# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/64f3b146-021e-4d38-adbd-eda68d0be6e8/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 La2SO6 / C2/c (15) / materials id 4078](https://mdr.nims.go.jp/datasets/d76fe746-b657-4740-a040-5c34d8ba9f44)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 O S La   1.0    14.3020188499999996    0.0000000000000000    0.0303255800000000     0.0000000000000000    4.2532598200000002    0.0000000000000000    -2.4498466500000000    0.0000000000000000    7.9441305399999997 O S La  24   4   8Direct   0.9102036900000000  0.1379208800000000  0.2064453500000000   0.5897963100000000  0.6379208800000000  0.2935546500000000   0.5897963100000000  0.3620791200000000  0.7935546500000000   0.9102036900000000  0.8620791200000000  0.7064453500000001   0.7528193900000000  0.9870351100000000  0.8764606600000000   0.7471806100000000  0.4870351100000000  0.6235393400000000   0.9989889300000000  0.2622170000000000  0.6040917900000000   0.7528193900000000  0.0129648900000000  0.3764606600000000   0.9989889300000000  0.7377830000000001  0.1040917900000000   0.7471806100000000  0.5129648900000000  0.1235393400000000   0.5010110700000000  0.7622170000000000  0.8959082100000000   0.5010110700000000  0.2377830000000000  0.3959082100000000   0.4102036900000000  0.6379208800000000  0.2064453500000000   0.0897963100000000  0.1379208800000000  0.2935546500000000   0.0897963100000000  0.8620791200000000  0.7935546500000000   0.4102036900000000  0.3620791200000000  0.7064453500000001   0.2528193900000000  0.4870351100000000  0.8764606600000000   0.2471806100000000  0.9870351100000000  0.6235393400000000   0.4989889300000000  0.7622170000000000  0.6040917900000000   0.2528193900000000  0.5129648900000000  0.3764606600000000   0.4989889300000000  0.2377830000000000  0.1040917900000000   0.2471806100000000  0.0129648900000000  0.1235393400000000   0.0010110700000000  0.2622170000000000  0.8959082100000000   0.0010110700000000  0.7377830000000001  0.3959082100000000   0.0000000000000000  0.0564004200000000  0.7500000000000000   0.0000000000000000  0.9435995800000000  0.2500000000000000   0.5000000000000000  0.5564004200000000  0.7500000000000000   0.5000000000000000  0.4435995800000000  0.2500000000000000   0.6672616400000000  0.0059781200000000  0.0836315100000000   0.8327383600000000  0.5059781200000000  0.4163684900000000   0.6672616400000000  0.9940218800000000  0.5836315100000000   0.8327383600000000  0.4940218800000000  0.9163684900000000   0.1672616400000000  0.5059781200000000  0.0836315100000000   0.3327383600000000  0.0059781200000000  0.4163684900000000   0.1672616400000000  0.4940218800000000  0.5836315100000000   0.3327383600000000  0.9940218800000000  0.9163684900000000vasp-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     1     5     2 0.000 0.000 0.000