# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2910bd27-ded5-48f5-a8be-a341a202f248/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 ZrSnCl6 / Pc (7) / materials id 29018](https://mdr.nims.go.jp/datasets/2096d824-4f83-43d4-92e4-f2a3a87e7a31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  12</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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 Cl Zr Sn   1.0    11.4746938299999997    0.0000000000000000    0.0466221200000000     0.0000000000000000    6.3662125800000000    0.0000000000000000    -0.5408762400000000    0.0000000000000000   18.2322352800000012 Cl Zr Sn  36   6   6Direct   0.8444064300000000  0.8523227300000000  0.2488374600000000   0.8444064300000000  0.1476772700000000  0.7488374600000001   0.3215989900000000  0.3326698800000000  0.2355444700000000   0.3215989900000000  0.6673301200000000  0.7355444700000000   0.0258039400000000  0.6642570700000000  0.0704974100000000   0.0258039400000000  0.3357429300000000  0.5704974100000000   0.6578029700000000  0.6426430800000000  0.4470454800000000   0.6578029700000000  0.3573569200000000  0.9470454800000000   0.1591381800000000  0.1463693400000000  0.4136096900000000   0.1591381800000000  0.8536306600000000  0.9136096900000000   0.1703004500000000  0.8475249600000000  0.5731447599999999   0.1703004500000000  0.1524750400000000  0.0731447600000000   0.6734323000000000  0.6479846800000000  0.7586403900000001   0.6734323000000000  0.3520153200000000  0.2586403900000000   0.1660754000000000  0.1378503600000000  0.7292378200000000   0.1660754000000000  0.8621496399999999  0.2292378200000000   0.8528639000000000  0.1887762600000000  0.4193108100000000   0.8528639000000000  0.8112237400000000  0.9193108100000000   0.3483241900000000  0.6638460600000000  0.4345950100000000   0.3483241900000000  0.3361539400000000  0.9345950100000000   0.4884085600000000  0.1813295300000000  0.4235274200000000   0.4884085600000000  0.8186704700000000  0.9235274200000000   0.9916328800000000  0.6963906100000000  0.4236066200000000   0.9916328800000000  0.3036093900000000  0.9236066200000000   0.8600956500000000  0.1139360000000000  0.0776866800000000   0.8600956500000000  0.8860640000000000  0.5776866800000000   0.3334984900000000  0.6973442700000000  0.0798204500000000   0.3334984900000000  0.3026557300000000  0.5798204499999999   0.9986086300000000  0.3394673500000000  0.2528376200000000   0.9986086300000000  0.6605326499999999  0.7528376200000000   0.4698668300000000  0.1496186600000000  0.7435513000000000   0.4698668300000000  0.8503813400000000  0.2435513000000000   0.6264813200000000  0.6876079100000000  0.0942990000000000   0.6264813200000000  0.3123920900000000  0.5942990000000000   0.4795885200000000  0.1953904800000000  0.0912954900000000   0.4795885200000000  0.8046095200000000  0.5912954900000000   0.4984596900000000  0.5235847200000000  0.0034775200000000   0.4984596900000000  0.4764152800000000  0.5034775200000000   0.3257354600000000  0.0123075700000000  0.1652750000000000   0.3257354600000000  0.9876924300000000  0.6652750000000001   0.0033646300000000  0.0239683600000000  0.4975931500000000   0.0033646300000000  0.9760316400000000  0.9975931500000000   0.6806088200000000  0.0041446100000000  0.3305965600000000   0.6806088200000000  0.9958553900000000  0.8305965600000000   0.1577673900000000  0.4860055700000000  0.8357476300000000   0.1577673900000000  0.5139944300000000  0.3357476300000000   0.8341362900000000  0.5092025999999998  0.1681223000000000   0.8341362900000000  0.4907974000000000  0.6681223000000001vasp-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     3     1 0.000 0.000 0.000