# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2191c3ae-040e-46c1-ae74-444aec289a2d/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 LaGaS3 / P2_1/c (14) / materials id 4816](https://mdr.nims.go.jp/datasets/74844da7-93dd-47d0-865c-e10fd1f54e94)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</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 = 367.498300     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 S Ga La   1.0    10.2193785899999998    0.0000000000000000    0.0320341200000000     0.0000000000000000   10.4416190400000009    0.0000000000000000    -1.9091227500000001    0.0000000000000000   12.5705564600000006 S Ga La  36  12  12Direct   0.1050550000000000  0.7651835400000000  0.2487645300000000   0.8949450000000000  0.2651835400000000  0.2512354700000000   0.8949450000000000  0.2348164600000000  0.7512354700000000   0.1050550000000000  0.7348164600000000  0.7487645300000000   0.7056611100000000  0.7189402499999999  0.0780552200000000   0.2943388900000000  0.2189402500000000  0.4219447800000000   0.2943388900000000  0.2810597500000000  0.9219447800000000   0.7056611100000000  0.7810597500000001  0.5780552200000000   0.4407723600000000  0.6877922000000001  0.7046205500000000   0.5592276400000000  0.1877922000000000  0.7953794500000000   0.5592276400000000  0.3122078000000000  0.2953794500000000   0.4407723600000000  0.8122078000000000  0.2046205500000000   0.0086009300000000  0.6616416000000001  0.9863275300000000   0.9913990700000000  0.1616416000000000  0.5136724699999999   0.7549075100000000  0.5469543600000000  0.8255014000000001   0.9913990700000000  0.3383584000000000  0.0136724700000000   0.3305954700000000  0.5912750099999999  0.9577339600000000   0.6694045300000000  0.0912750100000000  0.5422660400000000   0.6694045300000000  0.4087249900000000  0.0422660400000000   0.3305954700000000  0.9087249900000000  0.4577339600000000   0.7512983700000000  0.5921603500000000  0.3272850200000000   0.2487016300000000  0.0921603500000000  0.1727149800000000   0.2487016300000000  0.4078396500000000  0.6727149800000001   0.7512983700000000  0.9078396500000000  0.8272850200000000   0.9413695100000000  0.9840987600000000  0.1059665000000000   0.0586304900000000  0.4840987600000000  0.3940335000000000   0.0586304900000000  0.0159012400000000  0.8940335000000000   0.9413695100000000  0.5159012400000000  0.6059665000000001   0.4023067900000000  0.9262122500000000  0.9135910899999999   0.5976932100000000  0.4262122500000000  0.5864089100000001   0.5976932100000000  0.0737877500000000  0.0864089100000000   0.4023067900000000  0.5737877499999999  0.4135910900000000   0.7549075100000000  0.9530456400000000  0.3255014000000000   0.2450924900000000  0.4530456400000000  0.1744986000000000   0.2450924900000000  0.0469543600000000  0.6744985999999999   0.0086009300000000  0.8383583999999999  0.4863275300000000   0.7474611600000001  0.9171251700000000  0.1475607400000000   0.2525388400000000  0.4171251700000000  0.3524392600000000   0.2525388400000000  0.0828748300000000  0.8524392600000000   0.7474611600000001  0.5828748300000000  0.6475607400000001   0.8027523900000000  0.7698308300000000  0.4251266800000000   0.1972476100000000  0.2698308300000000  0.0748733200000000   0.1972476100000000  0.2301691700000000  0.5748733200000000   0.8027523900000000  0.7301691699999999  0.9251266800000000   0.3153716000000000  0.7473356300000000  0.8298451900000000   0.6846284000000000  0.2473356300000000  0.6701548100000000   0.6846284000000000  0.2526643700000000  0.1701548100000000   0.3153716000000000  0.7526643700000000  0.3298451900000000   0.9425412800000000  0.9696983000000000  0.6731519500000001   0.0574587200000000  0.4696983000000000  0.8268480499999999   0.0574587200000000  0.0303017000000000  0.3268480500000000   0.9425412800000000  0.5303017000000000  0.1731519500000000   0.5137104300000002  0.9480599000000000  0.6753240899999999   0.4862895700000000  0.4480599000000000  0.8246759100000001   0.4862895700000000  0.0519401000000000  0.3246759100000000   0.5137104300000002  0.5519400999999999  0.1753240900000000   0.1914108300000000  0.8533193700000000  0.0559845400000000   0.8085891700000000  0.3533193700000000  0.4440154600000000   0.8085891700000000  0.1466806300000000  0.9440154600000000   0.1914108300000000  0.6466806300000000  0.5559845400000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     2 0.000 0.000 0.000