# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/40c8f037-586c-436f-b434-e201c649e098/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 Ba2LaCl7 / P2_1/c (14) / materials id 772955](https://mdr.nims.go.jp/datasets/c636b352-b1b8-43ca-9e4b-0252c55c2431)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>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/POSCAR-unitcell Ba La Cl   1.0     6.8394202799999997    0.0000000000000000   -0.0049850100000000     0.0000000000000000   15.6534652199999993    0.0000000000000000    -0.1706709600000000    0.0000000000000000   10.5927612900000003 Ba La Cl   8   4  28Direct   0.2649596400000000  0.7773855300000000  0.0547557900000000   0.2660295400000000  0.4377776400000000  0.1735783000000000   0.7339704600000000  0.9377776400000000  0.3264217000000000   0.7350403599999999  0.2773855300000000  0.4452442100000000   0.2649596400000000  0.7226144700000000  0.5547557900000000   0.2660295400000000  0.0622223600000000  0.6735783000000000   0.7339704600000000  0.5622223600000000  0.8264217000000000   0.7350403599999999  0.2226144700000000  0.9452442100000000   0.2187904500000000  0.1261246700000000  0.2122547700000000   0.7812095500000000  0.6261246700000000  0.2877452300000000   0.2187904500000000  0.3738753300000000  0.7122547699999999   0.7812095500000000  0.8738753300000000  0.7877452300000000   0.7202379000000000  0.8516603400000000  0.0461691900000000   0.0067306100000000  0.6020001900000000  0.0697074600000000   0.5068369200000000  0.6032850800000000  0.0820866000000000   0.8481886300000000  0.0704235400000000  0.1215682300000000   0.4955413800000000  0.2599015700000000  0.1902331900000000   0.9911673900000000  0.2759764800000000  0.1974192200000000   0.3029867500000000  0.9530085600000000  0.2087456100000000   0.6970132499999999  0.4530085600000000  0.2912543900000000   0.0088326100000000  0.7759764800000000  0.3025807800000000   0.5044586200000001  0.7599015700000000  0.3097668100000000   0.1518113700000000  0.5704235400000000  0.3784317700000000   0.4931630800000000  0.1032850800000000  0.4179134000000000   0.9932693900000000  0.1020001900000000  0.4302925400000000   0.2797621000000000  0.3516603400000000  0.4538308100000000   0.7202379000000000  0.6483396600000000  0.5461691900000001   0.0067306100000000  0.8979998100000000  0.5697074600000001   0.5068369200000000  0.8967149200000000  0.5820866000000000   0.8481886300000000  0.4295764600000000  0.6215682300000001   0.4955413800000000  0.2400984300000000  0.6902331900000001   0.9911673900000000  0.2240235200000000  0.6974192200000000   0.3029867500000000  0.5469914400000000  0.7087456100000000   0.6970132499999999  0.0469914400000000  0.7912543900000000   0.0088326100000000  0.7240235200000000  0.8025807800000000   0.5044586200000001  0.7400984300000000  0.8097668099999999   0.1518113700000000  0.9295764600000000  0.8784317699999999   0.4931630800000000  0.3967149200000000  0.9179134000000000   0.9932693900000000  0.3979998100000000  0.9302925399999999   0.2797621000000000  0.1483396600000000  0.9538308100000000vasp-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