# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/290099ac-82c1-4301-907e-fc4e5f8d87f2/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 Zr(SeCl6)2 / Fdd2 (43) / materials id 570544](https://mdr.nims.go.jp/datasets/e21084fc-8c8c-4a32-b0d6-6087a2409415)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  96</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 = 341.213600     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 Zr Se Cl   1.0    11.9942096800000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.8056999600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.7178431799999991 Zr Se Cl   8  16  96Direct   0.7500000000000000  0.7500000000000000  0.1228588900000000   0.5000000000000000  0.0000000000000000  0.3728588900000000   0.7500000000000000  0.2500000000000000  0.6228588900000001   0.5000000000000000  0.5000000000000000  0.8728588900000001   0.2500000000000000  0.7500000000000000  0.6228588900000001   0.0000000000000000  0.0000000000000000  0.8728588900000001   0.2500000000000000  0.2500000000000000  0.1228588900000000   0.0000000000000000  0.5000000000000000  0.3728588900000000   0.0036739700000000  0.2268559200000000  0.4561626300000000   0.2463260300000000  0.9768559200000000  0.2061626300000000   0.7536739700000000  0.0231440800000000  0.2061626300000000   0.9963260300000000  0.7731440800000000  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0.6064171700000001  0.1715664100000000  0.8795050100000000   0.8894209700000000  0.8335684800000001  0.5301887599999999   0.8689816200000000  0.0932297600000000  0.6256625600000000   0.8668564599999999  0.8481582500000000  0.7034946700000000   0.1232258400000000  0.9226688100000000  0.7953392600000000   0.1310183800000000  0.9067702399999999  0.6256625600000000   0.8732258400000000  0.3273311900000000  0.5453392600000000   0.1123939100000000  0.9140457500000000  0.9544426700000000   0.3605790300000000  0.0835684800000000  0.7801887600000000   0.1105790300000000  0.1664315200000000  0.5301887599999999   0.3810183800000000  0.3432297600000000  0.8756625600000000   0.8767741600000000  0.0773311900000000  0.7953392600000000   0.1376060900000000  0.6640457500000000  0.7044426699999999   0.3564171700000000  0.0784335900000000  0.6295050099999999   0.3831435400000000  0.0981582500000000  0.9534946700000000   0.6394209700000000  0.9164315199999999  0.7801887600000000   0.3623939100000000  0.8359542500000000  0.7044426699999999   0.6168564599999999  0.9018417500000000  0.9534946700000000   0.1435828300000000  0.4215664100000000  0.6295050099999999   0.1267741600000000  0.1726688100000000  0.0453392600000000   0.3935828300000000  0.3284335900000000  0.3795050100000000   0.1331435400000000  0.6518417500000000  0.2034946700000000   0.3876060900000000  0.0859542500000000  0.4544426700000000   0.1189816200000000  0.6567702399999999  0.3756625600000000   0.6064171700000001  0.6715664100000001  0.3795050100000000   0.8894209700000000  0.3335684800000000  0.0301887600000000   0.8689816200000000  0.5932297600000001  0.1256625600000000   0.8668564599999999  0.3481582500000000  0.2034946700000000   0.1232258400000000  0.4226688100000000  0.2953392600000000   0.1310183800000000  0.4067702400000000  0.1256625600000000   0.8732258400000000  0.8273311900000000  0.0453392600000000   0.1123939100000000  0.4140457500000000  0.4544426700000000   0.3605790300000000  0.5835684800000001  0.2801887600000000   0.1105790300000000  0.6664315199999999  0.0301887600000000   0.3810183800000000  0.8432297600000001  0.3756625600000000   0.8767741600000000  0.5773311900000000  0.2953392600000000   0.1376060900000000  0.1640457500000000  0.2044426700000000   0.3564171700000000  0.5784335899999999  0.1295050100000000   0.3831435400000000  0.5981582500000000  0.4534946700000000   0.6394209700000000  0.4164315200000000  0.2801887600000000   0.3623939100000000  0.3359542500000000  0.2044426700000000   0.6168564599999999  0.4018417500000000  0.4534946700000000   0.1435828300000000  0.9215664100000001  0.1295050100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1 0.000 0.000 0.000