# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef45c042-72a5-4765-b7d2-978f59ec7e72/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 TlB3O5 / P2_12_12_1 (19) / materials id 29155](https://mdr.nims.go.jp/datasets/7d37228a-6489-4e30-91b1-aec8c92a690a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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 = 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 B O Tl   1.0     5.1521826400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2482906699999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3672053399999999 B O Tl  12  20   4Direct   0.1010813500000000  0.3518198100000000  0.1455785100000000   0.6010813500000001  0.1481801900000000  0.8544214900000000   0.8989186500000000  0.8518198100000001  0.3544214900000000   0.3989186500000000  0.6481801899999999  0.6455785100000000   0.7009148800000000  0.6148967100000000  0.4605947000000000   0.2009148800000000  0.8851032900000000  0.5394053000000000   0.9548239600000000  0.0665910500000000  0.1912792800000000   0.4548239600000000  0.4334089500000000  0.8087207199999999   0.0451760400000000  0.5665910500000000  0.3087207200000000   0.5451760400000000  0.9334089500000000  0.6912792800000001   0.2990851200000000  0.1148967100000000  0.0394053000000000   0.7990851200000000  0.3851032900000000  0.9605947000000000   0.3152975100000000  0.2724468100000000  0.0784818100000000   0.8615267700000000  0.5050395700000000  0.3938423700000000   0.6384732300000000  0.4949604300000000  0.8938423700000000   0.3615267700000000  0.9949604300000000  0.6061576300000000   0.5667279300000000  0.7707006199999999  0.7107877800000000   0.0667279300000000  0.7292993800000001  0.2892122200000000   0.4332720700000000  0.2707006200000000  0.7892122200000000   0.9332720700000000  0.2292993800000000  0.2107877800000000   0.2910534400000000  0.5363490400000002  0.7428809400000000   0.7910534400000000  0.9636509599999999  0.2571190600000000   0.7089465600000000  0.0363490400000000  0.7571190600000000   0.2089465600000000  0.4636509600000000  0.2428809400000000   0.6847024900000001  0.7724468100000000  0.4215181900000000   0.1847024900000000  0.7275531900000001  0.5784818100000000   0.9433448900000000  0.4502985900000000  0.0570437900000000   0.4433448900000000  0.0497014100000000  0.9429562100000000   0.0566551100000000  0.9502985900000001  0.4429562100000000   0.5566551100000000  0.5497014099999999  0.5570437900000000   0.1384732300000000  0.0050395700000000  0.1061576300000000   0.8152975099999999  0.2275531900000000  0.9215181900000000   0.4677920700000000  0.7325801500000000  0.1299144600000000   0.9677920700000000  0.7674198500000000  0.8700855400000000   0.5322079300000000  0.2325801500000000  0.3700855400000000   0.0322079300000000  0.2674198500000000  0.6299144600000000vasp-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     4     2     2 0.000 0.000 0.000