# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/10292e63-5be8-4b52-9f4c-0f585a3f0d8e/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 CsLa(SO4)2 / P2_1/c (14) / materials id 560260](https://mdr.nims.go.jp/datasets/8bd98196-2d12-4884-abc6-b8d7fb45342c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 La S O   1.0     7.9069755900000001    0.0000000000000000   -0.0367781500000000     0.0000000000000000    5.5006833500000001    0.0000000000000000    -7.3857591500000002    0.0000000000000000   17.1094901099999994 Cs La S O   4   4   8  32Direct   0.9755063600000000  0.7310395500000000  0.1144121000000000   0.0244936400000000  0.2310395500000000  0.3855879000000000   0.0244936400000000  0.2689604500000000  0.8855879000000000   0.9755063600000000  0.7689604500000000  0.6144121000000000   0.5057059600000000  0.3144189100000000  0.6375997200000000   0.4942940400000000  0.8144189100000000  0.8624002800000000   0.5057059600000000  0.1855810900000000  0.1375997200000000   0.4942940400000000  0.6855810900000000  0.3624002800000000   0.7048042299999999  0.7339312900000000  0.2468744800000000   0.6500617700000000  0.2434689800000000  0.4779107600000000   0.3499382300000000  0.7434689800000001  0.0220892400000000   0.2951957700000000  0.2339312900000000  0.2531255200000000   0.2951957700000000  0.2660687100000000  0.7531255200000000   0.6500617700000000  0.2565310200000000  0.9779107600000000   0.7048042299999999  0.7660687100000000  0.7468744800000000   0.3499382300000000  0.7565310199999999  0.5220892400000000   0.2381338300000000  0.5618085500000001  0.5376910600000000   0.7807737299999999  0.7086627500000000  0.3333627500000000   0.3023070900000000  0.7810331300000000  0.4369958600000000   0.2648306800000000  0.4913610700000000  0.7894336100000000   0.2192262700000000  0.2086627500000000  0.1666372500000000   0.7880644500000000  0.9463794100000000  0.2239021500000000   0.2192262700000000  0.2913372500000000  0.6666372500000000   0.5464587800000000  0.6846863200000000  0.5647762800000000   0.3131690400000000  0.9934538700000000  0.5518166500000000   0.6976929100000000  0.2189668700000000  0.5630041400000000   0.7807737299999999  0.7913372500000000  0.8333627500000000   0.4535412200000000  0.1846863200000000  0.9352237200000000   0.5011019999999999  0.7857129700000001  0.2200114500000000   0.6976929100000000  0.2810331300000000  0.0630041400000000   0.2119355500000000  0.4463794100000000  0.2760978500000000   0.4988980000000000  0.2142870300000000  0.7799885500000000   0.6868309600000000  0.0065461300000000  0.4481833500000000   0.2381338300000000  0.9381914500000000  0.0376910600000000   0.2119355500000000  0.0536205900000000  0.7760978500000000   0.4535412200000000  0.3153136800000000  0.4352237200000000   0.7351693200000000  0.9913610700000000  0.7105663900000000   0.4988980000000000  0.2857129700000000  0.2799885500000000   0.5464587800000000  0.8153136800000000  0.0647762800000000   0.7618661700000000  0.4381914500000000  0.4623089400000000   0.5011019999999999  0.7142870299999999  0.7200114500000000   0.7351693200000000  0.5086389300000000  0.2105663900000000   0.6868309600000000  0.4934538700000000  0.9481833500000000   0.7618661700000000  0.0618085500000000  0.9623089400000000   0.3131690400000000  0.5065461300000000  0.0518166500000000   0.2648306800000000  0.0086389300000000  0.2894336100000000   0.7880644500000000  0.5536205900000000  0.7239021500000000   0.3023070900000000  0.7189668700000000  0.9369958600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     1 0.000 0.000 0.000