# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aaf739f6-4108-4c19-ba87-00293063ba9b/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 Ba3Si5O13 / P2_1/c (14) / materials id 29223](https://mdr.nims.go.jp/datasets/a9325887-963c-4eca-a97a-1adb15bfbb6d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  52</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  20</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Si Ba   1.0    20.2633396300000008    0.0000000000000000    0.0042386200000000     0.0000000000000000    4.7106019899999998    0.0000000000000000    -2.0913174699999999    0.0000000000000000   13.7055753199999995 O Si Ba  52  20  12Direct   0.4977463000000000  0.1569877800000000  0.2872544300000000   0.5022537000000000  0.6569877800000000  0.2127455700000000   0.5022537000000000  0.8430122200000000  0.7127455700000001   0.4977463000000000  0.3430122200000000  0.7872544299999999   0.4784441800000000  0.7349358699999999  0.4057584100000000   0.5215558200000000  0.2349358700000000  0.0942415900000000   0.5215558200000000  0.2650641300000000  0.5942415900000000   0.4784441800000000  0.7650641300000001  0.9057584100000000   0.5970629500000000  0.8062415500000000  0.3558605200000000   0.4029370500000000  0.3062415500000000  0.1441394800000000   0.4029370500000000  0.1937584500000000  0.6441394800000000   0.5970629500000000  0.6937584500000000  0.8558605200000000   0.6879716400000000  0.7391845699999999  0.2282693600000000   0.3120283600000000  0.2391845700000000  0.2717306400000000   0.3120283600000000  0.2608154300000000  0.7717306400000000   0.6879716400000000  0.7608154300000000  0.7282693600000000   0.6988686600000000  0.1588149700000000  0.3557793400000000   0.3011313400000000  0.6588149700000000  0.1442206600000000   0.3011313400000000  0.8411850300000000  0.6442206600000000   0.6988686600000000  0.3411850300000000  0.8557793400000000   0.7904686100000000  0.2460955100000000  0.5140261900000000   0.7154652300000000  0.6571461500000000  0.4288789500000000   0.2845347700000000  0.3428538500000000  0.5711210500000000   0.7154652300000000  0.8428538500000000  0.9288789500000000   0.6657553000000000  0.2588354900000000  0.5403290800000000   0.3342447000000000  0.7588354900000001  0.9596709200000000   0.3342447000000000  0.7411645099999999  0.4596709200000000   0.6657553000000000  0.2411645100000000  0.0403290800000000   0.8659743900000000  0.2781765200000000  0.3674189100000000   0.1340256100000000  0.7781765200000000  0.1325810900000000   0.1340256100000000  0.7218234800000001  0.6325810900000000   0.8659743900000000  0.2218234800000000  0.8674189100000000   0.9812686000000000  0.7169532700000000  0.1615278800000000   0.0187314000000000  0.2169532700000000  0.3384721200000000   0.0187314000000000  0.2830467300000000  0.8384721200000000   0.9812686000000000  0.7830467300000000  0.6615278800000000   0.8515953300000000  0.7741503700000000  0.1789097900000000   0.1484046700000000  0.2741503700000000  0.3210902100000000   0.1484046700000000  0.2258496300000000  0.8210902099999999   0.8515953300000000  0.7258496300000000  0.6789097900000001   0.9159303200000000  0.1227321400000000  0.0621115300000000   0.0840696800000000  0.6227321400000000  0.4378884700000000   0.0840696800000000  0.8772678600000000  0.9378884700000000   0.9159303200000000  0.3772678600000000  0.5621115300000000   0.8867915100000000  0.6265970900000000  0.0013518600000000   0.1132084900000000  0.1265970900000000  0.4986481400000000   0.1132084900000000  0.3734029100000000  0.9986481400000000   0.8867915100000000  0.8734029100000000  0.5013518600000000   0.7904686100000000  0.2539044900000000  0.0140261900000000   0.2095313900000000  0.7539044900000000  0.4859738100000000   0.2095313900000000  0.7460955100000000  0.9859738100000000   0.2845347700000000  0.1571461500000000  0.0711210500000000   0.5164427000000000  0.8247687700000000  0.3181692900000000   0.4835573000000000  0.3247687700000000  0.1818307100000000   0.4835573000000000  0.1752312300000000  0.6818307100000001   0.5164427000000000  0.6752312300000001  0.8181692899999999   0.6745445000000000  0.8267082400000000  0.3344943700000000   0.3254555000000000  0.3267082400000000  0.1655056300000000   0.3254555000000000  0.1732917600000000  0.6655056300000000   0.6745445000000000  0.6732917600000000  0.8344943700000000   0.7140056200000000  0.3229439200000000  0.4623783900000000   0.2859943800000000  0.8229439199999999  0.0376216100000000   0.2859943800000000  0.6770560800000001  0.5376216100000000   0.7140056200000000  0.1770560800000000  0.9623783900000000   0.8638773300000000  0.2042796800000000  0.4788970000000000   0.1361226700000000  0.7042796800000000  0.0211030000000000   0.1361226700000000  0.7957203200000000  0.5211030000000000   0.8638773300000000  0.2957203200000000  0.9788970000000000   0.9073084200000000  0.7037207100000000  0.6074223400000001   0.0926915800000000  0.2037207100000000  0.8925776599999999   0.0926915800000000  0.2962792900000000  0.3925776600000000   0.9073084200000000  0.7962792900000000  0.1074223400000000   0.5925359000000000  0.7508014000000001  0.0646911200000000   0.4074641000000000  0.2508014000000000  0.4353088800000000   0.4074641000000000  0.2491986000000000  0.9353088800000000   0.5925359000000000  0.7491985999999999  0.5646911200000000   0.7738788800000000  0.2967482200000000  0.2063631200000000   0.2261211200000000  0.7967482200000000  0.2936368800000000   0.2261211200000000  0.7032517800000000  0.7936368800000000   0.7738788800000000  0.2032517800000000  0.7063631200000000   0.9488620900000000  0.7236006300000000  0.3430747100000000   0.0511379100000000  0.2236006300000000  0.1569252900000000   0.0511379100000000  0.2763993700000000  0.6569252900000000   0.9488620900000000  0.7763993700000000  0.8430747100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     1 0.000 0.000 0.000