# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bf131780-154c-4cb8-934d-282d6d28588f/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 TlBS2 / R-3m (166) / materials id 8946](https://mdr.nims.go.jp/datasets/ddef7b54-5fcc-46cb-936e-d903bfe69cba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  18</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 B S Tl   1.0     9.8676249899999995    0.0000000000000000    0.0000000000000000    -4.9338125000000002    8.5456139199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.2705311799999990 B S Tl  18  36  18Direct   0.4361291900000000  0.5638708100000001  0.4611647000000000   0.4361291900000000  0.8722583900000001  0.4611647000000000   0.1277416100000000  0.5638708100000001  0.4611647000000000   0.2305374800000000  0.4610749400000000  0.8721686300000000   0.5389250600000000  0.7694625200000000  0.8721686300000000   0.2305374800000000  0.7694625200000000  0.8721686300000000   0.1027958600000000  0.8972041400000000  0.7944980400000000   0.1027958600000000  0.2055917300000000  0.7944980400000000   0.7944082700000000  0.8972041400000000  0.7944980400000000   0.8972041400000000  0.7944082700000000  0.2055019600000000   0.2055917300000000  0.1027958600000000  0.2055019600000000   0.8972041400000000  0.1027958600000000  0.2055019600000000   0.7694625200000000  0.2305374800000000  0.1278313700000000   0.7694625200000000  0.5389250600000000  0.1278313700000000   0.4610749400000000  0.2305374800000000  0.1278313700000000   0.5638708100000001  0.1277416100000000  0.5388353000000000   0.8722583900000001  0.4361291900000000  0.5388353000000000   0.5638708100000001  0.4361291900000000  0.5388353000000000   0.1236759900000000  0.8763240100000000  0.9068288600000000   0.7526480200000000  0.8763240100000000  0.9068288600000000   0.1236759900000000  0.2473519800000000  0.9068288600000000   0.9140186400000000  0.4570093200000000  0.4265044800000000   0.5429906799999999  0.0859813600000000  0.4265044800000000   0.5429906799999999  0.4570093200000000  0.4265044800000000   0.1188519500000000  0.5594259800000000  0.9074563000000000   0.4405740200000000  0.8811480500000000  0.9074563000000000   0.4405740200000000  0.5594259800000000  0.9074563000000000   0.2260926500000000  0.7739073500000000  0.4258770300000000   0.5478147099999999  0.7739073500000000  0.4258770300000000   0.2260926500000000  0.4521852900000000  0.4258770300000000   0.7903426500000000  0.2096573500000000  0.2401621900000000   0.4193146900000000  0.2096573500000000  0.2401621900000000   0.7903426500000000  0.5806853100000000  0.2401621900000000   0.5806853100000000  0.7903426500000000  0.7598378100000001   0.2096573500000000  0.4193146900000000  0.7598378100000001   0.2096573500000000  0.7903426500000000  0.7598378100000001   0.7855186199999999  0.8927593200000000  0.2407896400000000   0.1072406800000000  0.2144813800000000  0.2407896400000000   0.1072406800000000  0.8927593200000000  0.2407896400000000   0.8927593200000000  0.1072406800000000  0.7592103600000000   0.2144813800000000  0.1072406800000000  0.7592103600000000   0.8927593200000000  0.7855186199999999  0.7592103600000000   0.4570093200000000  0.5429906799999999  0.5734955200000000   0.0859813600000000  0.5429906799999999  0.5734955200000000   0.4570093200000000  0.9140186400000000  0.5734955200000000   0.2473519800000000  0.1236759900000000  0.0931711400000000   0.8763240100000000  0.7526480200000000  0.0931711400000000   0.8763240100000000  0.1236759900000000  0.0931711400000000   0.4521852900000000  0.2260926500000000  0.5741229700000000   0.7739073500000000  0.5478147099999999  0.5741229700000000   0.7739073500000000  0.2260926500000000  0.5741229700000000   0.5594259800000000  0.4405740200000000  0.0925437000000000   0.8811480500000000  0.4405740200000000  0.0925437000000000   0.5594259800000000  0.1188519500000000  0.0925437000000000   0.5972623800000000  0.7986312000000000  0.0754985000000000   0.2013688000000000  0.7986312000000000  0.0754985000000000   0.2013688000000000  0.4027376200000000  0.0754985000000000   0.0694042800000000  0.5347021400000000  0.2578348400000000   0.4652978600000000  0.5347021400000000  0.2578348400000000   0.4652978600000000  0.9305957200000000  0.2578348400000000   0.2639290500000000  0.1319645300000000  0.4088318300000000   0.8680354700000000  0.1319645300000000  0.4088318300000000   0.8680354700000000  0.7360709500000000  0.4088318300000000   0.7360709500000000  0.8680354700000000  0.5911681700000000   0.1319645300000000  0.8680354700000000  0.5911681700000000   0.1319645300000000  0.2639290500000000  0.5911681700000000   0.9305957200000000  0.4652978600000000  0.7421651600000000   0.5347021400000000  0.4652978600000000  0.7421651600000000   0.5347021400000000  0.0694042800000000  0.7421651600000000   0.4027376200000000  0.2013688000000000  0.9245015000000000   0.7986312000000000  0.2013688000000000  0.9245015000000000   0.7986312000000000  0.5972623800000000  0.9245015000000000vasp-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     1 0.000 0.000 0.000