# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dda09694-c8ce-4921-929c-aafd9ebce4c0/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 Sr(Li2P)2 / R-3m (166) / materials id 570097](https://mdr.nims.go.jp/datasets/81bcc02b-8e58-4bdf-8748-d74570287c5d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Li P   1.0     4.2519022900000003    0.0000000000000000    0.0000000000000000    -2.1259511400000002    3.6822553899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.2399216499999994 Sr Li P   3  12   6Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.0971582800000000   0.0000000000000000  0.0000000000000000  0.1376720300000000   0.3333333300000000  0.6666666700000000  0.2361750500000000   0.6666666700000000  0.3333333300000000  0.1956613000000000   0.0000000000000000  0.0000000000000000  0.4304916100000000   0.6666666700000000  0.3333333300000000  0.4710053600000000   0.0000000000000000  0.0000000000000000  0.5695083900000000   0.3333333300000000  0.6666666700000000  0.5289946400000001   0.6666666700000000  0.3333333300000000  0.7638249500000001   0.3333333300000000  0.6666666700000000  0.8043387000000000   0.6666666700000000  0.3333333300000000  0.9028417200000000   0.0000000000000000  0.0000000000000000  0.8623279699999999   0.6666666700000000  0.3333333300000000  0.0871234000000000   0.0000000000000000  0.0000000000000000  0.2462099300000000   0.3333333300000000  0.6666666700000000  0.4204567400000000   0.6666666700000000  0.3333333300000000  0.5795432600000000   0.0000000000000000  0.0000000000000000  0.7537900700000000   0.3333333300000000  0.6666666700000000  0.9128766000000000vasp-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     5     5     1 0.000 0.000 0.000