# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/95a3de90-9250-461a-8d01-c56483ee1379/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 LaTlGeSe4 / Pca2_1 (29) / materials id 684022](https://mdr.nims.go.jp/datasets/2bba3a8f-e8fa-4ced-ad04-c8ada0905146)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 La Tl Ge Se   1.0     7.0495321999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3089994100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.1992465000000010 La Tl Ge Se   8   8   8  32Direct   0.2734064200000000  0.1442919500000000  0.4344588200000000   0.7728560799999999  0.3557164900000000  0.0653649100000000   0.2728560800000000  0.6442835099999999  0.0653649100000000   0.7265935800000001  0.8557080500000001  0.9344588200000000   0.2271439200000000  0.6442835099999999  0.5653649100000000   0.2265935800000000  0.1442919500000000  0.9344588200000000   0.7271439200000001  0.3557164900000000  0.5653649100000000   0.7734064200000000  0.8557080500000001  0.4344588200000000   0.8294707500000000  0.0035632100000000  0.1985283500000000   0.6702284600000000  0.5037112400000000  0.8012597600000000   0.1702284600000000  0.4962887600000000  0.8012597600000000   0.3297715400000000  0.4962887600000000  0.3012597600000000   0.6705292500000000  0.0035632100000000  0.6985283500000000   0.8297715400000000  0.5037112400000000  0.3012597600000000   0.3294707500000000  0.9964367900000000  0.1985283500000000   0.1705292500000000  0.9964367900000000  0.6985283500000000   0.7840106099999999  0.6955919699999999  0.1130843600000000   0.2154398700000000  0.8043975700000000  0.8867488700000000   0.7159893900000001  0.6955919699999999  0.6130843600000000   0.7154398700000000  0.1956024300000000  0.8867488700000000   0.7845601300000000  0.1956024300000000  0.3867488700000000   0.2845601300000000  0.8043975700000000  0.3867488700000000   0.2840106100000000  0.3044080300000000  0.1130843600000000   0.2159893900000000  0.3044080300000000  0.6130843600000000   0.0386791500000000  0.2537018800000000  0.3153216000000000   0.0381078400000000  0.7536312900000000  0.1845410800000000   0.3757602200000000  0.8915235700000000  0.4955780700000000   0.1242397800000000  0.8915235700000000  0.9955780700000000   0.9085666800000000  0.0442006200000000  0.8400490700000001   0.6247883500000000  0.6084798800000000  0.5042500400000001   0.3752116500000000  0.3915201200000000  0.0042500400000000   0.0689845300000000  0.1513615600000000  0.0835291400000000   0.5909224100000000  0.5441827500000000  0.1597775400000000   0.9310154700000000  0.8486384400000000  0.5835291400000000   0.5381078400000000  0.2463687100000000  0.1845410800000000   0.8757602200000000  0.1084764300000000  0.4955780700000000   0.4304674400000000  0.6513498700000000  0.9163004200000000   0.9613208500000000  0.7462981200000001  0.8153216000000000   0.5386791500000000  0.7462981200000001  0.3153216000000000   0.0914333200000000  0.9557993800000000  0.3400490700000000   0.5689845300000000  0.8486384400000000  0.0835291400000000   0.4085666800000000  0.9557993800000000  0.8400490700000001   0.5695325600000001  0.3486501300000000  0.4163004200000000   0.4613208500000000  0.2537018800000000  0.8153216000000000   0.1247883500000000  0.3915201200000000  0.5042500400000001   0.4310154700000000  0.1513615600000000  0.5835291400000000   0.4618921600000000  0.7536312900000000  0.6845410800000000   0.9090775900000000  0.5441827500000000  0.6597775400000000   0.0695325600000000  0.6513498700000000  0.4163004200000000   0.9618921600000000  0.2463687100000000  0.6845410800000000   0.4090775900000000  0.4558172500000000  0.6597775400000000   0.6242397800000000  0.1084764300000000  0.9955780700000000   0.5914333199999999  0.0442006200000000  0.3400490700000000   0.0909224100000000  0.4558172500000000  0.1597775400000000   0.9304674400000000  0.3486501300000000  0.9163004200000000   0.8752116500000000  0.6084798800000000  0.0042500400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     3     2     1 0.000 0.000 0.000