# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4fdcef6-e48b-4e4b-98ed-ccee802003de/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 La10Se19 / P4_2/n (86) / materials id 8866](https://mdr.nims.go.jp/datasets/fb42ee20-306b-46a7-9754-2d6f2269a4b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  38</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  20</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 Se La   1.0     9.3508224900000005    0.0000000100000000    0.0000000000000000    -0.0000000100000000    9.3508224900000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.9426352300000005 Se La  38  20Direct   0.5000000000000000  0.0000000000000000  0.8161782100000000   0.5000000000000000  0.0000000000000000  0.3161782100000000   0.0000000000000000  0.5000000000000000  0.6838217900000000   0.0000000000000000  0.5000000000000000  0.1838217900000000   0.6010895800000000  0.3017087500000000  0.6859651600000001   0.1982912500000000  0.1010895800000000  0.1859651600000000   0.8017087500000000  0.8989104200000000  0.1859651600000000   0.3989104200000000  0.6982912500000000  0.6859651600000001   0.8989104200000000  0.1982912500000000  0.8140348400000000   0.3017087500000000  0.3989104200000000  0.3140348400000000   0.6982912500000000  0.6010895800000000  0.3140348400000000   0.1010895800000000  0.8017087500000000  0.8140348400000000   0.2010839600000000  0.0975179800000000  0.6763126200000000   0.4024820200000000  0.7010839600000001  0.1763126200000000   0.5975179800000000  0.2989160400000000  0.1763126200000000   0.7989160399999999  0.9024820200000000  0.6763126200000000   0.2989160400000000  0.4024820200000000  0.8236873800000000   0.0975179800000000  0.7989160399999999  0.3236873800000000   0.9024820200000000  0.2010839600000000  0.3236873800000000   0.7010839600000001  0.5975179800000000  0.8236873800000000   0.6344970000000000  0.8188788900000000  0.9989515800000000   0.6811211100000000  0.1344970000000000  0.4989515800000000   0.3188788900000000  0.8655030000000000  0.4989515800000000   0.3655030000000000  0.1811211100000000  0.9989515800000000   0.8655030000000000  0.6811211100000000  0.5010484200000000   0.8188788900000000  0.3655030000000000  0.0010484200000000   0.1811211100000000  0.6344970000000000  0.0010484200000000   0.1344970000000000  0.3188788900000000  0.5010484200000000   0.7212951000000001  0.0777595800000000  0.0004280200000000   0.4222404200000000  0.2212951000000000  0.5004280200000000   0.5777595799999999  0.7787049000000000  0.5004280200000000   0.2787049000000000  0.9222404200000001  0.0004280200000000   0.7787049000000000  0.4222404200000000  0.4995719800000000   0.0777595800000000  0.2787049000000000  0.9995719800000000   0.9222404200000001  0.7212951000000001  0.9995719800000000   0.2212951000000000  0.5777595799999999  0.4995719800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.8657314600000000   0.0000000000000000  0.5000000000000000  0.3657314600000000   0.5000000000000000  0.0000000000000000  0.6342685400000000   0.5000000000000000  0.0000000000000000  0.1342685400000000   0.3036614500000000  0.3991011600000000  0.6457689900000000   0.1008988400000000  0.8036614500000000  0.1457689900000000   0.8991011600000000  0.1963385500000000  0.1457689900000000   0.6963385500000000  0.6008988399999999  0.6457689900000000   0.1963385500000000  0.1008988400000000  0.8542310100000000   0.3991011600000000  0.6963385500000000  0.3542310100000000   0.6008988399999999  0.3036614500000000  0.3542310100000000   0.8036614500000000  0.8991011600000000  0.8542310100000000   0.2060779100000000  0.0969273700000000  0.3697813100000000   0.4030726300000000  0.7060779100000000  0.8697813100000000   0.5969273700000000  0.2939220900000000  0.8697813100000000   0.7939220900000000  0.9030726300000000  0.3697813100000000   0.2939220900000000  0.4030726300000000  0.1302186900000000   0.0969273700000000  0.7939220900000000  0.6302186900000000   0.9030726300000000  0.2060779100000000  0.6302186900000000   0.7060779100000000  0.5969273700000000  0.1302186900000000vasp-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     2     1 0.000 0.000 0.000