# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6841306-fa4d-4029-96af-19260aa56b34/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 La2Si2O7 / P2_1/c (14) / materials id 5732](https://mdr.nims.go.jp/datasets/f4b25a0f-bc35-4bc1-abea-1469d76a44bc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</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 Si La   1.0     5.4329027700000001    0.0000000000000000   -0.0206427000000000     0.0000000000000000    8.7501747699999992    0.0000000000000000    -5.4456348999999999    0.0000000000000000   13.1408029899999992 O Si La  28   8   8Direct   0.9765675300000000  0.8270096900000000  0.3265100100000000   0.0234324700000000  0.3270096900000000  0.1734899900000000   0.0234324700000000  0.1729903100000000  0.6734899900000000   0.9765675300000000  0.6729903100000000  0.8265100100000000   0.7587284900000000  0.0848939400000000  0.2579749300000000   0.2412715100000000  0.5848939399999999  0.2420250700000000   0.2412715100000000  0.9151060600000001  0.7420250700000000   0.7587284900000000  0.4151060600000000  0.7579749300000000   0.2296924200000000  0.0290822600000000  0.2514568800000000   0.7703075800000000  0.5290822600000000  0.2485431200000000   0.7703075800000000  0.9709177400000000  0.7485431200000000   0.2296924200000000  0.4709177400000000  0.7514568800000000   0.4268247000000000  0.2619745100000000  0.5942770500000000   0.5731752999999999  0.7619745099999999  0.9057229500000000   0.5731752999999999  0.7380254900000001  0.4057229500000000   0.4268247000000000  0.2380254900000000  0.0942770500000000   0.2008290900000000  0.4218155500000000  0.9338408100000000   0.7991709100000000  0.9218155500000000  0.5661591900000000   0.7991709100000000  0.5781844500000000  0.0661591900000000   0.2008290900000000  0.0781844500000000  0.4338408100000000   0.9597456700000000  0.1534118400000000  0.9430482099999999   0.0402543300000000  0.6534118400000000  0.5569517900000001   0.0402543300000000  0.8465881600000000  0.0569517900000000   0.9597456700000000  0.3465881600000000  0.4430482100000000   0.4156924300000000  0.1441549400000000  0.9206815200000000   0.5843075700000000  0.6441549400000000  0.5793184800000000   0.5843075700000000  0.8558450600000000  0.0793184800000000   0.4156924300000000  0.3558450600000000  0.4206815200000000   0.0489397300000000  0.0056170100000000  0.3201258700000000   0.9510602700000000  0.5056170099999999  0.1798741300000000   0.9510602700000000  0.9943829900000000  0.6798741300000000   0.0489397300000000  0.4943829900000000  0.8201258700000000   0.2435837200000000  0.2547641600000000  0.4733645800000000   0.7564162800000001  0.7547641600000000  0.0266354200000000   0.7564162800000001  0.7452358400000000  0.5266354200000001   0.2435837200000000  0.2452358400000000  0.9733645800000000   0.1686940700000000  0.8931213800000000  0.9106830500000000   0.8313059300000000  0.3931213800000000  0.5893169500000000   0.8313059300000000  0.1068786200000000  0.0893169500000000   0.1686940700000000  0.6068786200000000  0.4106830500000000   0.4833839600000000  0.6902707600000000  0.7319825700000000   0.5166160400000002  0.1902707600000000  0.7680174300000000   0.5166160400000002  0.3097292400000000  0.2680174300000000   0.4833839600000000  0.8097292400000000  0.2319825700000000vasp-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     4     2     2 0.000 0.000 0.000