# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8bdb5a7-4de0-4c3c-9d0b-0351df2c1a4d/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 BaCdGaF7 / C2/c (15) / materials id 621924](https://mdr.nims.go.jp/datasets/78694a7a-1e53-405f-9628-06b7bfd8a74e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 Ba Cd Ga F   1.0    13.8750538999999993    0.0000000000000000    0.0061296400000000     0.0000000000000000    5.3539548200000002    0.0000000000000000    -0.4115829200000000    0.0000000000000000   14.9886421399999996 Ba Cd Ga F   8   8   8  56Direct   0.1914722200000000  0.0369621200000000  0.6251056100000000   0.3085277800000000  0.5369621200000000  0.8748943900000000   0.1914722200000000  0.9630378800000000  0.1251056100000000   0.3085277800000000  0.4630378800000000  0.3748943900000000   0.6914722200000001  0.5369621200000000  0.6251056100000000   0.8085277800000000  0.0369621200000000  0.8748943900000000   0.6914722200000001  0.4630378800000000  0.1251056100000000   0.8085277800000000  0.9630378800000000  0.3748943900000000   0.0000000000000000  0.5451716799999999  0.7500000000000000   0.0000000000000000  0.4548283200000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0451716800000000  0.7500000000000000   0.5000000000000000  0.9548283200000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3771497500000000  0.4879578700000000  0.6251078800000001   0.1228502500000000  0.0120421300000000  0.3748921200000000   0.3771497500000000  0.5120421300000000  0.1251078800000000   0.1228502500000000  0.9879578700000000  0.8748921199999999   0.8771497500000001  0.9879578700000000  0.6251078800000001   0.6228502499999999  0.5120421300000000  0.3748921200000000   0.8771497500000001  0.0120421300000000  0.1251078800000000   0.6228502499999999  0.4879578700000000  0.8748921199999999   0.4951615400000000  0.6178946000000001  0.3483467400000000   0.3395410400000000  0.7249786400000000  0.2229397500000000   0.3619830200000000  0.1955003900000000  0.5484915400000000   0.1604589600000000  0.7750213600000000  0.7770602500000000   0.2461550500000000  0.4497849000000000  0.0976036500000000   0.0911166000000000  0.1589053700000000  0.9811811400000000   0.3768134900000000  0.2344729700000000  0.2023255600000000   0.1231865100000000  0.2655270300000000  0.7976744400000000   0.1604589600000000  0.2249786400000000  0.2770602500000000   0.1380169800000000  0.6955003900000001  0.9515084600000000   0.4403977600000000  0.1107772800000000  0.3715492600000000   0.4088834000000000  0.6589053700000000  0.5188188600000000   0.0911166000000000  0.8410946300000000  0.4811811400000000   0.0596022400000000  0.3892227200000000  0.6284507400000000   0.0048384600000000  0.8821054000000000  0.6516532600000000   0.2538449500000000  0.9497849000000000  0.4023963500000000   0.2538449500000000  0.0502151000000000  0.9023963500000000   0.3395410400000000  0.2750213600000000  0.7229397500000000   0.4088834000000000  0.3410946300000000  0.0188188600000000   0.4403977600000000  0.8892227200000000  0.8715492600000000   0.3768134900000000  0.7655270300000000  0.7023255600000000   0.2461550500000000  0.5502151000000000  0.5976036499999999   0.3619830200000000  0.8044996100000000  0.0484915400000000   0.0596022400000000  0.6107772800000000  0.1284507400000000   0.4951615400000000  0.3821054000000000  0.8483467400000000   0.1231865100000000  0.7344729700000000  0.2976744400000000   0.1380169800000000  0.3044996100000000  0.4515084600000000   0.0048384600000000  0.1178946000000000  0.1516532600000000   0.9951615400000000  0.1178946000000000  0.3483467400000000   0.8395410400000000  0.2249786400000000  0.2229397500000000   0.8619830200000000  0.6955003900000001  0.5484915400000000   0.6604589599999999  0.2750213600000000  0.7770602500000000   0.7461550500000000  0.9497849000000000  0.0976036500000000   0.5911166000000000  0.6589053700000000  0.9811811400000000   0.8768134900000000  0.7344729700000000  0.2023255600000000   0.6231865100000000  0.7655270300000000  0.7976744400000000   0.6604589599999999  0.7249786400000000  0.2770602500000000   0.6380169800000000  0.1955003900000000  0.9515084600000000   0.9403977600000000  0.6107772800000000  0.3715492600000000   0.9088834000000000  0.1589053700000000  0.5188188600000000   0.5911166000000000  0.3410946300000000  0.4811811400000000   0.5596022400000000  0.8892227200000000  0.6284507400000000   0.5048384600000000  0.3821054000000000  0.6516532600000000   0.7538449500000000  0.4497849000000000  0.4023963500000000   0.7538449500000000  0.5502151000000000  0.9023963500000000   0.8395410400000000  0.7750213600000000  0.7229397500000000   0.9088834000000000  0.8410946300000000  0.0188188600000000   0.9403977600000000  0.3892227200000000  0.8715492600000000   0.8768134900000000  0.2655270300000000  0.7023255600000000   0.7461550500000000  0.0502151000000000  0.5976036499999999   0.8619830200000000  0.3044996100000000  0.0484915400000000   0.5596022400000000  0.1107772800000000  0.1284507400000000   0.9951615400000000  0.8821054000000000  0.8483467400000000   0.6231865100000000  0.2344729700000000  0.2976744400000000   0.6380169800000000  0.8044996100000000  0.4515084600000000   0.5048384600000000  0.6178946000000001  0.1516532600000000vasp-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     1     4     1 0.000 0.000 0.000