# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9ef9f27-e075-4aa0-80ee-b2bdcee15a7c/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 LiP(HO2)2 / Pna2_1 (33) / materials id 24610](https://mdr.nims.go.jp/datasets/da2b082b-4be8-4be5-bcd6-52a508159365)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <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>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 H Li O P   1.0     6.2683721200000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5419503499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8243255200000004 H Li O P   8   4  16   4Direct   0.0191762700000000  0.1371442300000000  0.3771100200000000   0.9808237300000000  0.8628557700000000  0.8771100200000000   0.4808237300000000  0.6371442300000000  0.8771100200000000   0.5191762700000000  0.3628557700000000  0.3771100200000000   0.9911780700000000  0.6273075200000000  0.0622414800000000   0.0088219300000000  0.3726924800000000  0.5622414800000000   0.4911780700000000  0.8726924800000000  0.0622414800000000   0.5088219300000000  0.1273075200000000  0.5622414800000000   0.0185179100000000  0.7192703400000000  0.5071724300000000   0.5185179100000000  0.7807296600000000  0.5071724300000000   0.4814820900000000  0.2192703400000000  0.0071724300000000   0.9814820900000000  0.2807296600000000  0.0071724300000000   0.7193419700000000  0.3142193300000000  0.8599089200000000   0.0766630600000000  0.5145093500000000  0.0988102700000000   0.9288073700000000  0.1002815300000000  0.2067450000000000   0.0711926300000000  0.8997184700000000  0.7067450000000000   0.9233369400000000  0.4854906500000000  0.5988102700000000   0.5711926300000000  0.6002815300000000  0.7067450000000000   0.5766630600000000  0.9854906500000000  0.0988102700000000   0.4233369400000000  0.0145093500000000  0.5988102700000000   0.5912946600000000  0.3101687200000000  0.5142347600000000   0.4087053400000000  0.6898312799999999  0.0142347600000000   0.9087053400000000  0.8101687200000001  0.0142347600000000   0.0912946600000000  0.1898312800000000  0.5142347600000000   0.7806580300000000  0.8142193300000000  0.3599089200000000   0.2806580300000000  0.6857806700000000  0.3599089200000000   0.4288073700000000  0.3997184700000000  0.2067450000000000   0.2193419700000000  0.1857806700000000  0.8599089200000000   0.1954488500000000  0.0722156100000000  0.6793471300000000   0.8045511500000000  0.9277843900000000  0.1793471300000000   0.3045511500000000  0.5722156100000000  0.1793471300000000   0.6954488500000000  0.4277843900000000  0.6793471300000000vasp-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     3     3 0.000 0.000 0.000