# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8993bac2-dbfa-43b6-8d41-b4c063178e69/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 La5C2Br9 / Pnma (62) / materials id 29070](https://mdr.nims.go.jp/datasets/cdc255c9-a965-428c-a737-a4091fcdfaef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  40</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 Br La   1.0    11.2024025599999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8513949000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4600133399999997 C Br La   8  36  20Direct   0.2469680900000000  0.2500000000000000  0.9697755700000000   0.7530319100000000  0.7500000000000000  0.0302244300000000   0.7469680900000000  0.2500000000000000  0.5302244300000001   0.2530319100000000  0.7500000000000000  0.4697755700000000   0.3216266800000000  0.2500000000000000  0.0426999800000000   0.6783733199999999  0.7500000000000000  0.9573000200000000   0.8216266800000001  0.2500000000000000  0.4573000200000000   0.1783733200000000  0.7500000000000000  0.5426999800000001   0.0700444000000000  0.9648332400000000  0.8885147300000000   0.9299556000000000  0.4648332400000000  0.1114852700000000   0.5700444000000000  0.5351667600000001  0.6114852700000000   0.4299556000000000  0.0351667600000000  0.3885147300000000   0.9299556000000000  0.0351667600000000  0.1114852700000000   0.0700444000000000  0.5351667600000001  0.8885147300000000   0.4299556000000000  0.4648332400000000  0.3885147300000000   0.5700444000000000  0.9648332400000000  0.6114852700000000   0.6138806000000000  0.0722586100000000  0.0607162400000000   0.3861194000000000  0.5722586100000000  0.9392837600000000   0.1138806000000000  0.4277413900000000  0.4392837600000000   0.8861194000000000  0.9277413900000000  0.5607162400000000   0.3861194000000000  0.9277413900000000  0.9392837600000000   0.6138806000000000  0.4277413900000000  0.0607162400000000   0.8861194000000000  0.5722586100000000  0.5607162400000000   0.1138806000000000  0.0722586100000000  0.4392837600000000   0.6340312800000000  0.0517093300000000  0.8233591300000001   0.3659687200000000  0.5517093300000000  0.1766408700000000   0.1340312800000000  0.4482906700000000  0.6766408699999999   0.8659687200000000  0.9482906700000000  0.3233591300000000   0.3659687200000000  0.9482906700000000  0.1766408700000000   0.6340312800000000  0.4482906700000000  0.8233591300000001   0.8659687200000000  0.5517093300000000  0.3233591300000000   0.1340312800000000  0.0517093300000000  0.6766408699999999   0.3723382300000000  0.2500000000000000  0.7685986200000000   0.6276617700000000  0.7500000000000000  0.2314013800000000   0.8723382300000000  0.2500000000000000  0.7314013800000000   0.1276617700000000  0.7500000000000000  0.2685986200000000   0.1588815800000000  0.2500000000000000  0.2054921800000000   0.8411184200000000  0.7500000000000000  0.7945078200000000   0.6588815800000001  0.2500000000000000  0.2945078200000000   0.3411184200000000  0.7500000000000000  0.7054921800000000   0.8880283200000000  0.2500000000000000  0.9411738400000000   0.1119716800000000  0.7500000000000000  0.0588261600000000   0.3880283200000000  0.2500000000000000  0.5588261600000000   0.6119716800000000  0.7500000000000000  0.4411738400000000   0.8103019499999999  0.9531322200000000  0.9501986000000000   0.1896980500000000  0.4531322200000000  0.0498014000000000   0.3103019500000000  0.5468677800000000  0.5498014000000000   0.6896980500000001  0.0468677800000000  0.4501986000000000   0.1896980500000000  0.0468677800000000  0.0498014000000000   0.8103019499999999  0.5468677800000000  0.9501986000000000   0.6896980500000001  0.4531322200000000  0.4501986000000000   0.3103019500000000  0.9531322200000000  0.5498014000000000   0.4663612300000000  0.2500000000000000  0.9332966000000000   0.5336387700000000  0.7500000000000000  0.0667034000000000   0.9663612300000000  0.2500000000000000  0.5667034000000000   0.0336387700000000  0.7500000000000000  0.4332966000000000   0.1355239400000000  0.2500000000000000  0.8484163600000000   0.8644760600000000  0.7500000000000000  0.1515836400000000   0.6355239400000000  0.2500000000000000  0.6515836400000000   0.3644760600000000  0.7500000000000000  0.3484163600000000   0.4317001700000000  0.2500000000000000  0.1595931000000000   0.5682998300000000  0.7500000000000000  0.8404069000000001   0.9317001700000000  0.2500000000000000  0.3404069000000000   0.0682998300000000  0.7500000000000000  0.6595930999999999vasp-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     2     2     1 0.000 0.000 0.000