# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/98325c8b-a88a-4571-b37a-74e5b1e5d337/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 Ba3LaBr9 / Pc (7) / materials id 772024](https://mdr.nims.go.jp/datasets/572d02ea-9c10-4e7d-ab12-1243dc26829d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  72</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 = 285.079600     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 La Br   1.0     7.8936368899999998    0.0000000000000000    0.0226603900000000     0.0000000000000000    7.4067455799999999    0.0000000000000000    -1.0180691200000000    0.0000000000000000   30.6267995500000012 Ba La Br  12   4  36Direct   0.3128057600000000  0.0264903100000000  0.9339892100000000   0.2915112100000000  0.9926546300000000  0.6921765700000000   0.3128057600000000  0.9735096900000000  0.4339892100000000   0.2915112100000000  0.0073453700000000  0.1921765700000000   0.6884886800000001  0.0141345300000000  0.5705130000000000   0.7162267200000000  0.0154511900000000  0.8080586100000000   0.6884886800000001  0.9858654700000000  0.0705130000000000   0.7162267200000000  0.9845488100000001  0.3080586100000000   0.7802914599999999  0.4762456900000000  0.6923450500000000   0.8120081100000001  0.4861743800000000  0.9303311800000000   0.7802914599999999  0.5237543099999999  0.1923450500000000   0.8120081100000001  0.5138256200000000  0.4303311800000000   0.2025681500000000  0.4771214100000000  0.8063186900000000   0.1833400000000000  0.4512998100000000  0.5667825799999999   0.2025681500000000  0.5228785899999999  0.3063186900000000   0.1833400000000000  0.5487001899999999  0.0667825800000000   0.0205825100000000  0.2059042000000000  0.8678526300000000   0.0150178500000000  0.1866308100000000  0.7521121100000000   0.0065207600000000  0.1925841000000000  0.6280532900000000   0.0205825100000000  0.7940958000000000  0.3678526300000000   0.0150178500000000  0.8133691900000000  0.2521121100000000   0.1013178900000000  0.2989437500000000  0.9940979300000000   0.0065207600000000  0.8074159000000000  0.1280532900000000   0.1535195300000000  0.6631363699999999  0.8918496300000001   0.1013178900000000  0.7010562499999999  0.4940979300000000   0.1633903200000000  0.5928898400000000  0.7080703699999999   0.1535195300000000  0.3368636300000000  0.3918496300000000   0.1633903200000000  0.4071101600000000  0.2080703700000000   0.3477006000000000  0.8424627800000000  0.7959760300000001   0.3523910100000000  0.7861289200000000  0.5997759100000000   0.3477006000000000  0.1575372200000000  0.2959760300000000   0.3523910100000000  0.2138710800000000  0.0997759100000000   0.4268048400000000  0.2655610400000000  0.5098326399999999   0.4882639000000000  0.3209698400000000  0.8668177200000000   0.4834109300000000  0.3053587600000000  0.7521828699999999   0.4696199800000000  0.3014958600000000  0.6281782000000000   0.4268048400000000  0.7344389600000000  0.0098326400000000   0.4882639000000000  0.6790301599999999  0.3668177200000000   0.4834109300000000  0.6946412399999999  0.2521828700000000   0.4696199800000000  0.6985041400000001  0.1281782000000000   0.5924069400000000  0.2405261000000000  0.9914834100000000   0.5924069400000000  0.7594739000000000  0.4914834100000000   0.6637641200000000  0.8644092200000000  0.9029595100000000   0.6872963700000000  0.9009722900000000  0.6972224200000000   0.6637641200000000  0.1355907800000000  0.4029595100000000   0.6872963700000000  0.0990277100000000  0.1972224200000000   0.8440066700000000  0.6002552200000000  0.7982059800000000   0.8771551200000000  0.6413457800000000  0.5983415000000001   0.8440066700000000  0.3997447800000000  0.2982059800000000   0.8771551200000000  0.3586542200000000  0.0983415000000000   0.9503285500000000  0.2325675600000000  0.5082879800000000   0.9503285500000000  0.7674324400000000  0.0082879800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 285.079600     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     3     1 0.000 0.000 0.000