# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1cb4042a-89d3-4a48-a114-d698b1959dfd/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 SrCa2I6 / P4_2/mnm (136) / materials id 755684](https://mdr.nims.go.jp/datasets/e2e2fd42-4980-4f60-8eb0-c7f07964651f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  96</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     7.4052183899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4052183899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1520849900000005 Sr Ca I   2   4  12Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3328830200000000   0.0000000000000000  0.0000000000000000  0.6671169800000001   0.5000000000000000  0.5000000000000000  0.1671169800000000   0.5000000000000000  0.5000000000000000  0.8328830200000000   0.2023284300000000  0.7976715700000000  0.1732809100000000   0.2023284300000000  0.7976715700000000  0.8267190900000000   0.1909489400000000  0.8090510600000000  0.5000000000000000   0.3090510600000000  0.3090510600000000  0.0000000000000000   0.2976715700000000  0.2976715700000000  0.3267190900000000   0.2976715700000000  0.2976715700000000  0.6732809100000000   0.7023284300000000  0.7023284300000000  0.3267190900000000   0.7023284300000000  0.7023284300000000  0.6732809100000000   0.6909489400000000  0.6909489400000000  0.0000000000000000   0.8090510600000000  0.1909489400000000  0.5000000000000000   0.7976715700000000  0.2023284300000000  0.1732809100000000   0.7976715700000000  0.2023284300000000  0.8267190900000000vasp-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     3     3     1 0.000 0.000 0.000