# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bba33d8c-a475-4cdb-9b34-c3840e85d0d1/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 CaLaI5 / Cmcm (63) / materials id 772082](https://mdr.nims.go.jp/datasets/ed6bab36-0db7-4bed-b6a0-5c4cfbb4a2cf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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>    <rc><c>  80</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 = 285.079600     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 = 285.079600     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 La I   1.0     4.4051001699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.4198148600000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.9918398500000016 Ca La I   4   4  20Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.4877508600000000  0.2500000000000000   0.5000000000000000  0.0122491400000000  0.7500000000000000   0.5000000000000000  0.9877508600000000  0.2500000000000000   0.0000000000000000  0.5122491400000000  0.7500000000000000   0.0000000000000000  0.1050753900000000  0.1495333000000000   0.0000000000000000  0.1050753900000000  0.3504667000000000   0.0000000000000000  0.3853760900000000  0.0764520300000000   0.0000000000000000  0.1671627200000000  0.7500000000000000   0.0000000000000000  0.3853760900000000  0.4235479700000000   0.5000000000000000  0.1146239100000000  0.5764520300000000   0.5000000000000000  0.1146239100000000  0.9235479700000000   0.5000000000000000  0.3328372800000000  0.2500000000000000   0.5000000000000000  0.3949246100000000  0.6495333000000000   0.5000000000000000  0.3949246100000000  0.8504667000000000   0.5000000000000000  0.6050753900000000  0.1495333000000000   0.5000000000000000  0.6050753900000000  0.3504667000000000   0.5000000000000000  0.8853760900000001  0.0764520300000000   0.5000000000000000  0.6671627200000000  0.7500000000000000   0.5000000000000000  0.8853760900000001  0.4235479700000000   0.0000000000000000  0.6146239099999999  0.5764520300000000   0.0000000000000000  0.6146239099999999  0.9235479700000000   0.0000000000000000  0.8328372800000000  0.2500000000000000   0.0000000000000000  0.8949246100000000  0.6495333000000000   0.0000000000000000  0.8949246100000000  0.8504667000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 285.079600     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     1     1 0.000 0.000 0.000