# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de608427-f06e-4d38-aa81-b225983326aa/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 Li2P2PdO7 / Imma (74) / materials id 616572](https://mdr.nims.go.jp/datasets/d5377527-af46-4abc-9171-514b555dd2e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 P Pd O   1.0     6.3473231999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0444264000000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2130078199999996 Li P Pd O   8   8   4  28Direct   0.2500000000000000  0.9785838400000000  0.2500000000000000   0.7500000000000000  0.0214161600000000  0.7500000000000000   0.7500000000000000  0.9785838400000000  0.2500000000000000   0.2500000000000000  0.0214161600000000  0.7500000000000000   0.7500000000000000  0.4785838400000000  0.7500000000000000   0.2500000000000000  0.5214161600000000  0.2500000000000000   0.2500000000000000  0.4785838400000000  0.7500000000000000   0.7500000000000000  0.5214161600000000  0.2500000000000000   0.0000000000000000  0.8599209300000000  0.5517544400000001   0.5000000000000000  0.1400790700000000  0.0517544400000000   0.0000000000000000  0.1400790700000000  0.4482455600000000   0.5000000000000000  0.8599209300000000  0.9482455600000000   0.5000000000000000  0.3599209300000000  0.0517544400000000   0.0000000000000000  0.6400790700000001  0.5517544400000001   0.5000000000000000  0.6400790700000001  0.9482455600000000   0.0000000000000000  0.3599209300000000  0.4482455600000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7963225400000000  0.8643690900000001  0.4330778900000000   0.2963225400000000  0.1356309100000000  0.9330778900000000   0.2963225400000000  0.8643690900000001  0.0669221100000000   0.5000000000000000  0.7500000000000000  0.8460707700000000   0.5000000000000000  0.2500000000000000  0.1539292300000000   0.0000000000000000  0.0580359700000000  0.3019725500000000   0.7963225400000000  0.1356309100000000  0.5669221099999999   0.2036774600000000  0.8643690900000001  0.4330778900000000   0.0000000000000000  0.9419640300000000  0.6980274500000000   0.7036774600000000  0.8643690900000001  0.0669221100000000   0.5000000000000000  0.0580359700000000  0.1980274500000000   0.7036774600000000  0.1356309100000000  0.9330778900000000   0.5000000000000000  0.9419640300000000  0.8019725500000000   0.2036774600000000  0.1356309100000000  0.5669221099999999   0.2963225400000000  0.3643690900000000  0.9330778900000000   0.7963225400000000  0.6356309099999999  0.4330778900000000   0.7963225400000000  0.3643690900000000  0.5669221099999999   0.0000000000000000  0.2500000000000000  0.3460707700000000   0.0000000000000000  0.7500000000000000  0.6539292299999999   0.5000000000000000  0.5580359699999999  0.8019725500000000   0.2963225400000000  0.6356309099999999  0.0669221100000000   0.7036774600000000  0.3643690900000000  0.9330778900000000   0.5000000000000000  0.4419640300000000  0.1980274500000000   0.2036774600000000  0.3643690900000000  0.5669221099999999   0.0000000000000000  0.5580359699999999  0.6980274500000000   0.2036774600000000  0.6356309099999999  0.4330778900000000   0.0000000000000000  0.4419640300000000  0.3019725500000000   0.7036774600000000  0.6356309099999999  0.0669221100000000vasp-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     3     2     3 0.000 0.000 0.000