# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/68a0ada8-d8b5-446a-adaf-743733dff090/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 Ba2ScCl7 / P2_1/c (14) / materials id 669476](https://mdr.nims.go.jp/datasets/93bb44b5-83a5-4324-98dc-5c04d6c0cd5f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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/POSCAR-unitcell Ba Sc Cl   1.0     6.9056818599999996    0.0000000000000000   -0.2128908800000000     0.0000000000000000   13.2432455900000008    0.0000000000000000    -1.5129457700000000    0.0000000000000000   12.2337921999999999 Ba Sc Cl   8   4  28Direct   0.2477411700000000  0.0801737400000000  0.8797631700000000   0.7447796600000001  0.3416687300000000  0.0033837100000000   0.2477411700000000  0.4198262600000000  0.3797631700000000   0.7447796600000001  0.1583312700000000  0.5033837100000000   0.7522588299999999  0.5801737400000000  0.6202368300000001   0.7522588299999999  0.9198262600000000  0.1202368300000000   0.2552203400000000  0.6583312700000000  0.9966162900000000   0.2552203400000000  0.8416687300000000  0.4966162900000000   0.8049556099999999  0.6289092300000000  0.2018924900000000   0.8049556099999999  0.8710907700000000  0.7018924900000000   0.1950443900000000  0.1289092300000000  0.2981075100000000   0.1950443900000000  0.3710907700000000  0.7981075100000000   0.9494217000000000  0.2351159000000000  0.7472536900000000   0.0505783000000000  0.7351159000000000  0.7527463100000000   0.2080797900000000  0.1974477100000000  0.4882298500000000   0.4494476400000000  0.9985098400000000  0.3565916600000000   0.9467968500000000  0.4917410600000000  0.8529223800000000   0.7919202100000000  0.8025522899999999  0.5117701500000000   0.4494476400000000  0.5014901600000000  0.8565916600000000   0.4650753100000000  0.2577685500000000  0.7787118700000000   0.9494217000000000  0.2648841000000000  0.2472536900000000   0.4650753100000000  0.2422314500000000  0.2787118700000000   0.6233743300000000  0.3734438200000000  0.5324138100000000   0.5505523600000000  0.4985098400000000  0.1434083400000000   0.1315241500000000  0.0559475200000000  0.1154917700000000   0.0532031500000000  0.9917410600000000  0.6470776200000000   0.5505523600000000  0.0014901600000000  0.6434083400000000   0.1315241500000000  0.4440524800000000  0.6154917700000000   0.8684758500000000  0.5559475199999999  0.3845082300000000   0.6233743300000000  0.1265561800000000  0.0324138100000000   0.0532031500000000  0.5082589399999999  0.1470776200000000   0.7919202100000000  0.6974477100000001  0.0117701500000000   0.5349246900000000  0.7422314500000000  0.2212881300000000   0.3766256700000000  0.6265561800000000  0.4675861900000000   0.2080797900000000  0.3025522900000000  0.9882298500000000   0.8684758500000000  0.9440524800000000  0.8845082300000000   0.5349246900000000  0.7577685500000000  0.7212881300000000   0.9467968500000000  0.0082589400000000  0.3529223800000000   0.3766256700000000  0.8734438200000000  0.9675861900000000   0.0505783000000000  0.7648841000000000  0.2527463100000000vasp-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     1     2 0.000 0.000 0.000