# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8cfc0060-dd6f-4a59-b81f-050848326329/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 LiPPbO4 / Pna2_1 (33) / materials id 22694](https://mdr.nims.go.jp/datasets/fb5b5bf5-b64d-4b58-b623-d1b67bff5d45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_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 Pb   1.0     7.9084540099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.6263725800000017    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9478324300000001 Li O P Pb   8  32   8   8Direct   0.3246421100000000  0.3495485100000000  0.7005730299999999   0.6753578900000000  0.6504514900000000  0.2005730300000000   0.1753578900000000  0.8495485100000000  0.2005730300000000   0.8246421100000000  0.1504514900000000  0.7005730299999999   0.4880321900000000  0.9428328700000000  0.1982792100000000   0.5119678100000000  0.0571671300000000  0.6982792099999999   0.0119678100000000  0.4428328700000000  0.6982792099999999   0.9880321900000000  0.5571671300000001  0.1982792100000000   0.2476189900000000  0.3510168200000000  0.0828784300000000   0.7523810100000000  0.6489831800000000  0.5828784300000001   0.2523810100000000  0.8510168200000000  0.5828784300000001   0.7476189900000000  0.1489831800000000  0.0828784300000000   0.3978115000000000  0.4712577000000000  0.1093180500000000   0.6021885000000000  0.5287423000000000  0.6093180499999999   0.1021885000000000  0.9712577000000000  0.6093180499999999   0.8978115000000000  0.0287423000000000  0.1093180500000000   0.2351412900000000  0.2585911000000000  0.5798049700000000   0.7648587099999999  0.7414088999999999  0.0798049700000000   0.2648587100000000  0.7585911000000000  0.0798049700000000   0.7351412900000001  0.2414089000000000  0.5798049700000000   0.0563817300000000  0.1478521800000000  0.5572117999999999   0.9436182700000000  0.8521478200000000  0.0572118000000000   0.4436182700000000  0.6478521800000000  0.0572118000000000   0.5563817300000000  0.3521478200000000  0.5572117999999999   0.2035118700000000  0.1812500400000000  0.0009465900000000   0.7964881300000000  0.8187499600000000  0.5009465900000001   0.2964881300000000  0.6812500400000000  0.5009465900000001   0.7035118700000000  0.3187499600000000  0.0009465900000000   0.3737964900000000  0.1364164100000000  0.5979243000000001   0.6262035100000001  0.8635835900000000  0.0979243000000000   0.1262035100000000  0.6364164100000000  0.0979243000000000   0.8737964900000000  0.3635835900000000  0.5979243000000001   0.7212118500000000  0.0716588800000000  0.5058330599999998   0.2787881500000000  0.9283411200000000  0.0058330600000000   0.7787881500000000  0.5716588800000000  0.0058330600000000   0.2212118500000000  0.4283411200000000  0.5058330599999998   0.5831539500000000  0.0319605500000000  0.0635511200000000   0.4168460500000000  0.9680394500000000  0.5635511200000001   0.9168460500000000  0.5319605500000000  0.5635511200000001   0.0831539500000000  0.4680394500000000  0.0635511200000000   0.2345152500000000  0.4287478600000000  0.1947152900000000   0.7654847499999999  0.5712521400000000  0.6947152900000000   0.2654847500000000  0.9287478600000000  0.6947152900000000   0.7345152500000001  0.0712521400000000  0.1947152900000000   0.7184109599999999  0.3197340500000000  0.6888764900000000   0.2815890400000000  0.6802659500000000  0.1888764900000000   0.7815890400000001  0.8197340500000000  0.1888764900000000   0.2184109600000000  0.1802659500000000  0.6888764900000000   0.5234901700000000  0.2315012300000000  0.2384273100000000   0.4765098300000000  0.7684987700000000  0.7384273100000001   0.9765098300000000  0.7315012300000000  0.7384273100000001   0.0234901700000000  0.2684987700000000  0.2384273100000000   0.6811193700000000  0.4468308600000000  0.2496602900000000   0.3188806300000000  0.5531691400000001  0.7496602900000000   0.8188806300000000  0.9468308600000001  0.7496602900000000   0.1811193700000000  0.0531691400000000  0.2496602900000000vasp-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     1     4 0.000 0.000 0.000