# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ffafebee-4601-410d-9ab3-fbead538a709/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 Sr2LaCl7 / P2_1/m (11) / materials id 768633](https://mdr.nims.go.jp/datasets/aa4144ca-1b8d-4d6e-90f4-068c7c1e69b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 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>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 La Cl   1.0     7.7540695299999998    0.0000000000000000   -0.0789617500000000     0.0000000000000000   10.3396410400000001    0.0000000000000000    -2.9843428699999999    0.0000000000000000    7.8630433200000001 Sr La Cl   4   2  14Direct   0.7755913999999999  0.9758938700000001  0.7321778999999999   0.7755913999999999  0.5241061299999998  0.7321778999999999   0.2244086000000000  0.4758938700000000  0.2678221000000000   0.2244086000000000  0.0241061300000000  0.2678221000000000   0.2726998200000000  0.7500000000000000  0.7177822400000000   0.7273001800000001  0.2500000000000000  0.2822177600000000   0.8858547400000000  0.7500000000000000  0.5762122300000000   0.6229993200000000  0.0033218700000000  0.3574836000000000   0.6229993200000000  0.4966781300000000  0.3574836000000000   0.1675390100000000  0.9237125600000000  0.9302490200000000   0.1675390100000000  0.5762874400000000  0.9302490200000000   0.8022751400000000  0.2500000000000000  0.6415521700000000   0.3395785600000000  0.2500000000000000  0.1184327300000000   0.6604214400000000  0.7500000000000000  0.8815672700000000   0.1977248600000000  0.7500000000000000  0.3584478300000000   0.8324609900000000  0.4237125600000000  0.0697509800000000   0.8324609900000000  0.0762874400000000  0.0697509800000000   0.3770006800000000  0.5033218699999999  0.6425164000000000   0.3770006800000000  0.9966781300000001  0.6425164000000000   0.1141452600000000  0.2500000000000000  0.4237877700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     3 0.000 0.000 0.000