# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a18f2fd4-0d3c-4b4d-b3a4-9515f6c2bdcd/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 SbClO / P2_1/c (14) / materials id 504662](https://mdr.nims.go.jp/datasets/f7ca8869-a929-4286-a4e8-819febdf7aaf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</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 = 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 Sb O Cl   1.0     7.9085444799999998    0.0000000000000000   -0.0991746600000000     0.0000000000000000   10.9473816799999994    0.0000000000000000    -2.3682600300000001    0.0000000000000000    9.0273218600000007 Sb O Cl  12  12  12Direct   0.2765083200000000  0.9752468200000000  0.4243574900000000   0.7234916800000000  0.4752468200000000  0.0756425100000000   0.7234916800000000  0.0247531800000000  0.5756425100000000   0.2765083200000000  0.5247531800000000  0.9243574900000000   0.0631681100000000  0.7491449600000000  0.0884717900000000   0.9368318900000000  0.2491449600000000  0.4115282100000000   0.9368318900000000  0.2508550400000000  0.9115282099999999   0.0631681100000000  0.7508550400000000  0.5884717900000001   0.5041185500000001  0.8196699700000000  0.2245039100000000   0.4958814500000000  0.3196699700000000  0.2754960900000000   0.4958814500000000  0.1803300300000000  0.7754960900000000   0.5041185500000001  0.6803300299999999  0.7245039099999999   0.5240460700000000  0.9274560300000000  0.4071046100000000   0.4759539300000000  0.4274560300000000  0.0928953900000000   0.4759539300000000  0.0725439700000000  0.5928953900000000   0.5240460700000000  0.5725439700000000  0.9071046100000000   0.2550285100000000  0.8398424300000000  0.2426529700000000   0.7449714900000000  0.3398424300000000  0.2573470300000000   0.7449714900000000  0.1601575700000000  0.7573470300000000   0.2550285100000000  0.6601575700000000  0.7426529700000000   0.2781414400000000  0.6613264300000000  0.0667269300000000   0.7218585600000000  0.1613264300000000  0.4332730700000000   0.7218585600000000  0.3386735700000000  0.9332730700000000   0.2781414400000000  0.8386735700000000  0.5667269300000000   0.0912691100000000  0.6039495600000000  0.4012283500000000   0.9087308900000000  0.1039495600000000  0.0987716500000000   0.9087308900000000  0.3960504400000000  0.5987716500000000   0.0912691100000000  0.8960504400000000  0.9012283500000000   0.5976985900000000  0.6396465900000000  0.3761931700000000   0.4023014100000000  0.1396465900000000  0.1238068300000000   0.4023014100000000  0.3603534100000000  0.6238068299999999   0.5976985900000000  0.8603534100000000  0.8761931700000000   0.8877280200000000  0.8936051700000001  0.3369686200000000   0.1122719800000000  0.3936051700000000  0.1630313800000000   0.1122719800000000  0.1063948300000000  0.6630313800000001   0.8877280200000000  0.6063948299999999  0.8369686199999999vasp-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     3     2     2 0.000 0.000 0.000