# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/65c66c50-2424-4aa0-82c6-06e39fc527e2/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 GaBH6 / C2/c (15) / materials id 30150](https://mdr.nims.go.jp/datasets/74028c99-9ac3-4f26-9015-8eb5f653df7a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 H B Ga   1.0    13.0464566800000004    0.0000000000000000    0.4667966800000000     0.0000000000000000    8.4944722699999993    0.0000000000000000    -5.5901562100000000    0.0000000000000000    7.6670524499999999 H B Ga  72  12  12Direct   0.0839849600000000  0.0760060700000000  0.8519704200000000   0.4160150400000000  0.5760060700000000  0.6480295800000000   0.4160150400000000  0.4239939300000000  0.1480295800000000   0.0839849600000000  0.9239939300000000  0.3519704200000000   0.5172274800000001  0.7507693799999999  0.6595861199999999   0.4827725200000000  0.7507693799999999  0.8404138800000001   0.9827725200000000  0.7492306200000001  0.3404138800000000   0.0172274800000000  0.7492306200000001  0.1595861200000000   0.9254958500000000  0.4939218500000000  0.1311528500000000   0.0745041500000000  0.4939218500000000  0.3688471500000000   0.5745041500000000  0.0060781500000000  0.8688471500000000   0.4254958500000000  0.0060781500000000  0.6311528500000000   0.1455429400000000  0.9788942700000000  0.1228428400000000   0.3544570600000000  0.4788942700000000  0.3771571600000000   0.3544570600000000  0.5211057299999999  0.8771571600000000   0.1455429400000000  0.0211057300000000  0.6228428400000000   0.2629981900000000  0.7286279500000000  0.3725529900000000   0.2370018100000000  0.2286279500000000  0.1274470100000000   0.2370018100000000  0.7713720500000000  0.6274470100000000   0.2629981900000000  0.2713720500000000  0.8725529900000000   0.0838775800000000  0.7574858200000000  0.6970385700000000   0.4161224200000000  0.2574858200000000  0.8029614300000000   0.4161224200000000  0.7425141800000000  0.3029614300000000   0.0838775800000000  0.2425141800000000  0.1970385700000000   0.8429660400000000  0.7088457000000000  0.4783505400000000   0.1570339600000000  0.7088457000000000  0.0216494600000000   0.6570339599999999  0.7911543000000000  0.5216494600000000   0.3429660400000000  0.7911543000000000  0.9783505400000000   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0.9939218500000000  0.1311528500000000   0.5745041500000000  0.9939218500000000  0.3688471500000000   0.0745041500000000  0.5060781500000000  0.8688471500000000   0.9254958500000000  0.5060781500000000  0.6311528500000000   0.6455429400000000  0.4788942700000000  0.1228428400000000   0.8544570600000000  0.9788942700000000  0.3771571600000000   0.8544570600000000  0.0211057300000000  0.8771571600000000   0.6455429400000000  0.5211057299999999  0.6228428400000000   0.7629981900000000  0.2286279500000000  0.3725529900000000   0.7370018100000000  0.7286279500000000  0.1274470100000000   0.7370018100000000  0.2713720500000000  0.6274470100000000   0.7629981900000000  0.7713720500000000  0.8725529900000000   0.5838775800000000  0.2574858200000000  0.6970385700000000   0.9161224200000000  0.7574858200000000  0.8029614300000000   0.9161224200000000  0.2425141800000000  0.3029614300000000   0.5838775800000000  0.7425141800000000  0.1970385700000000   0.3429660400000000  0.2088457000000000  0.4783505400000000   0.6570339599999999  0.2088457000000000  0.0216494600000000   0.1570339600000000  0.2911543000000000  0.5216494600000000   0.8429660400000000  0.2911543000000000  0.9783505400000000   0.8743803900000000  0.5101612500000000  0.3935057100000000   0.6256196100000000  0.0101612500000000  0.1064942900000000   0.6256196100000000  0.9898387500000000  0.6064942900000000   0.8743803900000000  0.4898387500000000  0.8935057100000000   0.7491759099999999  0.5258228100000000  0.4684694400000000   0.7508240900000001  0.0258228100000000  0.0315305600000000   0.7508240900000001  0.9741771900000000  0.5315305600000000   0.7491759099999999  0.4741771900000000  0.9684694400000000   0.5000000000000000  0.6682808499999999  0.7500000000000000   0.0000000000000000  0.8317191500000000  0.2500000000000000   0.3486710200000000  0.9346124000000000  0.9885484600000000   0.1513289800000000  0.4346124000000000  0.5114515399999999   0.1513289800000000  0.5653876000000000  0.0114515400000000   0.3486710200000000  0.0653876000000000  0.4885484600000000   0.0000000000000000  0.1682808500000000  0.7500000000000000   0.5000000000000000  0.3317191500000000  0.2500000000000000   0.8486710200000001  0.4346124000000000  0.9885484600000000   0.6513289799999999  0.9346124000000000  0.5114515399999999   0.6513289799999999  0.0653876000000000  0.0114515400000000   0.8486710200000001  0.5653876000000000  0.4885484600000000   0.0000000000000000  0.3066493600000000  0.2500000000000000   0.5000000000000000  0.1933506400000000  0.7500000000000000   0.1936522600000000  0.1189428600000000  0.7846152000000000   0.3063477400000000  0.6189428600000000  0.7153848000000000   0.3063477400000000  0.3810571400000000  0.2153848000000000   0.1936522600000000  0.8810571400000000  0.2846152000000000   0.5000000000000000  0.8066493600000000  0.2500000000000000   0.0000000000000000  0.6933506400000000  0.7500000000000000   0.6936522600000000  0.6189428600000000  0.7846152000000000   0.8063477400000000  0.1189428600000000  0.7153848000000000   0.8063477400000000  0.8810571400000000  0.2153848000000000   0.6936522600000000  0.3810571400000000  0.2846152000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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