# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d27fdd8a-9e71-4ea3-89ee-ae0a5a30f118/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 Li2Sn(PO3)4 / P4/nbm (125) / materials id 26855](https://mdr.nims.go.jp/datasets/f0c55d32-6793-4cf4-8f9d-846d36939d10)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   6</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li O P Sn   1.0     9.7138997699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7138997699999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6257090700000001 Li O P Sn   4  24   8   2Direct   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.4249309400000000  0.7144237099999999  0.7641607600000000   0.5750690600000000  0.7144237099999999  0.2358392400000000   0.8931475300000000  0.6068524700000000  0.1591334700000000   0.1068524700000000  0.6068524700000000  0.8408665300000000   0.2855762900000000  0.5750690600000000  0.2358392400000000   0.7144237099999999  0.5750690600000000  0.7641607600000000   0.7144237099999999  0.4249309400000000  0.2358392400000000   0.2855762900000000  0.4249309400000000  0.7641607600000000   0.1068524700000000  0.3931475300000000  0.1591334700000000   0.8931475300000000  0.3931475300000000  0.8408665300000000   0.5750690600000000  0.2855762900000000  0.7641607600000000   0.4249309400000000  0.2855762900000000  0.2358392400000000   0.0750690600000000  0.2144237100000000  0.7641607600000000   0.9249309400000000  0.2144237100000000  0.2358392400000000   0.6068524700000000  0.1068524700000000  0.1591334700000000   0.3931475300000000  0.1068524700000000  0.8408665300000000   0.2144237100000000  0.0750690600000000  0.2358392400000000   0.7855762900000001  0.0750690600000000  0.7641607600000000   0.2144237100000000  0.9249309400000000  0.7641607600000000   0.7855762900000001  0.9249309400000000  0.2358392400000000   0.3931475300000000  0.8931475300000000  0.1591334700000000   0.6068524700000000  0.8931475300000000  0.8408665300000000   0.9249309400000000  0.7855762900000001  0.7641607600000000   0.0750690600000000  0.7855762900000001  0.2358392400000000   0.0000000000000000  0.7114451900000001  0.0000000000000000   0.2114451900000000  0.5000000000000000  0.0000000000000000   0.7885548099999999  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2885548100000000  0.0000000000000000   0.5000000000000000  0.2114451900000000  0.0000000000000000   0.7114451900000001  0.0000000000000000  0.0000000000000000   0.2885548100000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7885548099999999  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4 0.000 0.000 0.000