# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db08b77e-9481-4e7e-bb17-1a3afed330ea/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 Cs3Sc2Cl9 / R-3c (167) / materials id 637194](https://mdr.nims.go.jp/datasets/69a3fd1a-79c7-47c3-ab3a-a7d3e95d68d9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  54</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 Cs Sc Cl   1.0    12.5788381900000008    0.0000000000000000    0.0000000000000000    -6.2894190900000000   10.8935934200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.0258597999999992 Cs Sc Cl  18  12  54Direct   0.6666666700000000  0.6720441100000000  0.5833333300000000   0.9946225600000000  0.6666666700000000  0.4166666700000000   0.0053774400000000  0.3333333300000000  0.5833333300000000   0.6720441100000000  0.0053774400000000  0.4166666700000000   0.3279558900000000  0.9946225600000000  0.5833333300000000   0.3333333300000000  0.3279558900000000  0.4166666700000000   0.3333333300000000  0.0053774400000000  0.9166666700000000   0.6612892200000000  0.0000000000000000  0.7500000000000000   0.6720441100000000  0.6666666700000000  0.9166666700000000   0.3387107800000000  0.3387107800000000  0.7500000000000000   0.9946225600000000  0.3279558900000000  0.9166666700000000   0.0000000000000000  0.6612892200000000  0.7500000000000000   0.0000000000000000  0.3387107800000000  0.2500000000000000   0.3279558900000000  0.3333333300000000  0.0833333300000000   0.3387107800000000  0.0000000000000000  0.2500000000000000   0.0053774400000000  0.6720441100000000  0.0833333300000000   0.6612892200000000  0.6612892200000000  0.2500000000000000   0.6666666700000000  0.9946225600000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.3465181000000000   0.0000000000000000  0.0000000000000000  0.8465180999999999   0.0000000000000000  0.0000000000000000  0.1534819000000000   0.0000000000000000  0.0000000000000000  0.6534819000000001   0.6666666700000000  0.3333333300000000  0.6798514400000000   0.6666666700000000  0.3333333300000000  0.1798514400000000   0.6666666700000000  0.3333333300000000  0.4868152300000000   0.6666666700000000  0.3333333300000000  0.9868152300000000   0.3333333300000000  0.6666666700000000  0.0131847700000000   0.3333333300000000  0.6666666700000000  0.5131847700000001   0.3333333300000000  0.6666666700000000  0.8201485600000000   0.3333333300000000  0.6666666700000000  0.3201485600000000   0.8476995500000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.8476995500000000  0.2500000000000000   0.8353885000000000  0.3364420900000000  0.4238393500000000   0.1656130700000000  0.9968912400000000  0.4094939800000000   0.9968912400000000  0.8312781700000000  0.5905060200000001   0.5010535899999999  0.1646115000000000  0.4238393500000000   0.1523004500000000  0.1523004500000000  0.2500000000000000   0.4989464100000000  0.8353885000000000  0.5761606500000001   0.6635579100000000  0.4989464100000000  0.4238393500000000   0.8476995500000000  0.8476995500000000  0.7500000000000000   0.1523004500000000  0.0000000000000000  0.7500000000000000   0.1646115000000000  0.6635579100000000  0.5761606500000001   0.0000000000000000  0.1523004500000000  0.7500000000000000   0.8343869300000000  0.0031087600000000  0.5905060200000001   0.3364420900000000  0.5010535899999999  0.5761606500000001   0.8312781700000000  0.8343869300000000  0.4094939800000000   0.0031087600000000  0.1687218300000000  0.4094939800000000   0.1687218300000000  0.1656130700000000  0.5905060200000001   0.5143662200000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.1810328900000000  0.5833333300000000   0.5020551700000000  0.6697754300000001  0.7571726800000000   0.8322797399999999  0.3302245700000000  0.7428273200000000   0.6635579100000000  0.1646115000000000  0.9238393499999999   0.1677202600000000  0.4979448300000000  0.7571726800000000   0.8189671100000000  0.4856337800000000  0.5833333300000000   0.1656130700000000  0.1687218300000000  0.9094939800000000   0.3302245700000000  0.8322797399999999  0.7571726800000000   0.5143662200000000  0.1810328900000000  0.0833333300000000   0.8189671100000000  0.3333333300000000  0.0833333300000000   0.8312781700000000  0.9968912400000000  0.9094939800000000   0.6666666700000000  0.4856337800000000  0.0833333300000000   0.5010535899999999  0.3364420900000000  0.9238393499999999   0.0031087600000000  0.8343869300000000  0.9094939800000000   0.4979448300000000  0.1677202600000000  0.7428273200000000   0.6697754300000001  0.5020551700000000  0.7428273200000000   0.8353885000000000  0.4989464100000000  0.9238393499999999   0.1810328900000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.5143662200000000  0.9166666700000000   0.1687218300000000  0.0031087600000000  0.0905060200000000   0.4989464100000000  0.6635579100000000  0.0761606500000000   0.3302245700000000  0.4979448300000000  0.2571726800000000   0.8343869300000000  0.8312781700000000  0.0905060200000000   0.4856337800000000  0.8189671100000000  0.9166666700000000   0.8322797399999999  0.5020551700000000  0.2428273200000000   0.9968912400000000  0.1656130700000000  0.0905060200000000   0.1810328900000000  0.5143662200000000  0.4166666700000000   0.4856337800000000  0.6666666700000000  0.4166666700000000   0.4979448300000000  0.3302245700000000  0.2428273200000000   0.3333333300000000  0.8189671100000000  0.4166666700000000   0.1677202600000000  0.6697754300000001  0.2571726800000000   0.6697754300000001  0.1677202600000000  0.2428273200000000   0.1646115000000000  0.5010535899999999  0.0761606500000000   0.3364420900000000  0.8353885000000000  0.0761606500000000   0.5020551700000000  0.8322797399999999  0.2571726800000000vasp-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     2     2     1 0.000 0.000 0.000