# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4143d0a-e361-45a2-9664-427666196832/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 Sr4LiCu(CO5)2 / I-42m (121) / materials id 753353](https://mdr.nims.go.jp/datasets/f0a16347-42e1-49b7-a003-c47b66d4b3e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <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>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  80</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 Sr Li Cu C O   1.0     5.4891287400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4891287400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5722800299999999 Sr Li Cu C O   8   2   2   4  20Direct   0.0000000000000000  0.5000000000000000  0.3861218600000000   0.0000000000000000  0.5000000000000000  0.1138781400000000   0.5000000000000000  0.0000000000000000  0.3861218600000000   0.5000000000000000  0.0000000000000000  0.1138781400000000   0.5000000000000000  0.0000000000000000  0.8861218600000000   0.5000000000000000  0.0000000000000000  0.6138781400000000   0.0000000000000000  0.5000000000000000  0.8861218600000000   0.0000000000000000  0.5000000000000000  0.6138781400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2368412000000000   0.5000000000000000  0.5000000000000000  0.2631588000000000   0.5000000000000000  0.5000000000000000  0.7368412000000000   0.0000000000000000  0.0000000000000000  0.7631588000000000   0.2353832700000000  0.2353832700000000  0.4967466900000000   0.7353832700000000  0.2646167300000000  0.0032533100000000   0.1455614600000000  0.8544385400000000  0.2799778700000000   0.0000000000000000  0.0000000000000000  0.1476488300000000   0.8544385400000000  0.1455614600000000  0.2799778700000000   0.7646167300000000  0.7646167300000000  0.4967466900000000   0.2646167300000000  0.7353832700000000  0.0032533100000000   0.6455614599999999  0.6455614599999999  0.2200221300000000   0.5000000000000000  0.5000000000000000  0.3523511700000000   0.3544385400000000  0.3544385400000000  0.2200221300000000   0.7353832700000000  0.7353832700000000  0.9967466900000000   0.2353832700000000  0.7646167300000000  0.5032533100000001   0.6455614599999999  0.3544385400000000  0.7799778700000000   0.5000000000000000  0.5000000000000000  0.6476488300000001   0.3544385400000000  0.6455614599999999  0.7799778700000000   0.2646167300000000  0.2646167300000000  0.9967466900000000   0.7646167300000000  0.2353832700000000  0.5032533100000001   0.1455614600000000  0.1455614600000000  0.7200221300000000   0.0000000000000000  0.0000000000000000  0.8523511699999999   0.8544385400000000  0.8544385400000000  0.7200221300000000vasp-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     4     1 0.000 0.000 0.000