# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/52fa58fa-122e-4ebb-9536-575b35d7a2d4/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 Li2ZrF6 / P2_1/c (14) / materials id 542219](https://mdr.nims.go.jp/datasets/e684c5df-58d5-464a-9a29-0a6d65eebb8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 Zr F Li   1.0     7.3945419200000000    0.0000000000000000   -0.0071208200000000     0.0000000000000000    4.9263151100000000    0.0000000000000000    -3.2066277500000000    0.0000000000000000   10.4363646499999998 Zr F Li   4  24   8Direct   0.7461052600000000  0.5142927900000001  0.9986896600000000   0.2538947400000000  0.0142927900000000  0.5013103400000001   0.2538947400000000  0.4857072100000000  0.0013103400000000   0.7461052600000000  0.9857072099999999  0.4986896600000000   0.5454140900000000  0.1856395900000000  0.5730772600000000   0.4545859100000000  0.6856395900000001  0.9269227400000000   0.4545859100000000  0.8143604100000000  0.4269227400000000   0.5454140900000000  0.3143604100000000  0.0730772600000000   0.8981574300000000  0.3641139300000000  0.1751237000000000   0.1018425700000000  0.8641139300000000  0.3248763000000000   0.1018425700000000  0.6358860700000000  0.8248763000000000   0.8981574300000000  0.1358860700000000  0.6751237000000000   0.9564877899999999  0.2263965100000000  0.4566021400000000   0.0435122100000000  0.7263965100000001  0.0433978600000000   0.0435122100000000  0.7736034899999999  0.5433978600000000   0.9564877899999999  0.2736034900000000  0.9566021400000000   0.6024366500000000  0.2252243000000000  0.3459249500000000   0.3975633500000000  0.7252243000000000  0.1540750500000000   0.3975633500000000  0.7747757000000000  0.6540750500000000   0.6024366500000000  0.2747757000000000  0.8459249500000000   0.7525509100000000  0.6411563100000000  0.5999706800000000   0.2474490900000000  0.1411563100000000  0.9000293200000000   0.2474490900000000  0.3588436900000000  0.4000293200000000   0.7525509100000000  0.8588436900000000  0.0999706800000000   0.7490087900000000  0.7527892100000000  0.3464492600000000   0.2509912100000000  0.2527892100000000  0.1535507400000000   0.2509912100000000  0.2472107900000000  0.6535507400000000   0.7490087900000000  0.7472107900000000  0.8464492600000000   0.5888363999999999  0.5023342800000000  0.6937336199999999   0.4111636000000000  0.0023342800000000  0.8062663800000001   0.4111636000000000  0.4976657200000000  0.3062663800000000   0.5888363999999999  0.9976657200000000  0.1937336200000000   0.9627361500000000  0.9683957000000000  0.8389966600000001   0.0372638500000000  0.4683957000000000  0.6610033399999999   0.0372638500000000  0.0316043000000000  0.1610033400000000   0.9627361500000000  0.5316042999999999  0.3389966600000000vasp-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     4     2 0.000 0.000 0.000