# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dd28f396-4667-4a76-be41-1ce51a89acec/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 K3B6BrO10 / R3m (160) / materials id 23612](https://mdr.nims.go.jp/datasets/aa4492e0-767a-406f-bf32-3dd56f819950)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   6</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 B O K Br   1.0    10.1419198399999999    0.0000000000000000    0.0000000000000000    -5.0709599299999999    8.7831602199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9419980199999998 B O K Br  18  30   9   3Direct   0.9128121800000000  0.8256243300000000  0.4459261400000000   0.1743756700000000  0.0871878200000000  0.4459261400000000   0.9128121800000000  0.0871878200000000  0.4459261400000000   0.7004042300000000  0.8502021100000000  0.3298397300000000   0.1497978900000000  0.2995957700000000  0.3298397300000000   0.1497978900000000  0.8502021100000000  0.3298397300000000   0.5794788399999999  0.1589576700000000  0.7792594700000000   0.8410423300000001  0.4205211600000000  0.7792594700000000   0.5794788399999999  0.4205211600000000  0.7792594700000000   0.3670708900000000  0.1835354500000000  0.6631730600000000   0.8164645500000001  0.6329291100000001  0.6631730600000000   0.8164645500000001  0.1835354500000000  0.6631730600000000   0.2461455100000000  0.4922910000000000  0.1125928000000000   0.5077090000000000  0.7538544899999999  0.1125928000000000   0.2461455100000000  0.7538544899999999  0.1125928000000000   0.0337375600000000  0.5168687800000000  0.9965064000000000   0.4831312200000000  0.9662624399999999  0.9965064000000000   0.4831312200000000  0.5168687800000000  0.9965064000000000   0.8883702900000000  0.1116297100000000  0.6013148500000001   0.0000000000000000  0.0000000000000000  0.4400585000000000   0.2232594000000000  0.1116297100000000  0.6013148500000001   0.8883702900000000  0.7767406000000000  0.6013148500000001   0.9989840200000000  0.7662162500000000  0.3671420000000000   0.7672322300000000  0.0010159800000000  0.3671420000000000   0.2337837500000000  0.2327677700000000  0.3671420000000000   0.7672322300000000  0.7662162500000000  0.3671420000000000   0.9989840200000000  0.2327677700000000  0.3671420000000000   0.2337837500000000  0.0010159800000000  0.3671420000000000   0.5550369600000000  0.4449630400000000  0.9346481799999999   0.6666666700000000  0.3333333300000000  0.7733918300000000   0.8899260700000000  0.4449630400000000  0.9346481799999999   0.5550369600000000  0.1100739300000000  0.9346481799999999   0.6656506799999999  0.0995495800000000  0.7004753300000000   0.4338989000000000  0.3343493200000000  0.7004753300000000   0.9004504200000000  0.5661011000000000  0.7004753300000000   0.4338989000000000  0.0995495800000000  0.7004753300000000   0.6656506799999999  0.5661011000000000  0.7004753300000000   0.9004504200000000  0.3343493200000000  0.7004753300000000   0.2217036300000000  0.7782963700000000  0.2679815200000000   0.3333333300000000  0.6666666700000000  0.1067251600000000   0.5565927399999999  0.7782963700000000  0.2679815200000000   0.2217036300000000  0.4434072600000000  0.2679815200000000   0.3323173500000000  0.4328829100000000  0.0338086700000000   0.1005655600000000  0.6676826499999999  0.0338086700000000   0.5671170900000000  0.8994344400000001  0.0338086700000000   0.1005655600000000  0.4328829100000000  0.0338086700000000   0.3323173500000000  0.8994344400000001  0.0338086700000000   0.5671170900000000  0.6676826499999999  0.0338086700000000   0.1531360600000000  0.3062721200000000  0.7768963400000000   0.6937278800000000  0.8468639400000000  0.7768963400000000   0.1531360600000000  0.8468639400000000  0.7768963400000000   0.8198027200000000  0.6396054500000000  0.1102296700000000   0.3603945500000000  0.1801972800000000  0.1102296700000000   0.8198027200000000  0.1801972800000000  0.1102296700000000   0.4864693900000000  0.9729387900000001  0.4435630000000000   0.0270612100000000  0.5135306100000000  0.4435630000000000   0.4864693900000000  0.5135306100000000  0.4435630000000000   0.0000000000000000  0.0000000000000000  0.9935583600000000   0.6666666700000000  0.3333333300000000  0.3268917000000000   0.3333333300000000  0.6666666700000000  0.6602250300000000vasp-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     2 0.000 0.000 0.000