# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba21716a-6dd5-49f3-aad7-1a3fd93d4dad/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 LiNd2OsO6 / P2_1/c (14) / materials id 12450](https://mdr.nims.go.jp/datasets/94476cfa-1b48-4b05-b79f-00be2d1fce28)

## 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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 Nd Os   1.0     5.3608485300000002    0.0000000000000000    0.0056196100000000     0.0000000000000000    5.7407451700000003    0.0000000000000000    -5.2739217299999996    0.0000000000000000    7.6515348300000001 Li O Nd Os   2  12   4   2Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7319917200000000  0.7112224500000000  0.5501990299999999   0.2680082800000000  0.2112224500000000  0.9498009700000000   0.2680082800000000  0.2887775500000000  0.4498009700000000   0.7319917200000000  0.7887775500000000  0.0501990300000000   0.3447091000000000  0.9765878500000000  0.2523489500000000   0.6552909000000000  0.4765878500000000  0.2476510500000000   0.1543316700000000  0.6905146900000000  0.9548093000000000   0.8456683300000000  0.1905146900000000  0.5451907000000000   0.8456683300000000  0.3094853100000000  0.0451907000000000   0.1543316700000000  0.8094853100000000  0.4548093000000000   0.3447091000000000  0.5234121500000000  0.7523489500000000   0.6552909000000000  0.0234121500000000  0.7476510500000000   0.2291831200000000  0.9266967800000000  0.7478839600000000   0.7708168800000000  0.4266967800000000  0.7521160400000000   0.2291831200000000  0.5733032200000000  0.2478839600000000   0.7708168800000000  0.0733032200000000  0.2521160400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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