# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d34b5112-5706-4a3f-8709-49e395ebfbf0/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 Ba6Zn(InCl10)2 / P2_1/c (14) / materials id 569635](https://mdr.nims.go.jp/datasets/e027c206-0b36-4a04-a54d-0122f9b167fa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 Zn In Cl   1.0    19.5215262900000006    0.0000000000000000   -0.0587112800000000     0.0000000000000000   10.1106777200000000    0.0000000000000000    -6.4416633399999998    0.0000000000000000   16.5938674900000009 Ba Zn In Cl  24   4   8  80Direct   0.9601853600000000  0.2094425300000000  0.2643469700000000   0.5261242200000000  0.2627113600000000  0.0108974500000000   0.2687371400000000  0.2527529600000000  0.0581500300000000   0.7312628600000000  0.7472470400000000  0.9418499700000000   0.0398146400000000  0.7905574700000000  0.7356530299999999   0.9601853600000000  0.2905574700000000  0.7643469700000000   0.2687371400000000  0.2472470400000000  0.5581500300000000   0.4738757800000000  0.7627113599999999  0.4891025500000000   0.4958204000000000  0.5077947100000000  0.7506613000000000   0.4958204000000000  0.9922052900000000  0.2506613000000000   0.7347335800000000  0.5151438200000000  0.1806818900000000   0.4738757800000000  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0.7608815799999999  0.6516514099999999   0.5579797100000000  0.7487242900000000  0.3672466600000000   0.3267387200000000  0.4492833800000000  0.2087237800000000   0.8629596400000000  0.6725075300000001  0.1275661200000000   0.8376122000000000  0.3275517000000000  0.3238603300000000   0.0147822400000000  0.0029511900000000  0.1740297300000000   0.1681290100000000  0.3075161900000000  0.6681713000000000   0.6808048900000000  0.7838399700000001  0.0965876500000000   0.1789790500000000  0.5138592100000000  0.2836554900000000   0.0036252500000000  0.8256914200000001  0.0069228800000000   0.5618515200000000  0.2391184200000000  0.3483485900000000   0.0082892300000000  0.4292149600000000  0.1489436700000000   0.3191951100000000  0.2161600300000000  0.9034123500000000   0.6742728600000000  0.9873381500000000  0.8216016800000000   0.9917107700000000  0.5707850400000001  0.8510563300000000   0.1722145800000000  0.8120110600000000  0.3851281500000000   0.9963747500000000  0.1743085800000000  0.9930771200000000   0.1548738200000000  0.9975874400000000  0.5540660900000001   0.5618515200000000  0.2608815800000000  0.8483485900000001   0.8210209500000000  0.0138592100000000  0.2163445100000000   0.6732612800000000  0.9492833800000000  0.2912762200000000   0.4547678300000000  0.0155496500000000  0.8981878599999999   0.4381484800000000  0.7391184200000001  0.1516514100000000   0.9852177600000001  0.9970488100000000  0.8259702700000000   0.3264585200000000  0.5149785300000000  0.0056853500000000   0.1370403600000000  0.1725075300000000  0.3724338800000000   0.1548738200000000  0.5024125600000000  0.0540660900000000   0.3267387200000000  0.0507166200000000  0.7087237800000000   0.1623878000000000  0.6724483000000000  0.6761396700000000   0.4547678300000000  0.4844503500000000  0.3981878600000000   0.5611507600000001  0.9768969199999999  0.6087261600000000   0.8451261800000001  0.0024125600000000  0.4459339100000000   0.3264585200000000  0.9850214700000000  0.5056853500000000   0.9852177600000001  0.5029511900000000  0.3259702700000000   0.6658318800000000  0.4052473000000000  0.5178392100000000   0.8277854200000000  0.1879889400000000  0.6148718500000000   0.4420202900000000  0.2487242900000000  0.1327533400000000   0.0082892300000000  0.0707850400000000  0.6489436700000000   0.3403597900000000  0.7425376800000000  0.3080824800000000   0.6735414800000000  0.4850214700000000  0.9943146500000000   0.0036252500000000  0.6743085799999999  0.5069228800000001   0.9963747500000000  0.3256914200000000  0.4930771200000000   0.8629596400000000  0.8274924700000000  0.6275661200000000   0.8318709900000000  0.8075161900000000  0.8318287000000000   0.5452321700000000  0.9844503500000000  0.1018121400000000   0.6658318800000000  0.0947527000000000  0.0178392100000000   0.1681290100000000  0.1924838100000000  0.1681713000000000   0.4388492400000000  0.4768969200000000  0.8912738400000000   0.6735414800000000  0.0149785300000000  0.4943146500000000   0.5452321700000000  0.5155496500000001  0.6018121400000001   0.5579797100000000  0.7512757100000000  0.8672466599999999   0.3257271400000000  0.0126618500000000  0.1783983200000000   0.8357743200000000  0.0066349600000000  0.0003339700000000   0.4388492400000000  0.0231030800000000  0.3912738400000000   0.3257271400000000  0.4873381500000000  0.6783983200000000   0.9917107700000000  0.9292149600000000  0.3510563300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     1 0.000 0.000 0.000