# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/68a14bcb-c483-4b5e-bceb-715f3f61bc6f/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 Ti6CCl14 / Cmce (64) / materials id 28913](https://mdr.nims.go.jp/datasets/328373fa-906e-40cb-b6df-f8c0ea602d09)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 C Cl Ti   1.0    13.3654213500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1478044599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8525007200000001 C Cl Ti   4  56  24Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.6476549899999999  0.7500000000000000   0.7500000000000000  0.3523450100000000  0.2500000000000000   0.2500000000000000  0.3523450100000000  0.2500000000000000   0.2500000000000000  0.6476549899999999  0.7500000000000000   0.8769096600000000  0.7366189599999999  0.9899243100000000   0.1230903400000000  0.7633810400000001  0.4899243100000000   0.1230903400000000  0.2366189600000000  0.5100756900000001   0.8769096600000000  0.2633810400000000  0.0100756900000000   0.1230903400000000  0.2633810400000000  0.0100756900000000   0.8769096600000000  0.2366189600000000  0.5100756900000001   0.7517090800000000  0.5000000000000000  0.0000000000000000   0.7482909200000001  0.5000000000000000  0.5000000000000000   0.2482909200000000  0.5000000000000000  0.0000000000000000   0.2517090800000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.8477491800000000  0.2377572100000000   0.0000000000000000  0.6522508200000000  0.7377572100000001   0.0000000000000000  0.3477491800000000  0.2622427900000000   0.0000000000000000  0.1522508200000000  0.7622427899999999   0.6223213000000001  0.4109327000000000  0.7462656500000000   0.8776787000000000  0.5890673000000000  0.2462656500000000   0.8776787000000000  0.4109327000000000  0.7537343500000000   0.6223213000000001  0.5890673000000000  0.2537343500000000   0.3776787000000000  0.5890673000000000  0.2537343500000000   0.1223213000000000  0.4109327000000000  0.7537343500000000   0.1223213000000000  0.5890673000000000  0.2462656500000000   0.3776787000000000  0.4109327000000000  0.7462656500000000   0.1230903400000000  0.7366189599999999  0.9899243100000000   0.8769096600000000  0.7633810400000001  0.4899243100000000   0.2500000000000000  0.1476549900000000  0.7500000000000000   0.2500000000000000  0.8523450100000000  0.2500000000000000   0.7500000000000000  0.8523450100000000  0.2500000000000000   0.7500000000000000  0.1476549900000000  0.7500000000000000   0.3769096600000000  0.2366189600000000  0.9899243100000000   0.6230903400000001  0.2633810400000000  0.4899243100000000   0.6230903400000001  0.7366189599999999  0.5100756900000001   0.3769096600000000  0.7633810400000001  0.0100756900000000   0.6230903400000001  0.7633810400000001  0.0100756900000000   0.3769096600000000  0.7366189599999999  0.5100756900000001   0.2517090800000000  0.0000000000000000  0.0000000000000000   0.2482909200000000  0.0000000000000000  0.5000000000000000   0.7482909200000001  0.0000000000000000  0.0000000000000000   0.7517090800000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.3477491800000000  0.2377572100000000   0.5000000000000000  0.1522508200000000  0.7377572100000001   0.5000000000000000  0.8477491800000000  0.2622427900000000   0.5000000000000000  0.6522508200000000  0.7622427899999999   0.1223213000000000  0.9109327000000000  0.7462656500000000   0.3776787000000000  0.0890673000000000  0.2462656500000000   0.3776787000000000  0.9109327000000000  0.7537343500000000   0.1223213000000000  0.0890673000000000  0.2537343500000000   0.8776787000000000  0.0890673000000000  0.2537343500000000   0.6223213000000001  0.9109327000000000  0.7537343500000000   0.6223213000000001  0.0890673000000000  0.2462656500000000   0.8776787000000000  0.9109327000000000  0.7462656500000000   0.6230903400000001  0.2366189600000000  0.9899243100000000   0.3769096600000000  0.2633810400000000  0.4899243100000000   0.0000000000000000  0.3582562300000000  0.8975747100000000   0.0000000000000000  0.1417437700000000  0.3975747100000000   0.0000000000000000  0.8582562300000001  0.6024252900000000   0.0000000000000000  0.6417437699999999  0.1024252900000000   0.1135869800000000  0.4334404100000000  0.1163742900000000   0.3864130200000000  0.5665595900000000  0.6163742900000000   0.3864130200000000  0.4334404100000000  0.3836257100000000   0.1135869800000000  0.5665595900000000  0.8836257100000000   0.8864130200000000  0.5665595900000000  0.8836257100000000   0.6135869800000000  0.4334404100000000  0.3836257100000000   0.6135869800000000  0.5665595900000000  0.6163742900000000   0.8864130200000000  0.4334404100000000  0.1163742900000000   0.5000000000000000  0.8582562300000001  0.8975747100000000   0.5000000000000000  0.6417437699999999  0.3975747100000000   0.5000000000000000  0.3582562300000000  0.6024252900000000   0.5000000000000000  0.1417437700000000  0.1024252900000000   0.6135869800000000  0.9334404100000000  0.1163742900000000   0.8864130200000000  0.0665595900000000  0.6163742900000000   0.8864130200000000  0.9334404100000000  0.3836257100000000   0.6135869800000000  0.0665595900000000  0.8836257100000000   0.3864130200000000  0.0665595900000000  0.8836257100000000   0.1135869800000000  0.9334404100000000  0.3836257100000000   0.1135869800000000  0.0665595900000000  0.6163742900000000   0.3864130200000000  0.9334404100000000  0.1163742900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1     2     2 0.000 0.000 0.000