# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a0aa15ae-c1a8-422b-94c4-7dd41dff2c12/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 Sr2Ga2S5 / Pbca (61) / materials id 14680](https://mdr.nims.go.jp/datasets/280533f2-6a92-4d63-8b0e-5d3c23cc8955)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Sr   1.0    11.1007832299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3843356000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9305776100000003 S Ga Sr  40  16  16Direct   0.7552807699999999  0.4594323900000000  0.3604449000000000   0.2552807700000000  0.0405676100000000  0.6395550999999999   0.7447192300000001  0.5405676100000000  0.8604449000000001   0.2447192300000000  0.9594323900000000  0.1395551000000000   0.2447192300000000  0.5405676100000000  0.6395550999999999   0.7447192300000001  0.9594323900000000  0.3604449000000000   0.2552807700000000  0.4594323900000000  0.1395551000000000   0.7552807699999999  0.0405676100000000  0.8604449000000001   0.2357740800000000  0.7929813000000000  0.4856235900000000   0.7357740800000000  0.7070187000000000  0.5143764100000000   0.2642259200000000  0.2070187000000000  0.9856235900000000   0.7642259200000000  0.2929813000000000  0.0143764100000000   0.7642259200000000  0.2070187000000000  0.5143764100000000   0.2642259200000000  0.2929813000000000  0.4856235900000000   0.7357740800000000  0.7929813000000000  0.0143764100000000   0.2357740800000000  0.7070187000000000  0.9856235900000000   0.4299096800000000  0.5662914200000000  0.3855166400000000   0.0057550100000000  0.2793202000000000  0.2218520600000000   0.9299096800000000  0.9337085800000000  0.6144833599999999   0.5700903200000000  0.0662914200000000  0.1144833600000000   0.5700903200000000  0.4337085800000000  0.6144833599999999   0.0700903200000000  0.0662914200000000  0.3855166400000000   0.9299096800000000  0.5662914200000000  0.1144833600000000   0.4299096800000000  0.9337085800000000  0.8855166400000000   0.9051873200000000  0.0247354700000000  0.1211270300000000   0.4051873200000000  0.4752645300000000  0.8788729700000000   0.5948126800000000  0.9752645300000000  0.6211270300000000   0.0948126800000000  0.5247354700000000  0.3788729700000000   0.0948126800000000  0.9752645300000000  0.8788729700000000   0.5948126800000000  0.5247354700000000  0.1211270300000000   0.4051873200000000  0.0247354700000000  0.3788729700000000   0.9051873200000000  0.4752645300000000  0.6211270300000000   0.0057550100000000  0.2206798000000000  0.7218520600000000   0.5057550100000000  0.2793202000000000  0.2781479400000000   0.4942449900000000  0.7793202000000000  0.2218520600000000   0.9942449900000000  0.7206798000000000  0.7781479400000000   0.9942449900000000  0.7793202000000000  0.2781479400000000   0.4942449900000000  0.7206798000000000  0.7218520600000000   0.5057550100000000  0.2206798000000000  0.7781479400000000   0.0700903200000000  0.4337085800000000  0.8855166400000000   0.5601169100000001  0.4509796700000000  0.2977813500000000   0.0601169100000000  0.0490203300000000  0.7022186500000001   0.9398830900000000  0.5490203299999998  0.7977813499999999   0.4398830900000000  0.9509796700000001  0.2022186500000000   0.4398830900000000  0.5490203299999998  0.7022186500000001   0.9398830900000000  0.9509796700000001  0.2977813500000000   0.0601169100000000  0.4509796700000000  0.2022186500000000   0.5601169100000001  0.0490203300000000  0.7977813499999999   0.7749774600000000  0.0273597500000000  0.5362544299999998   0.2749774600000000  0.4726402500000000  0.4637455700000000   0.7250225400000000  0.9726402500000000  0.0362544300000000   0.2250225400000000  0.5273597500000000  0.9637455700000001   0.2250225400000000  0.9726402500000000  0.4637455700000000   0.7250225400000000  0.5273597500000000  0.5362544299999998   0.2749774600000000  0.0273597500000000  0.9637455700000001   0.7749774600000000  0.4726402500000000  0.0362544300000000   0.7479120200000000  0.6909365599999999  0.2549245700000000   0.2479120200000000  0.8090634400000000  0.7450754300000000   0.7520879800000000  0.3090634400000000  0.7549245700000000   0.2520879800000000  0.1909365600000000  0.2450754300000000   0.2520879800000000  0.3090634400000000  0.7450754300000000   0.7520879800000000  0.1909365600000000  0.2549245700000000   0.2479120200000000  0.6909365599999999  0.2450754300000000   0.7479120200000000  0.8090634400000000  0.7549245700000000   0.4991801700000000  0.8034677500000000  0.4746806600000000   0.9991801700000000  0.6965322500000000  0.5253193400000000   0.0008198300000000  0.1965322500000000  0.9746806600000000   0.5008198300000000  0.3034677500000000  0.0253193400000000   0.5008198300000000  0.1965322500000000  0.5253193400000000   0.0008198300000000  0.3034677500000000  0.4746806600000000   0.9991801700000000  0.8034677500000000  0.0253193400000000   0.4991801700000000  0.6965322500000000  0.9746806600000000vasp-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