# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/118dc7e7-9377-49b1-b343-89560d13932a/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 Ba4LaGe3SbSe13 / P2_1/c (14) / materials id 683936](https://mdr.nims.go.jp/datasets/83e61845-45f1-4bad-a9ec-6ba54196cf3e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   4</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  52</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 Ba La Ge Sb Se   1.0    16.2323425800000010    0.0000000000000000    0.0322944300000000     0.0000000000000000   12.4458030399999995    0.0000000000000000    -3.0126313599999999    0.0000000000000000   12.5749923199999998 Ba La Ge Sb Se  16   4  12   4  52Direct   0.6370424700000000  0.6845927100000000  0.8444398600000000   0.9472279000000000  0.3220335100000000  0.5454612700000000   0.9472279000000000  0.1779664900000000  0.0454612700000000   0.2549522100000000  0.6711107300000000  0.7711814800000000   0.0527721000000000  0.8220335100000000  0.9545387300000000   0.3629575300000000  0.1845927100000000  0.6555601400000000   0.2549522100000000  0.8288892700000000  0.2711814800000000   0.1510372000000000  0.1731031500000000  0.3519125500000000   0.1510372000000000  0.3268968500000000  0.8519125500000000   0.8489628000000000  0.6731031500000000  0.1480874500000000   0.0527721000000000  0.6779664900000000  0.4545387300000000   0.6370424700000000  0.8154072900000000  0.3444398600000000   0.3629575300000000  0.3154072900000000  0.1555601400000000   0.7450477900000000  0.3288892700000000  0.2288185200000000   0.7450477900000000  0.1711107300000000  0.7288185200000000   0.8489628000000000  0.8268968500000000  0.6480874500000000   0.6417478400000001  0.4775835100000000  0.5463656299999999   0.6417478400000001  0.0224164900000000  0.0463656300000000   0.3582521600000000  0.5224164900000000  0.4536343700000000   0.3582521600000000  0.9775835100000000  0.9536343700000000   0.3291980300000000  0.6160279300000000  0.0756623600000000   0.5149577200000000  0.7665273800000000  0.0615129000000000   0.1812706500000000  0.4099654900000000  0.5776213800000001   0.6708019700000001  0.1160279300000000  0.4243376400000000   0.4850422800000000  0.2665273800000000  0.4384871000000000   0.8187293500000000  0.9099654900000000  0.9223786200000000   0.8187293500000000  0.5900345100000000  0.4223786200000000   0.1812706500000000  0.0900345100000000  0.0776213800000000   0.5149577200000000  0.7334726200000000  0.5615129000000000   0.4850422800000000  0.2334726200000000  0.9384871000000000   0.6708019700000001  0.3839720700000000  0.9243376400000000   0.3291980300000000  0.8839720700000000  0.5756623599999999   0.9174716800000000  0.0155635000000000  0.3628227400000000   0.9174716800000000  0.4844365000000000  0.8628227400000000   0.0825283200000000  0.5155635000000001  0.1371772600000000   0.0825283200000000  0.9844365000000000  0.6371772600000001   0.3201745500000000  0.4837409700000000  0.9472485600000000   0.0888220700000000  0.5100800000000000  0.6587632999999999   0.3214572300000000  0.0548818700000000  0.1658353000000000   0.0857143800000000  0.9453193100000000  0.4381788700000000   0.5206670500000000  0.3833505200000000  0.8446136600000000   0.6785427700000000  0.9451181300000000  0.8341647000000000   0.2618684900000000  0.7830384400000000  0.0154001000000000   0.3352125300000000  0.2152575500000000  0.9072054600000000   0.8356762200000000  0.9587612700000000  0.1031748900000000   0.9142856200000000  0.4453193100000000  0.0618211300000000   0.5206670500000000  0.1166494800000000  0.3446136600000000   0.6785427700000000  0.5548818700000000  0.3341647000000000   0.9446201600000000  0.2114559600000000  0.3065330300000000   0.3352125300000000  0.2847424500000000  0.4072054600000000   0.7321826100000000  0.0558542000000000  0.2837574500000000   0.0553798400000000  0.7114559600000000  0.1934669700000000   0.2678173900000000  0.5558542000000000  0.2162425500000000   0.2618684900000000  0.7169615600000000  0.5154001000000000   0.9111779300000000  0.4899200000000000  0.3412367000000000   0.3201745500000000  0.0162590300000000  0.4472485600000000   0.9446201600000000  0.2885440400000000  0.8065330300000000   0.6798254500000001  0.9837409700000000  0.5527514400000000   0.4793329500000000  0.6166494800000000  0.1553863400000000   0.8512461099999999  0.7747774000000001  0.3970198900000000   0.7381315100000000  0.2830384400000000  0.4845999000000000   0.0553798400000000  0.7885440400000000  0.6934669700000000   0.6647874700000000  0.7847424500000000  0.0927945400000000   0.4977907500000000  0.5676370300000000  0.6460656100000000   0.9111779300000000  0.0100800000000000  0.8412367000000001   0.4977907500000000  0.9323629700000000  0.1460656100000000   0.8512461099999999  0.7252225999999999  0.8970198900000000   0.3214572300000000  0.4451181300000000  0.6658353000000000   0.1643237800000000  0.4587612700000000  0.3968251100000000   0.0857143800000000  0.5546806900000000  0.9381788700000000   0.4525759000000000  0.7814259900000000  0.8807229900000000   0.7381315100000000  0.2169615600000000  0.9845999000000000   0.4525759000000000  0.7185740100000000  0.3807229900000000   0.1643237800000000  0.0412387300000000  0.8968251100000000   0.5022092500000002  0.4323629700000000  0.3539343900000000   0.6647874700000000  0.7152575500000000  0.5927945400000000   0.0888220700000000  0.9899200000000000  0.1587633000000000   0.5474241000000000  0.2814259900000000  0.6192770100000000   0.5022092500000002  0.0676370300000000  0.8539343900000000   0.9142856200000000  0.0546806900000000  0.5618211300000000   0.2678173900000000  0.9441458000000000  0.7162425500000000   0.6798254500000001  0.5162590300000001  0.0527514400000000   0.8356762200000000  0.5412387300000000  0.6031748900000000   0.5474241000000000  0.2185740100000000  0.1192770100000000   0.1487538900000000  0.2252226000000000  0.6029801100000001   0.7321826100000000  0.4441458000000000  0.7837574500000000   0.1487538900000000  0.2747774000000000  0.1029801100000000   0.4793329500000000  0.8833505200000000  0.6553863400000000vasp-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     1     2     2 0.000 0.000 0.000