# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/261850a8-3c91-4de3-b0b5-b5f5d52a63d5/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 Ga2Te2Br7 / P2_1/c (14) / materials id 570186](https://mdr.nims.go.jp/datasets/c58287dc-14ef-4002-a71f-6dfbb22b870c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  56</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 = 367.498300     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 Ga Te Br   1.0    10.0888542099999992    0.0000000000000000    0.0497128200000000     0.0000000000000000   10.8844092099999994    0.0000000000000000    -2.0667474499999998    0.0000000000000000   13.7382728499999995 Ga Te Br   8   8  28Direct   0.5979493900000000  0.6860254100000001  0.1818725100000000   0.2167096700000000  0.8925616800000000  0.6605777500000001   0.4020506100000000  0.1860254100000000  0.3181274900000000   0.7832903300000000  0.3925616800000000  0.8394222500000000   0.7832903300000000  0.1074383200000000  0.3394222500000000   0.2167096700000000  0.6074383200000000  0.1605777500000000   0.4020506100000000  0.3139745900000000  0.8181274900000000   0.5979493900000000  0.8139745899999999  0.6818725100000000   0.0858655100000000  0.4644651000000000  0.6289650400000000   0.8457506400000000  0.5592179200000000  0.5520173700000000   0.9141344900000000  0.5355349000000000  0.3710349600000000   0.1542493600000000  0.4407820800000000  0.4479826300000000   0.8457506400000000  0.9407820800000000  0.0520173700000000   0.9141344900000000  0.9644651000000000  0.8710349600000000   0.1542493600000000  0.0592179200000000  0.9479826300000000   0.0858655100000000  0.0355349000000000  0.1289650400000000   0.1118934400000000  0.8249781100000000  0.5131265800000000   0.5142140100000000  0.8677926200000000  0.1144111800000000   0.8847484200000000  0.9276178000000000  0.2887752000000000   0.7881907900000000  0.8809330900000000  0.6222349000000000   0.4857859900000000  0.3677926200000000  0.3855888200000000   0.1152515800000000  0.0723822000000000  0.7112248000000000   0.2118092100000000  0.3809330900000000  0.8777651000000000   0.5655631100000000  0.4753472200000000  0.8710001600000000   0.4344368900000000  0.9753472200000000  0.6289998400000000   0.2454034300000000  0.7508095200000000  0.7839823800000000   0.1152515800000000  0.4276178000000000  0.2112248000000000   0.7545965700000000  0.2491904800000000  0.2160176200000000   0.3732656900000000  0.3204756700000000  0.6478032400000000   0.2454034300000000  0.7491904800000000  0.2839823800000000   0.7545965700000000  0.2508095200000000  0.7160176200000000   0.6267343100000000  0.6795243300000000  0.3521967600000000   0.6267343100000000  0.8204756700000000  0.8521967600000000   0.8847484200000000  0.5723822000000001  0.7887752000000000   0.8881065600000000  0.3249781100000000  0.9868734200000000   0.1118934400000000  0.6750218900000000  0.0131265800000000   0.3732656900000000  0.1795243300000000  0.1478032400000000   0.5142140100000000  0.6322073800000000  0.6144111800000001   0.8881065600000000  0.1750218900000000  0.4868734200000000   0.5655631100000000  0.0246527800000000  0.3710001600000000   0.7881907900000000  0.6190669100000000  0.1222349000000000   0.2118092100000000  0.1190669100000000  0.3777651000000000   0.4857859900000000  0.1322073800000000  0.8855888199999999   0.4344368900000000  0.5246527800000000  0.1289998400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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