.5000000000000000  0.3897037500000000  0.2500000000000000   0.2973988400000000  0.1109103100000000  0.2500000000000000   0.2973988400000000  0.8890896900000000  0.7500000000000000   0.7026011599999999  0.1109103100000000  0.2500000000000000   0.7026011599999999  0.8890896900000000  0.7500000000000000   0.5000000000000000  0.6102962500000000  0.7500000000000000   0.0000000000000000  0.8897037500000000  0.2500000000000000   0.7973988400000001  0.6109103100000000  0.2500000000000000   0.7973988400000001  0.3890896900000000  0.7500000000000000   0.2026011600000000  0.6109103100000000  0.2500000000000000   0.2026011600000000  0.3890896900000000  0.7500000000000000   0.0000000000000000  0.1102962500000000  0.7500000000000000   0.5000000000000000  0.1905898100000000  0.7500000000000000   0.5000000000000000  0.8094101900000000  0.2500000000000000   0.0000000000000000  0.6905898100000001  0.7500000000000000   0.0000000000000000  0.3094101900000000  0.2500000000000000   0.1509787500000000  0.0000000000000000  0.5000000000000000   0.1509787500000000  0.0000000000000000  0.0000000000000000   0.8490212500000001  0.0000000000000000  0.5000000000000000   0.8490212500000001  0.0000000000000000  0.0000000000000000   0.6509787499999999  0.5000000000000000  0.5000000000000000   0.6509787499999999  0.5000000000000000  0.0000000000000000   0.3490212500000000  0.5000000000000000  0.5000000000000000   0.3490212500000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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     2     4 0.000 0.000 0.000