# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aae53a2a-47e3-4077-a1e2-77e94d4875a4/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 Ba4Sm2Cd3S10 / Cmc2_1 (36) / materials id 10410](https://mdr.nims.go.jp/datasets/2e50911c-c9d1-44e3-9bc2-2af40725c966)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <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>   8</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Cd Ba Sm   1.0     4.1631379300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.8660901199999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.4925718699999990 S Cd Ba Sm  40  12  16   8Direct   0.0000000000000000  0.0785342200000000  0.3226251000000000   0.5000000000000000  0.4214657800000000  0.8226251000000000   0.0000000000000000  0.0939765100000000  0.1828766600000000   0.5000000000000000  0.4060234900000000  0.6828766600000000   0.0000000000000000  0.1540584400000000  0.4902149900000000   0.5000000000000000  0.3459415600000000  0.9902149900000000   0.0000000000000000  0.1582987800000000  0.0178139400000000   0.5000000000000000  0.3417012200000000  0.5178139399999999   0.0000000000000000  0.2628139700000000  0.7703024100000000   0.5000000000000000  0.2371860300000000  0.2703024100000000   0.0000000000000000  0.2880331100000000  0.3767644300000000   0.5000000000000000  0.2119668900000000  0.8767644300000000   0.0000000000000000  0.2932880900000000  0.1320965700000000   0.5000000000000000  0.2067119100000000  0.6320965700000001   0.0000000000000000  0.4279010700000000  0.2467607800000000   0.5000000000000000  0.0720989300000000  0.7467607800000000   0.0000000000000000  0.4832055000000000  0.4309406900000000   0.5000000000000000  0.0167945000000000  0.9309406900000000   0.5000000000000000  0.0099804300000000  0.5718031299999999   0.0000000000000000  0.4900195700000000  0.0718031300000000   0.5000000000000000  0.5785342200000000  0.3226251000000000   0.0000000000000000  0.9214657800000000  0.8226251000000000   0.5000000000000000  0.5939765100000001  0.1828766600000000   0.0000000000000000  0.9060234900000000  0.6828766600000000   0.5000000000000000  0.6540584400000000  0.4902149900000000   0.0000000000000000  0.8459415600000000  0.9902149900000000   0.5000000000000000  0.6582987800000000  0.0178139400000000   0.0000000000000000  0.8417012200000000  0.5178139399999999   0.5000000000000000  0.7628139700000001  0.7703024100000000   0.0000000000000000  0.7371860299999999  0.2703024100000000   0.5000000000000000  0.7880331100000000  0.3767644300000000   0.0000000000000000  0.7119668900000000  0.8767644300000000   0.5000000000000000  0.7932880900000000  0.1320965700000000   0.0000000000000000  0.7067119100000000  0.6320965700000001   0.5000000000000000  0.9279010700000000  0.2467607800000000   0.0000000000000000  0.5720989300000000  0.7467607800000000   0.5000000000000000  0.9832055000000000  0.4309406900000000   0.0000000000000000  0.5167945000000000  0.9309406900000000   0.0000000000000000  0.5099804299999999  0.5718031299999999   0.5000000000000000  0.9900195700000000  0.0718031300000000   0.0000000000000000  0.2824611100000000  0.2316700600000000   0.5000000000000000  0.2175388900000000  0.7316700600000000   0.0000000000000000  0.3394232700000000  0.4613763700000000   0.5000000000000000  0.1605767300000000  0.9613763700000000   0.0000000000000000  0.3466315800000000  0.0445310500000000   0.5000000000000000  0.1533684200000000  0.5445310500000000   0.5000000000000000  0.7824611100000000  0.2316700600000000   0.0000000000000000  0.7175388899999999  0.7316700600000000   0.5000000000000000  0.8394232699999999  0.4613763700000000   0.0000000000000000  0.6605767300000001  0.9613763700000000   0.5000000000000000  0.8466315799999999  0.0445310500000000   0.0000000000000000  0.6533684200000001  0.5445310500000000   0.5000000000000000  0.4044398500000000  0.3383536000000000   0.0000000000000000  0.0955601500000000  0.8383536000000000   0.5000000000000000  0.4252905600000000  0.1568574700000000   0.0000000000000000  0.0747094400000000  0.6568574700000001   0.0000000000000000  0.3351838700000000  0.6091032300000000   0.5000000000000000  0.1648161300000000  0.1091032300000000   0.0000000000000000  0.3374073200000000  0.8923325100000000   0.5000000000000000  0.1625926800000000  0.3923325100000000   0.0000000000000000  0.9044398500000000  0.3383536000000000   0.5000000000000000  0.5955601500000001  0.8383536000000000   0.0000000000000000  0.9252905600000000  0.1568574700000000   0.5000000000000000  0.5747094400000000  0.6568574700000001   0.5000000000000000  0.8351838700000001  0.6091032300000000   0.0000000000000000  0.6648161299999999  0.1091032300000000   0.5000000000000000  0.8374073200000001  0.8923325100000000   0.0000000000000000  0.6625926799999999  0.3923325100000000   0.5000000000000000  0.4963108300000000  0.4992832600000000   0.0000000000000000  0.0036891700000000  0.9992832600000000   0.0000000000000000  0.4174572200000000  0.7538437900000000   0.5000000000000000  0.0825427800000000  0.2538437900000000   0.0000000000000000  0.9963108300000000  0.4992832600000000   0.5000000000000000  0.5036891700000000  0.9992832600000000   0.5000000000000000  0.9174572200000000  0.7538437900000000   0.0000000000000000  0.5825427800000000  0.2538437900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     5     1     1 0.000 0.000 0.000