# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c8f7624-a09a-461b-811f-54d7c6f7b1ec/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 MoBr2 / Cmce (64) / materials id 29555](https://mdr.nims.go.jp/datasets/eeb1ba77-1697-461d-bf98-d6249a4c85fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 291.959200     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 Br Mo   1.0    15.1982625400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7797696199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7757928300000003 Br Mo  48  24Direct   0.0000000000000000  0.6497988500000000  0.3502588700000000   0.0000000000000000  0.8502011500000000  0.8502588700000000   0.0000000000000000  0.1497988500000000  0.1497411300000000   0.0000000000000000  0.3502011500000000  0.6497411300000000   0.2897112700000000  0.5000000000000000  0.0000000000000000   0.2102887300000000  0.5000000000000000  0.5000000000000000   0.7102887300000000  0.5000000000000000  0.0000000000000000   0.7897112700000000  0.5000000000000000  0.5000000000000000   0.8801156600000000  0.2074537600000000  0.4273073700000000   0.1198843400000000  0.2925462400000000  0.9273073700000000   0.1198843400000000  0.7074537599999999  0.0726926300000000   0.8801156600000000  0.7925462400000001  0.5726926299999999   0.6197993600000000  0.5727322100000001  0.7075809600000000   0.8802006400000000  0.4272677900000000  0.2075809600000000   0.8802006400000000  0.5727322100000001  0.7924190400000000   0.6197993600000000  0.4272677900000000  0.2924190400000000   0.3802006400000000  0.4272677900000000  0.2924190400000000   0.1197993600000000  0.5727322100000001  0.7924190400000000   0.1197993600000000  0.4272677900000000  0.2075809600000000   0.3802006400000000  0.5727322100000001  0.7075809600000000   0.1198843400000000  0.2074537600000000  0.4273073700000000   0.8801156600000000  0.2925462400000000  0.9273073700000000   0.8801156600000000  0.7074537599999999  0.0726926300000000   0.1198843400000000  0.7925462400000001  0.5726926299999999   0.5000000000000000  0.1497988500000000  0.3502588700000000   0.5000000000000000  0.3502011500000000  0.8502588700000000   0.5000000000000000  0.6497988500000000  0.1497411300000000   0.5000000000000000  0.8502011500000000  0.6497411300000000   0.7897112700000000  0.0000000000000000  0.0000000000000000   0.7102887300000000  0.0000000000000000  0.5000000000000000   0.2102887300000000  0.0000000000000000  0.0000000000000000   0.2897112700000000  0.0000000000000000  0.5000000000000000   0.3801156600000000  0.7074537599999999  0.4273073700000000   0.6198843400000000  0.7925462400000001  0.9273073700000000   0.6198843400000000  0.2074537600000000  0.0726926300000000   0.3801156600000000  0.2925462400000000  0.5726926299999999   0.1197993600000000  0.0727322100000000  0.7075809600000000   0.3802006400000000  0.9272677900000000  0.2075809600000000   0.3802006400000000  0.0727322100000000  0.7924190400000000   0.1197993600000000  0.9272677900000000  0.2924190400000000   0.8802006400000000  0.9272677900000000  0.2924190400000000   0.6197993600000000  0.0727322100000000  0.7924190400000000   0.6197993600000000  0.9272677900000000  0.2075809600000000   0.8802006400000000  0.0727322100000000  0.7075809600000000   0.6198843400000000  0.7074537599999999  0.4273073700000000   0.3801156600000000  0.7925462400000001  0.9273073700000000   0.3801156600000000  0.2074537600000000  0.0726926300000000   0.6198843400000000  0.2925462400000000  0.5726926299999999   0.0000000000000000  0.0681817100000000  0.3585985600000000   0.0000000000000000  0.4318182900000000  0.8585985600000000   0.0000000000000000  0.5681817100000000  0.1414014400000000   0.0000000000000000  0.9318182900000000  0.6414014400000000   0.0000000000000000  0.8586080899999999  0.4318674400000000   0.0000000000000000  0.6413919100000001  0.9318674400000000   0.0000000000000000  0.3586080900000000  0.0681325600000000   0.0000000000000000  0.1413919100000000  0.5681325600000000   0.1221148300000000  0.5000000000000000  0.0000000000000000   0.3778851700000000  0.5000000000000000  0.5000000000000000   0.8778851700000000  0.5000000000000000  0.0000000000000000   0.6221148300000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5681817100000000  0.3585985600000000   0.5000000000000000  0.9318182900000000  0.8585985600000000   0.5000000000000000  0.0681817100000000  0.1414014400000000   0.5000000000000000  0.4318182900000000  0.6414014400000000   0.5000000000000000  0.3586080900000000  0.4318674400000000   0.5000000000000000  0.1413919100000000  0.9318674400000000   0.5000000000000000  0.8586080899999999  0.0681325600000000   0.5000000000000000  0.6413919100000001  0.5681325600000000   0.6221148300000000  0.0000000000000000  0.0000000000000000   0.8778851700000000  0.0000000000000000  0.5000000000000000   0.3778851700000000  0.0000000000000000  0.0000000000000000   0.1221148300000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 291.959200     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