# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2699bd44-83c4-4a9e-a94e-3adee4728f3d/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 LiPr2OsO6 / P2_1/c (14) / materials id 12449](https://mdr.nims.go.jp/datasets/44ab4f29-081a-49a3-b9ba-ad06af540184)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </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 Pr Os   1.0     5.4047391200000003    0.0000000000000000    0.0007044700000000     0.0000000000000000    5.7215828999999996    0.0000000000000000    -5.3375212899999998    0.0000000000000000    7.7081671299999996 Li O Pr Os   2  12   4   2Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7345463300000000  0.7132779600000000  0.5474380900000000   0.2654536700000000  0.2132779600000000  0.9525619100000000   0.3389192500000000  0.9802062800000000  0.2529560200000000   0.6610807500000000  0.4802062800000000  0.2470439800000000   0.2654536700000000  0.2867220400000000  0.4525619100000000   0.7345463300000000  0.7867220400000000  0.0474380900000000   0.1609413100000000  0.6937341299999999  0.9574924800000000   0.8390586900000000  0.1937341300000000  0.5425075200000000   0.8390586900000000  0.3062658700000000  0.0425075200000000   0.1609413100000000  0.8062658700000001  0.4574924800000000   0.3389192500000000  0.5197937200000000  0.7529560200000001   0.6610807500000000  0.0197937200000000  0.7470439799999999   0.2316665900000000  0.5679948200000000  0.2481843400000000   0.7683334100000000  0.0679948200000000  0.2518156600000000   0.7683334100000000  0.4320051800000000  0.7518156600000000   0.2316665900000000  0.9320051800000000  0.7481843400000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     4     3     3 0.000 0.000 0.000